Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409828/Gau-94748.inp" -scrdir="/scratch/webmo-1704971/409828/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 94749. 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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C8H7OBr 3'-bromoacetphenone --------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 H 14 B14 2 A13 3 D12 0 H 14 B15 2 A14 3 D13 0 H 14 B16 2 A15 3 D14 0 Variables: B1 1.21444 B2 1.5028 B3 1.39796 B4 1.38668 B5 1.38724 B6 1.3933 B7 1.3979 B8 1.08192 B9 1.08328 B10 1.08171 B11 1.91868 B12 1.08055 B13 1.51444 B14 1.08767 B15 1.09313 B16 1.09313 A1 120.23034 A2 122.00785 A3 119.53268 A4 121.35424 A5 118.93423 A6 119.41856 A7 118.45318 A8 119.34534 A9 120.36854 A10 119.25552 A11 120.95558 A12 120.70964 A13 108.68886 A14 110.96022 A15 110.96022 D1 0. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 180. D13 -59.66487 D14 59.66487 The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2144 estimate D2E/DX2 ! ! R2 R(2,3) 1.5028 estimate D2E/DX2 ! ! R3 R(2,14) 1.5144 estimate D2E/DX2 ! ! R4 R(3,4) 1.398 estimate D2E/DX2 ! ! R5 R(3,8) 1.3979 estimate D2E/DX2 ! ! R6 R(4,5) 1.3867 estimate D2E/DX2 ! ! R7 R(4,13) 1.0806 estimate D2E/DX2 ! ! R8 R(5,6) 1.3872 estimate D2E/DX2 ! ! R9 R(5,12) 1.9187 estimate D2E/DX2 ! ! R10 R(6,7) 1.3933 estimate D2E/DX2 ! ! R11 R(6,11) 1.0817 estimate D2E/DX2 ! ! R12 R(7,8) 1.3862 estimate D2E/DX2 ! ! R13 R(7,10) 1.0833 estimate D2E/DX2 ! ! R14 R(8,9) 1.0819 estimate D2E/DX2 ! ! R15 R(14,15) 1.0877 estimate D2E/DX2 ! ! R16 R(14,16) 1.0931 estimate D2E/DX2 ! ! R17 R(14,17) 1.0931 estimate D2E/DX2 ! ! A1 A(1,2,3) 120.2303 estimate D2E/DX2 ! ! A2 A(1,2,14) 120.7096 estimate D2E/DX2 ! ! A3 A(3,2,14) 119.06 estimate D2E/DX2 ! ! A4 A(2,3,4) 122.0078 estimate D2E/DX2 ! ! A5 A(2,3,8) 118.5736 estimate D2E/DX2 ! ! A6 A(4,3,8) 119.4186 estimate D2E/DX2 ! ! A7 A(3,4,5) 119.5327 estimate D2E/DX2 ! ! A8 A(3,4,13) 120.9556 estimate D2E/DX2 ! ! A9 A(5,4,13) 119.5117 estimate D2E/DX2 ! ! A10 A(4,5,6) 121.3542 estimate D2E/DX2 ! ! A11 A(4,5,12) 119.2555 estimate D2E/DX2 ! ! A12 A(6,5,12) 119.3902 estimate D2E/DX2 ! ! A13 A(5,6,7) 118.9342 estimate D2E/DX2 ! ! A14 A(5,6,11) 120.3685 estimate D2E/DX2 ! ! A15 A(7,6,11) 120.6972 estimate D2E/DX2 ! ! A16 A(6,7,8) 120.5037 estimate D2E/DX2 ! ! A17 A(6,7,10) 119.3453 estimate D2E/DX2 ! ! A18 A(8,7,10) 120.151 estimate D2E/DX2 ! ! A19 A(3,8,7) 120.2566 estimate D2E/DX2 ! ! A20 A(3,8,9) 118.4532 estimate D2E/DX2 ! ! A21 A(7,8,9) 121.2902 estimate D2E/DX2 ! ! A22 A(2,14,15) 108.6889 estimate D2E/DX2 ! ! A23 A(2,14,16) 110.9602 estimate D2E/DX2 ! ! A24 A(2,14,17) 110.9602 estimate D2E/DX2 ! ! A25 A(15,14,16) 109.399 estimate D2E/DX2 ! ! A26 A(15,14,17) 109.399 estimate D2E/DX2 ! ! A27 A(16,14,17) 107.409 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D3 D(14,2,3,4) 180.0 estimate D2E/DX2 ! ! D4 D(14,2,3,8) 0.0 estimate D2E/DX2 ! ! D5 D(1,2,14,15) 0.0 estimate D2E/DX2 ! ! D6 D(1,2,14,16) 120.3351 estimate D2E/DX2 ! ! D7 D(1,2,14,17) -120.3351 estimate D2E/DX2 ! ! D8 D(3,2,14,15) 180.0 estimate D2E/DX2 ! ! D9 D(3,2,14,16) -59.6649 estimate D2E/DX2 ! ! D10 D(3,2,14,17) 59.6649 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 61 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.214444 3 6 0 1.298435 0.000000 1.971071 4 6 0 2.535476 0.000000 1.319907 5 6 0 3.702308 0.000000 2.069158 6 6 0 3.669594 0.000000 3.456016 7 6 0 2.434655 0.000000 4.101159 8 6 0 1.258019 0.000000 3.368387 9 1 0 0.292281 0.000000 3.856141 10 1 0 2.401339 0.000000 5.183924 11 1 0 4.589732 0.000000 4.024744 12 35 0 5.395791 0.000000 1.167239 13 1 0 2.595677 0.000000 0.241033 14 6 0 -1.302066 0.000000 1.987850 15 1 0 -2.127886 0.000000 1.280000 16 1 0 -1.374974 -0.881035 2.630808 17 1 0 -1.374974 0.881035 2.630808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214444 0.000000 3 C 2.360308 1.502804 0.000000 4 C 2.858460 2.537669 1.397958 0.000000 5 C 4.241285 3.799687 2.405873 1.386677 0.000000 6 C 5.040830 4.300066 2.797759 2.418509 1.387244 7 C 4.769386 3.776330 2.414180 2.783078 2.394989 8 C 3.595642 2.494410 1.397900 2.414160 2.768130 9 H 3.867202 2.657817 2.136781 3.385913 3.849882 10 H 5.713099 4.639311 3.396884 3.866345 3.375543 11 H 6.104441 5.381768 3.879460 3.396485 2.147519 12 Br 5.520598 5.395997 4.175461 2.864386 1.918683 13 H 2.606844 2.772195 2.162376 1.080552 2.136977 14 C 2.376326 1.514442 2.600555 3.895238 5.005034 15 H 2.483203 2.128896 3.495319 4.663533 5.883360 16 H 3.096438 2.161681 2.891123 4.217381 5.183673 17 H 3.096438 2.161681 2.891123 4.217381 5.183673 6 7 8 9 10 6 C 0.000000 7 C 1.393299 0.000000 8 C 2.413166 1.386155 0.000000 9 H 3.400933 2.156340 1.081922 0.000000 10 H 2.143394 1.083278 2.145543 2.492215 0.000000 11 H 1.081714 2.156431 3.395750 4.300757 2.476441 12 Br 2.866750 4.168479 4.686812 5.768536 5.010040 13 H 3.389604 3.863483 3.401422 4.286565 4.946710 14 C 5.183909 4.292919 2.908594 2.456105 4.891840 15 H 6.192400 5.364300 3.978154 3.534644 5.979507 16 H 5.186989 4.177491 2.872786 2.248867 4.642754 17 H 5.186989 4.177491 2.872786 2.248867 4.642754 11 12 13 14 15 11 H 0.000000 12 Br 2.969018 0.000000 13 H 4.277000 2.949321 0.000000 14 C 6.233957 6.747940 4.271273 0.000000 15 H 7.256722 7.524522 4.836476 1.087672 0.000000 16 H 6.188457 6.982945 4.717342 1.093130 1.779826 17 H 6.188457 6.982945 4.717342 1.093130 1.779826 16 17 16 H 0.000000 17 H 1.762070 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Rotational constants (GHZ): 2.1136470 0.4603764 0.3789228 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0246996378 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.74D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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 Symmetry not 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) = -2958.54804519 A.U. after 14 cycles NFock= 14 Conv=0.78D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.82645 -62.48064 -56.30053 -56.29658 -56.29647 Alpha occ. eigenvalues -- -19.12259 -10.27533 -10.24793 -10.20688 -10.20674 Alpha occ. eigenvalues -- -10.20344 -10.20297 -10.20182 -10.18568 -8.69908 Alpha occ. eigenvalues -- -6.53025 -6.51760 -6.51729 -2.64060 -2.63690 Alpha occ. eigenvalues -- -2.63674 -2.62662 -2.62660 -1.05708 -0.89845 Alpha occ. eigenvalues -- -0.82649 -0.79032 -0.76258 -0.73906 -0.65617 Alpha occ. eigenvalues -- -0.62518 -0.56473 -0.53444 -0.49718 -0.48158 Alpha occ. eigenvalues -- -0.46272 -0.46176 -0.44323 -0.43687 -0.41035 Alpha occ. eigenvalues -- -0.41005 -0.38757 -0.37721 -0.37081 -0.32997 Alpha occ. eigenvalues -- -0.30183 -0.28392 -0.26836 -0.26410 Alpha virt. eigenvalues -- -0.08039 -0.04050 -0.02487 -0.00717 0.00672 Alpha virt. eigenvalues -- 0.00996 0.01692 0.03362 0.03692 0.03761 Alpha virt. eigenvalues -- 0.04629 0.05383 0.05850 0.06583 0.07460 Alpha virt. eigenvalues -- 0.07539 0.08522 0.08713 0.09840 0.10128 Alpha virt. eigenvalues -- 0.10626 0.12221 0.12424 0.12743 0.12992 Alpha virt. eigenvalues -- 0.14155 0.14566 0.15385 0.15612 0.15856 Alpha virt. eigenvalues -- 0.17174 0.17556 0.17910 0.18365 0.18717 Alpha virt. eigenvalues -- 0.19660 0.20311 0.21052 0.21064 0.21430 Alpha virt. eigenvalues -- 0.22331 0.22963 0.23651 0.24340 0.24897 Alpha virt. eigenvalues -- 0.25482 0.26652 0.26902 0.27979 0.29088 Alpha virt. eigenvalues -- 0.29458 0.29811 0.30658 0.31540 0.32667 Alpha virt. eigenvalues -- 0.33119 0.34823 0.35362 0.37525 0.38629 Alpha virt. eigenvalues -- 0.40199 0.40822 0.41510 0.42600 0.44335 Alpha virt. eigenvalues -- 0.45320 0.45940 0.47389 0.49022 0.49580 Alpha virt. eigenvalues -- 0.50512 0.51715 0.51847 0.52709 0.53363 Alpha virt. eigenvalues -- 0.54593 0.54785 0.56581 0.56618 0.58605 Alpha virt. eigenvalues -- 0.58973 0.60863 0.61018 0.61815 0.61949 Alpha virt. eigenvalues -- 0.62462 0.65130 0.65269 0.65749 0.67162 Alpha virt. eigenvalues -- 0.68019 0.69239 0.70100 0.70356 0.71406 Alpha virt. eigenvalues -- 0.73822 0.73866 0.76364 0.77477 0.77686 Alpha virt. eigenvalues -- 0.78800 0.79063 0.80482 0.82120 0.83211 Alpha virt. eigenvalues -- 0.83502 0.84507 0.86181 0.88303 0.89070 Alpha virt. eigenvalues -- 0.90128 0.94784 0.96979 0.99365 0.99750 Alpha virt. eigenvalues -- 1.03231 1.05227 1.06403 1.07751 1.10395 Alpha virt. eigenvalues -- 1.11016 1.12644 1.13982 1.15619 1.15786 Alpha virt. eigenvalues -- 1.16326 1.19425 1.20987 1.22670 1.25351 Alpha virt. eigenvalues -- 1.27254 1.28854 1.29090 1.29133 1.30773 Alpha virt. eigenvalues -- 1.31655 1.31976 1.32554 1.36328 1.38368 Alpha virt. eigenvalues -- 1.43536 1.45429 1.48013 1.49633 1.52515 Alpha virt. eigenvalues -- 1.53267 1.58835 1.60184 1.63325 1.64734 Alpha virt. eigenvalues -- 1.68362 1.69417 1.72287 1.74411 1.78949 Alpha virt. eigenvalues -- 1.79876 1.82223 1.82958 1.84036 1.87888 Alpha virt. eigenvalues -- 1.89461 1.91847 1.92559 1.96699 1.99394 Alpha virt. eigenvalues -- 1.99913 2.01429 2.10591 2.11229 2.16056 Alpha virt. eigenvalues -- 2.17114 2.21855 2.23201 2.24473 2.26684 Alpha virt. eigenvalues -- 2.31947 2.33962 2.36629 2.39786 2.44051 Alpha virt. eigenvalues -- 2.50631 2.53475 2.57387 2.60531 2.63079 Alpha virt. eigenvalues -- 2.63181 2.64078 2.69676 2.71370 2.74570 Alpha virt. eigenvalues -- 2.75959 2.78587 2.79605 2.79642 2.82280 Alpha virt. eigenvalues -- 2.85075 2.86397 2.90967 2.94597 3.00334 Alpha virt. eigenvalues -- 3.03105 3.04244 3.08186 3.11180 3.12931 Alpha virt. eigenvalues -- 3.14033 3.16301 3.18568 3.18792 3.25824 Alpha virt. eigenvalues -- 3.27693 3.28663 3.30587 3.31390 3.33550 Alpha virt. eigenvalues -- 3.35533 3.36728 3.37830 3.41004 3.43899 Alpha virt. eigenvalues -- 3.45615 3.45861 3.46783 3.51875 3.52722 Alpha virt. eigenvalues -- 3.53585 3.55721 3.57945 3.58626 3.59243 Alpha virt. eigenvalues -- 3.60685 3.61331 3.64245 3.66840 3.66846 Alpha virt. eigenvalues -- 3.72124 3.75813 3.76061 3.79387 3.82419 Alpha virt. eigenvalues -- 3.87437 3.89161 3.90661 3.92324 3.97392 Alpha virt. eigenvalues -- 4.03755 4.07227 4.10422 4.15504 4.18489 Alpha virt. eigenvalues -- 4.29321 4.36685 4.45597 4.55875 4.64343 Alpha virt. eigenvalues -- 4.76999 4.89151 5.07215 5.25909 5.38566 Alpha virt. eigenvalues -- 6.04671 6.18745 6.23965 6.24244 6.40558 Alpha virt. eigenvalues -- 6.42264 6.80807 6.86917 6.97809 7.04483 Alpha virt. eigenvalues -- 7.24406 7.28303 7.55809 7.69273 7.87019 Alpha virt. eigenvalues -- 23.62461 23.92801 23.98197 23.99748 24.04807 Alpha virt. eigenvalues -- 24.09895 24.15457 24.18667 48.11104 50.04216 Alpha virt. eigenvalues -- 289.76569 289.90263 290.099481020.95096 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.265777 0.206638 -0.041189 0.117837 0.049125 -0.012283 2 C 0.206638 6.844276 -1.317515 0.012619 -0.137725 0.220694 3 C -0.041189 -1.317515 7.193177 -0.301564 -0.062572 -0.237493 4 C 0.117837 0.012619 -0.301564 8.663237 -0.857272 -0.613608 5 C 0.049125 -0.137725 -0.062572 -0.857272 6.673946 0.049691 6 C -0.012283 0.220694 -0.237493 -0.613608 0.049691 6.738195 7 C -0.002832 0.228935 -0.064113 -0.277253 0.135344 0.109556 8 C -0.154426 0.221834 -0.162795 -1.080329 -0.042760 -0.273579 9 H 0.000305 0.032838 -0.109017 0.017095 0.000258 0.023614 10 H 0.000023 -0.000192 0.025946 0.004687 0.017194 -0.060109 11 H -0.000005 0.000220 -0.008568 -0.002575 -0.104610 0.470580 12 Br 0.002717 -0.006846 0.034075 0.125994 -0.159787 0.062146 13 H 0.009168 -0.008823 -0.050602 0.498407 -0.121840 -0.002335 14 C 0.003602 -0.562595 0.272012 -0.125314 0.019678 -0.077825 15 H 0.004245 -0.036006 -0.008321 -0.000631 0.001623 -0.000130 16 H 0.002095 -0.014003 -0.019637 0.010312 -0.002218 0.001619 17 H 0.002095 -0.014003 -0.019637 0.010312 -0.002218 0.001619 7 8 9 10 11 12 1 O -0.002832 -0.154426 0.000305 0.000023 -0.000005 0.002717 2 C 0.228935 0.221834 0.032838 -0.000192 0.000220 -0.006846 3 C -0.064113 -0.162795 -0.109017 0.025946 -0.008568 0.034075 4 C -0.277253 -1.080329 0.017095 0.004687 -0.002575 0.125994 5 C 0.135344 -0.042760 0.000258 0.017194 -0.104610 -0.159787 6 C 0.109556 -0.273579 0.023614 -0.060109 0.470580 0.062146 7 C 6.013886 -0.211230 0.005757 0.401134 -0.059402 0.059861 8 C -0.211230 8.034934 0.382180 -0.052638 0.041847 0.004795 9 H 0.005757 0.382180 0.580344 -0.005249 -0.000376 -0.000066 10 H 0.401134 -0.052638 -0.005249 0.578591 -0.005507 -0.000223 11 H -0.059402 0.041847 -0.000376 -0.005507 0.551273 -0.004653 12 Br 0.059861 0.004795 -0.000066 -0.000223 -0.004653 34.934042 13 H -0.011902 0.025053 -0.000353 0.000062 0.000064 -0.006016 14 C -0.048240 0.052632 -0.025779 0.001937 0.000514 0.003851 15 H -0.000495 -0.004990 0.000285 -0.000002 -0.000000 -0.000026 16 H 0.012767 -0.008672 -0.001074 -0.000004 -0.000000 -0.000027 17 H 0.012767 -0.008672 -0.001074 -0.000004 -0.000000 -0.000027 13 14 15 16 17 1 O 0.009168 0.003602 0.004245 0.002095 0.002095 2 C -0.008823 -0.562595 -0.036006 -0.014003 -0.014003 3 C -0.050602 0.272012 -0.008321 -0.019637 -0.019637 4 C 0.498407 -0.125314 -0.000631 0.010312 0.010312 5 C -0.121840 0.019678 0.001623 -0.002218 -0.002218 6 C -0.002335 -0.077825 -0.000130 0.001619 0.001619 7 C -0.011902 -0.048240 -0.000495 0.012767 0.012767 8 C 0.025053 0.052632 -0.004990 -0.008672 -0.008672 9 H -0.000353 -0.025779 0.000285 -0.001074 -0.001074 10 H 0.000062 0.001937 -0.000002 -0.000004 -0.000004 11 H 0.000064 0.000514 -0.000000 -0.000000 -0.000000 12 Br -0.006016 0.003851 -0.000026 -0.000027 -0.000027 13 H 0.508688 0.008343 -0.000031 -0.000011 -0.000011 14 C 0.008343 5.766381 0.428340 0.384374 0.384374 15 H -0.000031 0.428340 0.503056 -0.020618 -0.020618 16 H -0.000011 0.384374 -0.020618 0.547665 -0.035105 17 H -0.000011 0.384374 -0.020618 -0.035105 0.547665 Mulliken charges: 1 1 O -0.452894 2 C 0.329653 3 C 0.877814 4 C -0.201953 5 C 0.544143 6 C -0.400351 7 C -0.304540 8 C -0.763183 9 H 0.100315 10 H 0.094353 11 H 0.121197 12 Br -0.049810 13 H 0.152140 14 C -0.486284 15 H 0.154319 16 H 0.142539 17 H 0.142539 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.452894 2 C 0.329653 3 C 0.877814 4 C -0.049813 5 C 0.544143 6 C -0.279154 7 C -0.210187 8 C -0.662868 12 Br -0.049810 14 C -0.046886 Electronic spatial extent (au): = 6519.4677 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9966 Y= -0.0000 Z= 3.8730 Tot= 3.9992 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.0071 YY= -73.1906 ZZ= -57.0651 XY= -0.0000 XZ= 1.2345 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2529 YY= -5.4363 ZZ= 10.6892 XY= -0.0000 XZ= 1.2345 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -542.1093 YYY= -0.0000 ZZZ= -348.2919 XYY= -184.1874 XXY= -0.0000 XXZ= -128.7851 XZZ= -149.8381 YZZ= 0.0000 YYZ= -144.7030 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -4930.5612 YYYY= -90.8595 ZZZZ= -1963.8990 XXXY= -0.0000 XXXZ= -986.2119 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -838.6024 ZZZY= 0.0000 XXYY= -864.5835 XXZZ= -1087.5787 YYZZ= -421.8988 XXYZ= 0.0000 YYXZ= -355.9802 ZZXY= 0.0000 N-N= 6.940246996378D+02 E-N=-8.435720646064D+03 KE= 2.954148976074D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000587344 0.000000000 -0.000880800 2 6 0.006895438 -0.000000000 -0.007847856 3 6 -0.005571495 -0.000000000 0.007768682 4 6 0.001511224 -0.000000000 -0.002426329 5 6 -0.002884251 0.000000000 -0.001824499 6 6 -0.001516227 -0.000000000 0.002428542 7 6 0.002340617 0.000000000 0.002698488 8 6 0.001926265 0.000000000 -0.002642777 9 1 0.003652089 0.000000000 0.003619301 10 1 0.000274696 -0.000000000 0.000108612 11 1 -0.000200926 0.000000000 0.000265719 12 35 -0.000468884 -0.000000000 0.000482201 13 1 -0.003815290 -0.000000000 -0.000909316 14 6 -0.000962563 0.000000000 0.000293682 15 1 0.000404541 -0.000000000 -0.000272492 16 1 -0.000498944 0.000046436 -0.000430579 17 1 -0.000498944 -0.000046436 -0.000430579 ------------------------------------------------------------------- Cartesian Forces: Max 0.007847856 RMS 0.002416105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018251363 RMS 0.003195510 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00662 0.01513 0.02131 0.02181 Eigenvalues --- 0.02195 0.02212 0.02218 0.02233 0.02247 Eigenvalues --- 0.02261 0.07199 0.07368 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17368 0.22000 0.23479 0.23500 0.25000 Eigenvalues --- 0.25000 0.25000 0.25000 0.30908 0.32085 Eigenvalues --- 0.34453 0.34453 0.35083 0.35601 0.35763 Eigenvalues --- 0.35788 0.35928 0.42368 0.42966 0.46296 Eigenvalues --- 0.46650 0.47595 0.47950 0.978881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.25073399D-03 EMin= 5.74905992D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06954325 RMS(Int)= 0.00112438 Iteration 2 RMS(Cart)= 0.00192197 RMS(Int)= 0.00000708 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000707 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29497 0.00088 0.00000 0.00090 0.00090 2.29586 R2 2.83989 0.00071 0.00000 0.00219 0.00219 2.84208 R3 2.86188 0.00091 0.00000 0.00291 0.00291 2.86479 R4 2.64176 -0.00296 0.00000 -0.00651 -0.00651 2.63524 R5 2.64165 0.00426 0.00000 0.00942 0.00942 2.65107 R6 2.62044 -0.00166 0.00000 -0.00375 -0.00375 2.61669 R7 2.04195 0.00070 0.00000 0.00192 0.00192 2.04387 R8 2.62151 0.00203 0.00000 0.00401 0.00401 2.62552 R9 3.62579 -0.00064 0.00000 -0.00362 -0.00362 3.62217 R10 2.63295 -0.00264 0.00000 -0.00550 -0.00550 2.62746 R11 2.04414 -0.00003 0.00000 -0.00009 -0.00009 2.04406 R12 2.61945 0.00180 0.00000 0.00404 0.00403 2.62349 R13 2.04710 0.00010 0.00000 0.00028 0.00028 2.04738 R14 2.04454 -0.00163 0.00000 -0.00451 -0.00451 2.04002 R15 2.05540 -0.00013 0.00000 -0.00037 -0.00037 2.05503 R16 2.06572 -0.00026 0.00000 -0.00074 -0.00074 2.06498 R17 2.06572 -0.00026 0.00000 -0.00074 -0.00074 2.06498 A1 2.09842 -0.00131 0.00000 -0.00518 -0.00518 2.09324 A2 2.10678 -0.00266 0.00000 -0.01050 -0.01050 2.09628 A3 2.07799 0.00397 0.00000 0.01568 0.01568 2.09367 A4 2.12944 -0.01730 0.00000 -0.06840 -0.06839 2.06104 A5 2.06950 0.01825 0.00000 0.07197 0.07197 2.14147 A6 2.08425 -0.00095 0.00000 -0.00358 -0.00358 2.08067 A7 2.08624 0.00029 0.00000 0.00039 0.00039 2.08663 A8 2.11107 -0.00408 0.00000 -0.02434 -0.02434 2.08674 A9 2.08587 0.00380 0.00000 0.02395 0.02395 2.10982 A10 2.11803 0.00124 0.00000 0.00392 0.00393 2.12196 A11 2.08140 -0.00025 0.00000 -0.00050 -0.00050 2.08090 A12 2.08375 -0.00099 0.00000 -0.00342 -0.00343 2.08033 A13 2.07579 0.00001 0.00000 -0.00016 -0.00016 2.07563 A14 2.10083 0.00033 0.00000 0.00215 0.00215 2.10298 A15 2.10656 -0.00034 0.00000 -0.00199 -0.00199 2.10457 A16 2.10319 -0.00110 0.00000 -0.00403 -0.00403 2.09916 A17 2.08297 0.00026 0.00000 0.00027 0.00027 2.08324 A18 2.09703 0.00083 0.00000 0.00376 0.00376 2.10079 A19 2.09887 0.00052 0.00000 0.00346 0.00345 2.10233 A20 2.06740 0.00472 0.00000 0.02881 0.02882 2.09621 A21 2.11691 -0.00525 0.00000 -0.03227 -0.03227 2.08465 A22 1.89698 -0.00108 0.00000 -0.00867 -0.00867 1.88831 A23 1.93662 0.00063 0.00000 0.00492 0.00490 1.94152 A24 1.93662 0.00063 0.00000 0.00492 0.00490 1.94152 A25 1.90937 -0.00011 0.00000 -0.00266 -0.00265 1.90672 A26 1.90937 -0.00011 0.00000 -0.00266 -0.00265 1.90672 A27 1.87464 0.00004 0.00000 0.00414 0.00410 1.87874 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 2.10024 -0.00044 0.00000 -0.00582 -0.00584 2.09441 D7 -2.10024 0.00044 0.00000 0.00582 0.00584 -2.09441 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04135 -0.00044 0.00000 -0.00582 -0.00584 -1.04718 D10 1.04135 0.00044 0.00000 0.00582 0.00584 1.04718 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.018251 0.000450 NO RMS Force 0.003216 0.000300 NO Maximum Displacement 0.235431 0.001800 NO RMS Displacement 0.069670 0.001200 NO Predicted change in Energy=-1.648056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.069340 -0.000000 0.011148 2 6 0 0.013907 0.000000 1.224801 3 6 0 1.281649 -0.000000 2.033961 4 6 0 2.497020 -0.000000 1.350196 5 6 0 3.682898 0.000000 2.065084 6 6 0 3.694929 0.000000 3.454398 7 6 0 2.483855 0.000000 4.137396 8 6 0 1.285284 -0.000000 3.436841 9 1 0 0.352770 -0.000000 3.980726 10 1 0 2.484999 0.000000 5.220820 11 1 0 4.631723 0.000000 3.995162 12 35 0 5.348027 -0.000000 1.115693 13 1 0 2.500778 0.000000 0.268635 14 6 0 -1.330877 -0.000000 1.924632 15 1 0 -2.108975 0.000000 1.164915 16 1 0 -1.446961 -0.882044 2.559140 17 1 0 -1.446961 0.882044 2.559140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214918 0.000000 3 C 2.358276 1.503964 0.000000 4 C 2.772486 2.486277 1.394511 0.000000 5 C 4.156495 3.763983 2.401451 1.384692 0.000000 6 C 5.000087 4.303606 2.800279 2.421292 1.389366 7 C 4.780774 3.818881 2.422754 2.787230 2.394197 8 C 3.635092 2.551376 1.402885 2.412963 2.762295 9 H 3.979683 2.776679 2.157014 3.393743 3.841801 10 H 5.742481 4.698347 3.406482 3.870642 3.375445 11 H 6.057037 5.385083 3.881920 3.398941 2.150690 12 Br 5.393009 5.335235 4.168770 2.860635 1.916768 13 H 2.445034 2.664354 2.145379 1.081568 2.150496 14 C 2.371082 1.515984 2.614812 3.870758 5.015741 15 H 2.465002 2.123727 3.500224 4.609720 5.861407 16 H 3.093450 2.166241 2.915327 4.218357 5.228532 17 H 3.093450 2.166241 2.915327 4.218357 5.228532 6 7 8 9 10 6 C 0.000000 7 C 1.390391 0.000000 8 C 2.409710 1.388290 0.000000 9 H 3.383349 2.136836 1.079534 0.000000 10 H 2.141069 1.083425 2.149860 2.466624 0.000000 11 H 1.081669 2.152572 3.392694 4.278978 2.471975 12 Br 2.863961 4.163432 4.679061 5.758560 5.004898 13 H 3.402217 3.868797 3.393370 4.288771 4.952210 14 C 5.253466 4.410045 3.021766 2.657477 5.042396 15 H 6.239154 5.470807 4.084439 3.740184 6.128210 16 H 5.293253 4.326686 3.002253 2.457222 4.829374 17 H 5.293253 4.326686 3.002253 2.457222 4.829374 11 12 13 14 15 11 H 0.000000 12 Br 2.967226 0.000000 13 H 4.292776 2.970577 0.000000 14 C 6.311868 6.727714 4.174195 0.000000 15 H 7.310766 7.457164 4.696078 1.087477 0.000000 16 H 6.307976 7.002386 4.648555 1.092739 1.777674 17 H 6.307976 7.002386 4.648555 1.092739 1.777674 16 17 16 H 0.000000 17 H 1.764088 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Rotational constants (GHZ): 2.0464042 0.4693298 0.3826794 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7540850882 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.63D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.050071 -0.000000 0.027001 Rot= 0.999991 0.000000 -0.004305 0.000000 Ang= -0.49 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 Symmetry not 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) = -2958.54949744 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000061851 0.000000000 0.000101987 2 6 0.000591511 -0.000000000 -0.002066628 3 6 -0.002963152 0.000000000 0.006226795 4 6 0.004242423 0.000000000 -0.001048789 5 6 -0.000690146 -0.000000000 -0.000670137 6 6 0.000112068 -0.000000000 0.000153214 7 6 0.000506894 0.000000000 -0.000222328 8 6 -0.001071139 -0.000000000 -0.004641058 9 1 -0.001469867 0.000000000 0.001044047 10 1 -0.000414623 -0.000000000 -0.000207851 11 1 0.000118395 -0.000000000 -0.000170010 12 35 0.000551196 0.000000000 -0.000071495 13 1 -0.001343717 -0.000000000 0.000321857 14 6 0.000998118 0.000000000 0.000427439 15 1 -0.000183392 -0.000000000 -0.000028756 16 1 0.000476790 -0.000075131 0.000425855 17 1 0.000476790 0.000075131 0.000425855 ------------------------------------------------------------------- Cartesian Forces: Max 0.006226795 RMS 0.001421196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004661668 RMS 0.001010299 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.45D-03 DEPred=-1.65D-03 R= 8.81D-01 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 5.0454D-01 3.5395D-01 Trust test= 8.81D-01 RLast= 1.18D-01 DXMaxT set to 3.54D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00662 0.01511 0.02132 0.02181 Eigenvalues --- 0.02195 0.02212 0.02218 0.02233 0.02248 Eigenvalues --- 0.02261 0.07183 0.07419 0.14661 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16144 Eigenvalues --- 0.17380 0.21846 0.22253 0.23498 0.23691 Eigenvalues --- 0.25000 0.25000 0.29376 0.31112 0.32614 Eigenvalues --- 0.34453 0.34472 0.35085 0.35602 0.35788 Eigenvalues --- 0.35915 0.36275 0.42415 0.43535 0.46551 Eigenvalues --- 0.47446 0.47941 0.49528 0.978931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.23856849D-04 EMin= 5.74905992D-03 Quartic linear search produced a step of -0.07824. Iteration 1 RMS(Cart)= 0.01211522 RMS(Int)= 0.00005010 Iteration 2 RMS(Cart)= 0.00007237 RMS(Int)= 0.00000350 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29586 -0.00010 -0.00007 0.00004 -0.00003 2.29583 R2 2.84208 -0.00166 -0.00017 -0.00444 -0.00461 2.83747 R3 2.86479 -0.00099 -0.00023 -0.00253 -0.00276 2.86203 R4 2.63524 0.00254 0.00051 0.00412 0.00463 2.63987 R5 2.65107 -0.00424 -0.00074 -0.00725 -0.00799 2.64308 R6 2.61669 -0.00089 0.00029 -0.00216 -0.00187 2.61482 R7 2.04387 -0.00033 -0.00015 -0.00056 -0.00071 2.04316 R8 2.62552 0.00019 -0.00031 0.00106 0.00074 2.62626 R9 3.62217 0.00051 0.00028 0.00222 0.00250 3.62467 R10 2.62746 0.00079 0.00043 0.00080 0.00123 2.62868 R11 2.04406 0.00002 0.00001 0.00003 0.00004 2.04410 R12 2.62349 0.00044 -0.00032 0.00135 0.00103 2.62452 R13 2.04738 -0.00021 -0.00002 -0.00050 -0.00052 2.04686 R14 2.04002 0.00180 0.00035 0.00397 0.00433 2.04435 R15 2.05503 0.00015 0.00003 0.00034 0.00037 2.05541 R16 2.06498 0.00026 0.00006 0.00058 0.00064 2.06562 R17 2.06498 0.00026 0.00006 0.00058 0.00064 2.06562 A1 2.09324 0.00225 0.00041 0.00757 0.00797 2.10121 A2 2.09628 0.00241 0.00082 0.00737 0.00819 2.10447 A3 2.09367 -0.00466 -0.00123 -0.01493 -0.01616 2.07751 A4 2.06104 0.00008 0.00535 -0.00934 -0.00399 2.05706 A5 2.14147 -0.00142 -0.00563 0.00516 -0.00048 2.14100 A6 2.08067 0.00134 0.00028 0.00418 0.00446 2.08513 A7 2.08663 -0.00014 -0.00003 -0.00037 -0.00040 2.08623 A8 2.08674 -0.00130 0.00190 -0.01109 -0.00919 2.07755 A9 2.10982 0.00144 -0.00187 0.01146 0.00958 2.11941 A10 2.12196 -0.00099 -0.00031 -0.00267 -0.00298 2.11898 A11 2.08090 0.00088 0.00004 0.00295 0.00299 2.08389 A12 2.08033 0.00011 0.00027 -0.00028 -0.00001 2.08031 A13 2.07563 0.00011 0.00001 0.00081 0.00082 2.07645 A14 2.10298 -0.00027 -0.00017 -0.00133 -0.00150 2.10148 A15 2.10457 0.00015 0.00016 0.00052 0.00068 2.10525 A16 2.09916 0.00062 0.00032 0.00195 0.00226 2.10141 A17 2.08324 0.00011 -0.00002 0.00122 0.00120 2.08444 A18 2.10079 -0.00074 -0.00029 -0.00317 -0.00346 2.09733 A19 2.10233 -0.00095 -0.00027 -0.00390 -0.00417 2.09816 A20 2.09621 0.00064 -0.00225 0.00717 0.00492 2.10113 A21 2.08465 0.00031 0.00252 -0.00328 -0.00075 2.08389 A22 1.88831 0.00052 0.00068 0.00348 0.00416 1.89247 A23 1.94152 -0.00055 -0.00038 -0.00336 -0.00375 1.93777 A24 1.94152 -0.00055 -0.00038 -0.00336 -0.00375 1.93777 A25 1.90672 0.00029 0.00021 0.00293 0.00314 1.90986 A26 1.90672 0.00029 0.00021 0.00293 0.00314 1.90986 A27 1.87874 0.00003 -0.00032 -0.00243 -0.00277 1.87597 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09441 0.00036 0.00046 0.00380 0.00425 2.09866 D7 -2.09441 -0.00036 -0.00046 -0.00380 -0.00425 -2.09866 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04718 0.00036 0.00046 0.00380 0.00425 -1.04294 D10 1.04718 -0.00036 -0.00046 -0.00380 -0.00425 1.04294 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004662 0.000450 NO RMS Force 0.001017 0.000300 NO Maximum Displacement 0.048545 0.001800 NO RMS Displacement 0.012150 0.001200 NO Predicted change in Energy=-1.228395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.069773 -0.000000 0.003100 2 6 0 0.017910 -0.000000 1.216894 3 6 0 1.279514 -0.000000 2.031097 4 6 0 2.497734 -0.000000 1.347401 5 6 0 3.681735 0.000000 2.063485 6 6 0 3.687632 -0.000000 3.453231 7 6 0 2.473542 0.000000 4.132185 8 6 0 1.275438 -0.000000 3.429749 9 1 0 0.340625 -0.000000 3.974238 10 1 0 2.469486 0.000000 5.215327 11 1 0 4.622860 0.000000 3.996739 12 35 0 5.352205 0.000000 1.120828 13 1 0 2.492686 -0.000000 0.266221 14 6 0 -1.317712 0.000000 1.930958 15 1 0 -2.107480 -0.000000 1.183093 16 1 0 -1.421272 -0.881423 2.569070 17 1 0 -1.421272 0.881423 2.569070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214901 0.000000 3 C 2.361407 1.501523 0.000000 4 C 2.775272 2.483255 1.396960 0.000000 5 C 4.158300 3.760363 2.402439 1.383704 0.000000 6 C 4.999230 4.297448 2.796694 2.418755 1.389759 7 C 4.777807 3.811699 2.416665 2.784889 2.395673 8 C 3.632568 2.545212 1.398658 2.414577 2.767118 9 H 3.980364 2.776165 2.158080 3.399028 3.848895 10 H 5.738112 4.690170 3.399317 3.868029 3.376929 11 H 6.056381 5.378950 3.878364 3.396344 2.150160 12 Br 5.399389 5.335160 4.173176 2.863449 1.918090 13 H 2.437158 2.651093 2.141628 1.081192 2.154993 14 C 2.375238 1.514522 2.599157 3.859815 5.001204 15 H 2.476452 2.125659 3.491539 4.608144 5.855775 16 H 3.095856 2.162530 2.891465 4.198570 5.203192 17 H 3.095856 2.162530 2.891465 4.198570 5.203192 6 7 8 9 10 6 C 0.000000 7 C 1.391040 0.000000 8 C 2.412308 1.388837 0.000000 9 H 3.387314 2.138756 1.081824 0.000000 10 H 2.142162 1.083149 2.148032 2.464214 0.000000 11 H 1.081689 2.153581 3.395101 4.282293 2.474262 12 Br 2.865468 4.165930 4.685205 5.766964 5.007493 13 H 3.403664 3.866011 3.389631 4.287278 4.949160 14 C 5.231710 4.383949 2.995130 2.631554 5.012978 15 H 6.223894 5.448202 4.060985 3.712642 6.099798 16 H 5.259235 4.288334 2.964780 2.419853 4.787231 17 H 5.259235 4.288334 2.964780 2.419853 4.787231 11 12 13 14 15 11 H 0.000000 12 Br 2.966953 0.000000 13 H 4.295859 2.984493 0.000000 14 C 6.289503 6.718937 4.158183 0.000000 15 H 7.294798 7.459945 4.690649 1.087675 0.000000 16 H 6.272693 6.982428 4.625915 1.093077 1.780090 17 H 6.272693 6.982428 4.625915 1.093077 1.780090 16 17 16 H 0.000000 17 H 1.762845 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Rotational constants (GHZ): 2.0508766 0.4693988 0.3828801 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8996257887 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.64D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.006708 0.000000 -0.007858 Rot= 1.000000 -0.000000 0.000755 -0.000000 Ang= 0.09 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 Symmetry not 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) = -2958.54964139 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000011045 -0.000000000 0.000661209 2 6 -0.000259744 0.000000000 -0.000982930 3 6 -0.000782722 -0.000000000 0.001792077 4 6 0.002290323 -0.000000000 -0.000006311 5 6 -0.000521545 0.000000000 -0.000799223 6 6 -0.000397586 0.000000000 0.000558809 7 6 0.000945012 -0.000000000 -0.000026869 8 6 -0.000775827 0.000000000 -0.001456143 9 1 0.000065488 -0.000000000 0.000096341 10 1 -0.000049456 0.000000000 0.000006943 11 1 0.000012703 -0.000000000 -0.000018684 12 35 -0.000000403 -0.000000000 0.000122864 13 1 -0.000436082 0.000000000 0.000037691 14 6 -0.000097026 -0.000000000 -0.000191856 15 1 -0.000222469 0.000000000 0.000205764 16 1 0.000109144 0.000001153 0.000000160 17 1 0.000109144 -0.000001153 0.000000160 ------------------------------------------------------------------- Cartesian Forces: Max 0.002290323 RMS 0.000558763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290611 RMS 0.000282605 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-04 DEPred=-1.23D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-02 DXNew= 5.9527D-01 9.3841D-02 Trust test= 1.17D+00 RLast= 3.13D-02 DXMaxT set to 3.54D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00575 0.00662 0.01513 0.02131 0.02181 Eigenvalues --- 0.02196 0.02211 0.02218 0.02233 0.02248 Eigenvalues --- 0.02261 0.07029 0.07397 0.13101 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16085 0.16140 Eigenvalues --- 0.17413 0.21940 0.22839 0.23614 0.23677 Eigenvalues --- 0.25000 0.25067 0.28168 0.31054 0.33513 Eigenvalues --- 0.34453 0.34498 0.35084 0.35603 0.35788 Eigenvalues --- 0.35924 0.36721 0.42497 0.43070 0.44485 Eigenvalues --- 0.46627 0.47934 0.48842 0.981581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.51534344D-05 EMin= 5.74905992D-03 Quartic linear search produced a step of 0.19856. Iteration 1 RMS(Cart)= 0.00263732 RMS(Int)= 0.00000628 Iteration 2 RMS(Cart)= 0.00000661 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29583 -0.00066 -0.00001 -0.00079 -0.00079 2.29504 R2 2.83747 0.00046 -0.00092 0.00246 0.00154 2.83901 R3 2.86203 0.00010 -0.00055 0.00085 0.00030 2.86233 R4 2.63987 0.00129 0.00092 0.00258 0.00350 2.64338 R5 2.64308 -0.00114 -0.00159 -0.00160 -0.00318 2.63990 R6 2.61482 -0.00068 -0.00037 -0.00147 -0.00184 2.61298 R7 2.04316 -0.00004 -0.00014 0.00002 -0.00012 2.04304 R8 2.62626 0.00030 0.00015 0.00071 0.00086 2.62712 R9 3.62467 -0.00006 0.00050 -0.00087 -0.00037 3.62430 R10 2.62868 -0.00041 0.00024 -0.00137 -0.00113 2.62756 R11 2.04410 0.00000 0.00001 -0.00000 0.00001 2.04410 R12 2.62452 0.00059 0.00021 0.00138 0.00158 2.62610 R13 2.04686 0.00001 -0.00010 0.00011 0.00000 2.04686 R14 2.04435 -0.00001 0.00086 -0.00076 0.00010 2.04445 R15 2.05541 0.00002 0.00007 0.00001 0.00008 2.05549 R16 2.06562 -0.00001 0.00013 -0.00015 -0.00002 2.06559 R17 2.06562 -0.00001 0.00013 -0.00015 -0.00002 2.06559 A1 2.10121 0.00020 0.00158 -0.00033 0.00125 2.10246 A2 2.10447 0.00029 0.00163 -0.00003 0.00160 2.10606 A3 2.07751 -0.00050 -0.00321 0.00036 -0.00285 2.07466 A4 2.05706 0.00028 -0.00079 0.00068 -0.00011 2.05695 A5 2.14100 -0.00023 -0.00009 0.00021 0.00012 2.14111 A6 2.08513 -0.00004 0.00089 -0.00089 -0.00000 2.08513 A7 2.08623 0.00007 -0.00008 0.00054 0.00046 2.08669 A8 2.07755 -0.00048 -0.00182 -0.00258 -0.00441 2.07314 A9 2.11941 0.00041 0.00190 0.00205 0.00395 2.12336 A10 2.11898 -0.00015 -0.00059 -0.00018 -0.00077 2.11821 A11 2.08389 0.00027 0.00059 0.00081 0.00141 2.08530 A12 2.08031 -0.00012 -0.00000 -0.00063 -0.00064 2.07968 A13 2.07645 0.00005 0.00016 0.00003 0.00020 2.07665 A14 2.10148 -0.00005 -0.00030 0.00001 -0.00029 2.10120 A15 2.10525 -0.00000 0.00013 -0.00004 0.00009 2.10534 A16 2.10141 0.00014 0.00045 0.00022 0.00067 2.10209 A17 2.08444 -0.00002 0.00024 -0.00012 0.00011 2.08456 A18 2.09733 -0.00012 -0.00069 -0.00010 -0.00079 2.09654 A19 2.09816 -0.00007 -0.00083 0.00027 -0.00055 2.09761 A20 2.10113 0.00015 0.00098 0.00085 0.00182 2.10295 A21 2.08389 -0.00008 -0.00015 -0.00112 -0.00127 2.08263 A22 1.89247 0.00053 0.00083 0.00382 0.00465 1.89712 A23 1.93777 -0.00021 -0.00075 -0.00126 -0.00201 1.93575 A24 1.93777 -0.00021 -0.00075 -0.00126 -0.00201 1.93575 A25 1.90986 -0.00009 0.00062 -0.00058 0.00004 1.90990 A26 1.90986 -0.00009 0.00062 -0.00058 0.00004 1.90990 A27 1.87597 0.00006 -0.00055 -0.00020 -0.00076 1.87521 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 2.09866 0.00010 0.00084 0.00096 0.00180 2.10045 D7 -2.09866 -0.00010 -0.00084 -0.00096 -0.00180 -2.10045 D8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04294 0.00010 0.00084 0.00096 0.00180 -1.04114 D10 1.04294 -0.00010 -0.00084 -0.00096 -0.00180 1.04114 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001291 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.010155 0.001800 NO RMS Displacement 0.002639 0.001200 NO Predicted change in Energy=-1.183041D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.069243 0.000000 0.001240 2 6 0 0.017690 0.000000 1.214626 3 6 0 1.279154 0.000000 2.030549 4 6 0 2.499606 0.000000 1.347045 5 6 0 3.682457 -0.000000 2.063148 6 6 0 3.686671 -0.000000 3.453353 7 6 0 2.472414 -0.000000 4.130783 8 6 0 1.273830 0.000000 3.427513 9 1 0 0.339478 0.000000 3.972893 10 1 0 2.467135 -0.000000 5.213922 11 1 0 4.621399 -0.000000 3.997727 12 35 0 5.354495 -0.000000 1.123675 13 1 0 2.490767 -0.000000 0.265952 14 6 0 -1.316756 -0.000000 1.931220 15 1 0 -2.111390 -0.000000 1.188466 16 1 0 -1.416394 -0.881168 2.570288 17 1 0 -1.416394 0.881168 2.570288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214481 0.000000 3 C 2.362622 1.502339 0.000000 4 C 2.778103 2.485446 1.398814 0.000000 5 C 4.160142 3.761716 2.403523 1.382729 0.000000 6 C 5.000288 4.298061 2.796518 2.417780 1.390212 7 C 4.777903 3.811777 2.415544 2.783871 2.395687 8 C 3.631856 2.544555 1.396974 2.414720 2.768208 9 H 3.980836 2.776974 2.157705 3.400181 3.850017 10 H 5.737764 4.689792 3.397817 3.867013 3.377038 11 H 6.057560 5.379572 3.878194 3.395309 2.150398 12 Br 5.403124 5.337580 4.175024 2.863614 1.917895 13 H 2.435950 2.648790 2.140516 1.081129 2.156395 14 C 2.376093 1.514679 2.597810 3.860813 5.000953 15 H 2.482875 2.129241 3.493551 4.613722 5.859499 16 H 3.095736 2.161221 2.886825 4.196170 5.199224 17 H 3.095736 2.161221 2.886825 4.196170 5.199224 6 7 8 9 10 6 C 0.000000 7 C 1.390443 0.000000 8 C 2.412980 1.389674 0.000000 9 H 3.387274 2.138772 1.081875 0.000000 10 H 2.141698 1.083152 2.148309 2.463144 0.000000 11 H 1.081692 2.153100 3.395786 4.281993 2.473860 12 Br 2.865142 4.165224 4.686096 5.767880 5.006692 13 H 3.404367 3.864875 3.387684 4.285960 4.948026 14 C 5.229835 4.381311 2.991659 2.628980 5.009387 15 H 6.224727 5.446879 4.058700 3.709419 6.096489 16 H 5.253336 4.281873 2.957803 2.413886 4.779860 17 H 5.253336 4.281873 2.957803 2.413886 4.779860 11 12 13 14 15 11 H 0.000000 12 Br 2.966076 0.000000 13 H 4.297178 2.989419 0.000000 14 C 6.287458 6.719949 4.155761 0.000000 15 H 7.295368 7.466166 4.693706 1.087717 0.000000 16 H 6.266497 6.979548 4.620858 1.093066 1.780143 17 H 6.266497 6.979548 4.620858 1.093066 1.780143 16 17 16 H 0.000000 17 H 1.762336 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Rotational constants (GHZ): 2.0527830 0.4690717 0.3827282 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8578484420 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.65D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.003439 0.000000 -0.002266 Rot= 1.000000 0.000000 0.000305 0.000000 Ang= 0.03 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) = -2958.54965462 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000108185 0.000000000 0.000271839 2 6 -0.000269037 -0.000000000 -0.000326296 3 6 -0.000015159 0.000000000 0.000227743 4 6 0.000465052 0.000000000 0.000109203 5 6 -0.000311055 -0.000000000 -0.000508331 6 6 -0.000279634 -0.000000000 0.000451857 7 6 0.000516986 0.000000000 0.000046776 8 6 -0.000270988 -0.000000000 -0.000280898 9 1 0.000076649 0.000000000 -0.000005834 10 1 -0.000018305 -0.000000000 0.000013149 11 1 0.000007822 0.000000000 -0.000012451 12 35 0.000009752 0.000000000 0.000030412 13 1 -0.000029398 -0.000000000 -0.000043521 14 6 0.000006207 0.000000000 0.000007608 15 1 0.000034076 -0.000000000 0.000032266 16 1 -0.000015576 -0.000017932 -0.000006761 17 1 -0.000015577 0.000017932 -0.000006761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000516986 RMS 0.000178117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325008 RMS 0.000086641 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.32D-05 DEPred=-1.18D-05 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 5.9527D-01 3.4692D-02 Trust test= 1.12D+00 RLast= 1.16D-02 DXMaxT set to 3.54D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00575 0.00662 0.01513 0.02131 0.02181 Eigenvalues --- 0.02196 0.02211 0.02218 0.02233 0.02248 Eigenvalues --- 0.02261 0.07188 0.07371 0.12345 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16267 Eigenvalues --- 0.17416 0.22030 0.22568 0.23642 0.23664 Eigenvalues --- 0.24946 0.25124 0.28540 0.31008 0.33488 Eigenvalues --- 0.34453 0.34496 0.35099 0.35603 0.35788 Eigenvalues --- 0.35928 0.36854 0.38786 0.42830 0.43908 Eigenvalues --- 0.46653 0.47959 0.51288 0.974741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.69594700D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14623 -0.14623 Iteration 1 RMS(Cart)= 0.00029032 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29504 -0.00027 -0.00012 -0.00024 -0.00035 2.29468 R2 2.83901 0.00014 0.00023 0.00026 0.00049 2.83950 R3 2.86233 0.00001 0.00004 -0.00006 -0.00002 2.86231 R4 2.64338 0.00018 0.00051 0.00020 0.00072 2.64409 R5 2.63990 -0.00011 -0.00047 -0.00014 -0.00060 2.63929 R6 2.61298 -0.00032 -0.00027 -0.00064 -0.00091 2.61207 R7 2.04304 0.00004 -0.00002 0.00014 0.00012 2.04316 R8 2.62712 0.00033 0.00013 0.00071 0.00083 2.62795 R9 3.62430 -0.00001 -0.00005 0.00004 -0.00001 3.62428 R10 2.62756 -0.00031 -0.00017 -0.00063 -0.00079 2.62676 R11 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R12 2.62610 0.00027 0.00023 0.00052 0.00075 2.62685 R13 2.04686 0.00001 0.00000 0.00003 0.00003 2.04689 R14 2.04445 -0.00007 0.00001 -0.00014 -0.00013 2.04432 R15 2.05549 -0.00005 0.00001 -0.00015 -0.00014 2.05535 R16 2.06559 0.00001 -0.00000 0.00005 0.00005 2.06565 R17 2.06559 0.00001 -0.00000 0.00005 0.00005 2.06565 A1 2.10246 -0.00017 0.00018 -0.00071 -0.00053 2.10193 A2 2.10606 0.00011 0.00023 0.00049 0.00073 2.10679 A3 2.07466 0.00006 -0.00042 0.00022 -0.00020 2.07446 A4 2.05695 -0.00003 -0.00002 -0.00028 -0.00030 2.05665 A5 2.14111 0.00003 0.00002 0.00022 0.00023 2.14134 A6 2.08513 -0.00001 -0.00000 0.00006 0.00006 2.08519 A7 2.08669 -0.00001 0.00007 -0.00013 -0.00007 2.08662 A8 2.07314 -0.00002 -0.00064 0.00001 -0.00063 2.07251 A9 2.12336 0.00004 0.00058 0.00012 0.00070 2.12405 A10 2.11821 0.00003 -0.00011 0.00012 0.00001 2.11822 A11 2.08530 0.00004 0.00021 0.00013 0.00034 2.08564 A12 2.07968 -0.00007 -0.00009 -0.00025 -0.00035 2.07933 A13 2.07665 0.00002 0.00003 0.00011 0.00014 2.07679 A14 2.10120 -0.00003 -0.00004 -0.00017 -0.00021 2.10099 A15 2.10534 0.00000 0.00001 0.00006 0.00007 2.10541 A16 2.10209 -0.00005 0.00010 -0.00025 -0.00015 2.10193 A17 2.08456 0.00004 0.00002 0.00026 0.00028 2.08483 A18 2.09654 0.00001 -0.00012 -0.00001 -0.00013 2.09642 A19 2.09761 0.00002 -0.00008 0.00009 0.00001 2.09762 A20 2.10295 0.00003 0.00027 0.00015 0.00042 2.10337 A21 2.08263 -0.00004 -0.00019 -0.00025 -0.00043 2.08219 A22 1.89712 -0.00001 0.00068 -0.00049 0.00019 1.89731 A23 1.93575 0.00001 -0.00029 0.00023 -0.00006 1.93569 A24 1.93575 0.00001 -0.00029 0.00023 -0.00006 1.93569 A25 1.90990 -0.00001 0.00001 -0.00009 -0.00008 1.90982 A26 1.90990 -0.00001 0.00001 -0.00009 -0.00008 1.90982 A27 1.87521 0.00001 -0.00011 0.00020 0.00009 1.87530 D1 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.10045 -0.00001 0.00026 -0.00028 -0.00002 2.10044 D7 -2.10045 0.00001 -0.00026 0.00028 0.00002 -2.10044 D8 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -1.04114 -0.00001 0.00026 -0.00028 -0.00002 -1.04116 D10 1.04114 0.00001 -0.00026 0.00028 0.00002 1.04116 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.001407 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-8.479789D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2145 -DE/DX = -0.0003 ! ! R2 R(2,3) 1.5023 -DE/DX = 0.0001 ! ! R3 R(2,14) 1.5147 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3988 -DE/DX = 0.0002 ! ! R5 R(3,8) 1.397 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3827 -DE/DX = -0.0003 ! ! R7 R(4,13) 1.0811 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3902 -DE/DX = 0.0003 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3904 -DE/DX = -0.0003 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3897 -DE/DX = 0.0003 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0931 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4622 -DE/DX = -0.0002 ! ! A2 A(1,2,14) 120.6686 -DE/DX = 0.0001 ! ! A3 A(3,2,14) 118.8692 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 117.8543 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6767 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.469 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5585 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.7822 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.6593 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3646 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4787 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1567 -DE/DX = -0.0001 ! ! A13 A(5,6,7) 118.9833 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3897 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.627 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4407 -DE/DX = -0.0001 ! ! A17 A(6,7,10) 119.4363 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.123 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1839 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4904 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3256 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.697 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.9105 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.9105 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.4292 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.4292 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4417 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 180.0 -DE/DX = 0.0 ! ! D3 D(14,2,3,4) -180.0 -DE/DX = 0.0 ! ! D4 D(14,2,3,8) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,14,15) 0.0 -DE/DX = 0.0 ! ! D6 D(1,2,14,16) 120.3471 -DE/DX = 0.0 ! ! D7 D(1,2,14,17) -120.3471 -DE/DX = 0.0 ! ! D8 D(3,2,14,15) 180.0 -DE/DX = 0.0 ! ! D9 D(3,2,14,16) -59.6529 -DE/DX = 0.0 ! ! D10 D(3,2,14,17) 59.6529 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370791 RMS(Int)= 0.00897293 Iteration 2 RMS(Cart)= 0.00021351 RMS(Int)= 0.00897182 Iteration 3 RMS(Cart)= 0.00000158 RMS(Int)= 0.00897182 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897182 Iteration 1 RMS(Cart)= 0.00784586 RMS(Int)= 0.00513609 Iteration 2 RMS(Cart)= 0.00449135 RMS(Int)= 0.00573004 Iteration 3 RMS(Cart)= 0.00257061 RMS(Int)= 0.00650684 Iteration 4 RMS(Cart)= 0.00147114 RMS(Int)= 0.00704865 Iteration 5 RMS(Cart)= 0.00084189 RMS(Int)= 0.00738311 Iteration 6 RMS(Cart)= 0.00048177 RMS(Int)= 0.00758135 Iteration 7 RMS(Cart)= 0.00027569 RMS(Int)= 0.00769684 Iteration 8 RMS(Cart)= 0.00015776 RMS(Int)= 0.00776357 Iteration 9 RMS(Cart)= 0.00009028 RMS(Int)= 0.00780196 Iteration 10 RMS(Cart)= 0.00005166 RMS(Int)= 0.00782399 Iteration 11 RMS(Cart)= 0.00002956 RMS(Int)= 0.00783662 Iteration 12 RMS(Cart)= 0.00001692 RMS(Int)= 0.00784386 Iteration 13 RMS(Cart)= 0.00000968 RMS(Int)= 0.00784800 Iteration 14 RMS(Cart)= 0.00000554 RMS(Int)= 0.00785037 Iteration 15 RMS(Cart)= 0.00000317 RMS(Int)= 0.00785172 Iteration 16 RMS(Cart)= 0.00000181 RMS(Int)= 0.00785250 Iteration 17 RMS(Cart)= 0.00000104 RMS(Int)= 0.00785294 Iteration 18 RMS(Cart)= 0.00000059 RMS(Int)= 0.00785320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.067051 -0.083184 0.002559 2 6 0 0.017607 -0.012871 1.213990 3 6 0 1.279054 -0.028581 2.030281 4 6 0 2.499838 0.003338 1.347127 5 6 0 3.682155 0.013320 2.063115 6 6 0 3.686391 0.000539 3.453636 7 6 0 2.472632 -0.018284 4.130712 8 6 0 1.273887 -0.028492 3.426998 9 1 0 0.339845 -0.038368 3.972694 10 1 0 2.467027 -0.022630 5.213858 11 1 0 4.621109 0.009666 3.997959 12 35 0 5.354316 0.049128 1.124496 13 1 0 2.490367 0.017195 0.266057 14 6 0 -1.316126 0.027308 1.930862 15 1 0 -2.111463 0.008607 1.189184 16 1 0 -1.424404 -0.828986 2.601712 17 1 0 -1.405883 0.932296 2.537447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214476 0.000000 3 C 2.362961 1.502606 0.000000 4 C 2.780971 2.485852 1.399297 0.000000 5 C 4.162232 3.761730 2.403691 1.382249 0.000000 6 C 5.001656 4.298391 2.796795 2.417704 1.390586 7 C 4.778355 3.812407 2.415895 2.783802 2.395600 8 C 3.631284 2.544777 1.396726 2.414504 2.767974 9 H 3.979748 2.777577 2.157586 3.400134 3.849701 10 H 5.737698 4.690277 3.398011 3.866957 3.377130 11 H 6.058984 5.379891 3.878473 3.395106 2.150644 12 Br 5.406609 5.337820 4.175434 2.863513 1.917918 13 H 2.439665 2.648400 2.140528 1.081200 2.156337 14 C 2.375655 1.514716 2.597684 3.860428 5.000050 15 H 2.482423 2.129323 3.493484 4.614008 5.859162 16 H 3.088083 2.161299 2.876781 4.203145 5.203510 17 H 3.102642 2.161297 2.896443 4.187419 5.192074 6 7 8 9 10 6 C 0.000000 7 C 1.389963 0.000000 8 C 2.412825 1.390075 0.000000 9 H 3.386784 2.138727 1.081812 0.000000 10 H 2.141440 1.083169 2.148601 2.462852 0.000000 11 H 1.081697 2.152755 3.395783 4.281608 2.473766 12 Br 2.865175 4.164850 4.685876 5.767565 5.006442 13 H 3.404616 3.864858 3.387249 4.285672 4.948016 14 C 5.229219 4.381336 2.991606 2.629759 5.009272 15 H 6.224381 5.446764 4.058298 3.709319 6.096027 16 H 5.247296 4.264033 2.933030 2.370073 4.755708 17 H 5.257264 4.299415 2.982546 2.459611 4.803591 11 12 13 14 15 11 H 0.000000 12 Br 2.965795 0.000000 13 H 4.297350 2.990008 0.000000 14 C 6.286808 6.719040 4.154644 0.000000 15 H 7.294981 7.466169 4.693513 1.087657 0.000000 16 H 6.261076 6.993161 4.636458 1.093162 1.780126 17 H 6.269686 6.962522 4.601889 1.093163 1.780129 16 17 16 H 0.000000 17 H 1.762551 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0524944 0.4689305 0.3827168 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8262410302 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000104 -0.037155 0.000250 Rot= 0.999985 -0.000573 0.000027 -0.005462 Ang= -0.63 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) = -2958.54945104 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000346776 0.002641567 0.000105972 2 6 -0.000488230 -0.007703736 0.000081125 3 6 0.000253690 0.005163409 -0.000024745 4 6 -0.000054810 -0.001237560 -0.000070115 5 6 -0.000050007 -0.000131030 -0.000188081 6 6 -0.000049250 0.000157246 0.000161853 7 6 0.000123554 -0.000206544 0.000003308 8 6 -0.000156338 -0.000545346 -0.000029722 9 1 0.000027869 -0.000053714 -0.000006736 10 1 -0.000022652 -0.000052470 -0.000002321 11 1 0.000009946 -0.000013407 -0.000020963 12 35 -0.000000344 0.000050701 0.000013475 13 1 0.000043708 -0.000101038 -0.000016824 14 6 0.000026917 0.002087414 0.000062495 15 1 0.000016020 -0.000014450 -0.000004111 16 1 0.000199818 0.000014082 -0.000278395 17 1 -0.000226668 -0.000055123 0.000213784 ------------------------------------------------------------------- Cartesian Forces: Max 0.007703736 RMS 0.001400694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675717 RMS 0.000404868 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00575 0.00667 0.01516 0.02132 0.02181 Eigenvalues --- 0.02196 0.02211 0.02218 0.02233 0.02248 Eigenvalues --- 0.02261 0.07188 0.07371 0.12344 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16102 0.16267 Eigenvalues --- 0.17416 0.22028 0.22562 0.23640 0.23659 Eigenvalues --- 0.24932 0.25104 0.28532 0.31008 0.33488 Eigenvalues --- 0.34453 0.34496 0.35099 0.35603 0.35788 Eigenvalues --- 0.35928 0.36853 0.38785 0.42829 0.43907 Eigenvalues --- 0.46652 0.47959 0.51287 0.974741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.93955162D-04 EMin= 5.74905992D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06834902 RMS(Int)= 0.00255459 Iteration 2 RMS(Cart)= 0.00427737 RMS(Int)= 0.00072015 Iteration 3 RMS(Cart)= 0.00000897 RMS(Int)= 0.00072013 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072013 Iteration 1 RMS(Cart)= 0.00001763 RMS(Int)= 0.00001156 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00001290 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00001464 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00001586 Iteration 5 RMS(Cart)= 0.00000189 RMS(Int)= 0.00001661 Iteration 6 RMS(Cart)= 0.00000108 RMS(Int)= 0.00001706 Iteration 7 RMS(Cart)= 0.00000062 RMS(Int)= 0.00001732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29503 -0.00024 0.00000 -0.00025 -0.00025 2.29478 R2 2.83951 -0.00003 0.00000 -0.00011 -0.00011 2.83941 R3 2.86240 0.00004 0.00000 0.00010 0.00010 2.86250 R4 2.64429 -0.00003 0.00000 0.00000 0.00000 2.64429 R5 2.63943 -0.00003 0.00000 -0.00018 -0.00017 2.63926 R6 2.61207 -0.00007 0.00000 -0.00016 -0.00016 2.61191 R7 2.04317 0.00002 0.00000 0.00003 0.00003 2.04320 R8 2.62783 0.00014 0.00000 0.00027 0.00027 2.62810 R9 3.62434 -0.00001 0.00000 -0.00002 -0.00002 3.62432 R10 2.62665 -0.00003 0.00000 -0.00003 -0.00003 2.62662 R11 2.04411 -0.00000 0.00000 -0.00001 -0.00001 2.04411 R12 2.62686 0.00006 0.00000 0.00014 0.00014 2.62700 R13 2.04689 -0.00000 0.00000 -0.00001 -0.00001 2.04688 R14 2.04433 -0.00003 0.00000 -0.00003 -0.00003 2.04430 R15 2.05537 -0.00001 0.00000 -0.00002 -0.00002 2.05536 R16 2.06578 -0.00020 0.00000 -0.00058 -0.00058 2.06520 R17 2.06578 0.00009 0.00000 0.00027 0.00027 2.06605 A1 2.10262 -0.00041 0.00000 0.00079 -0.00287 2.09975 A2 2.10536 0.00027 0.00000 0.00316 -0.00052 2.10484 A3 2.07416 0.00022 0.00000 0.00284 -0.00082 2.07333 A4 2.05663 -0.00012 0.00000 -0.00033 -0.00035 2.05628 A5 2.14140 0.00004 0.00000 0.00020 0.00019 2.14159 A6 2.08453 0.00011 0.00000 0.00047 0.00046 2.08499 A7 2.08692 -0.00004 0.00000 -0.00019 -0.00019 2.08674 A8 2.07237 0.00006 0.00000 0.00026 0.00026 2.07262 A9 2.12389 -0.00002 0.00000 -0.00007 -0.00007 2.12382 A10 2.11824 -0.00000 0.00000 -0.00004 -0.00004 2.11819 A11 2.08563 0.00002 0.00000 0.00011 0.00012 2.08574 A12 2.07932 -0.00002 0.00000 -0.00008 -0.00007 2.07924 A13 2.07666 0.00001 0.00000 0.00009 0.00008 2.07674 A14 2.10104 -0.00003 0.00000 -0.00019 -0.00019 2.10085 A15 2.10548 0.00002 0.00000 0.00012 0.00012 2.10560 A16 2.10196 -0.00001 0.00000 0.00002 0.00002 2.10198 A17 2.08482 0.00003 0.00000 0.00016 0.00016 2.08497 A18 2.09640 -0.00002 0.00000 -0.00018 -0.00018 2.09623 A19 2.09792 -0.00006 0.00000 -0.00029 -0.00029 2.09763 A20 2.10321 0.00004 0.00000 0.00020 0.00020 2.10341 A21 2.08205 0.00002 0.00000 0.00008 0.00008 2.08213 A22 1.89725 -0.00003 0.00000 -0.00014 -0.00015 1.89710 A23 1.93572 -0.00049 0.00000 -0.00359 -0.00359 1.93213 A24 1.93571 0.00054 0.00000 0.00383 0.00383 1.93955 A25 1.90983 0.00008 0.00000 -0.00056 -0.00056 1.90927 A26 1.90983 -0.00009 0.00000 0.00047 0.00047 1.91030 A27 1.87530 -0.00001 0.00000 -0.00002 -0.00002 1.87528 D1 0.10472 -0.00168 0.00000 0.00000 0.00001 0.10472 D2 -3.07499 -0.00087 0.00000 0.01050 0.01055 -3.06443 D3 -3.08574 0.00025 0.00000 0.15847 0.15827 -2.92747 D4 0.01774 0.00105 0.00000 0.16897 0.16881 0.18655 D5 -0.02447 0.00103 0.00000 0.07113 0.07114 0.04667 D6 2.07595 0.00081 0.00000 0.06815 0.06815 2.14410 D7 -2.12489 0.00083 0.00000 0.06828 0.06828 -2.05661 D8 -3.11712 -0.00088 0.00000 -0.08753 -0.08753 3.07853 D9 -1.01670 -0.00110 0.00000 -0.09051 -0.09051 -1.10721 D10 1.06564 -0.00108 0.00000 -0.09038 -0.09039 0.97526 D11 3.12236 0.00041 0.00000 0.00546 0.00548 3.12784 D12 -0.02177 0.00043 0.00000 0.00481 0.00483 -0.01694 D13 0.01759 -0.00037 0.00000 -0.00468 -0.00471 0.01288 D14 -3.12653 -0.00034 0.00000 -0.00533 -0.00535 -3.13189 D15 -3.12067 -0.00050 0.00000 -0.00858 -0.00861 -3.12928 D16 0.02310 -0.00045 0.00000 -0.00478 -0.00481 0.01828 D17 -0.01777 0.00031 0.00000 0.00206 0.00208 -0.01569 D18 3.12600 0.00036 0.00000 0.00586 0.00588 3.13188 D19 -0.00696 0.00017 0.00000 0.00270 0.00271 -0.00425 D20 3.13683 0.00014 0.00000 0.00307 0.00308 3.13991 D21 3.13724 0.00014 0.00000 0.00337 0.00338 3.14062 D22 -0.00216 0.00012 0.00000 0.00374 0.00375 0.00159 D23 -0.00367 0.00010 0.00000 0.00195 0.00196 -0.00172 D24 -3.14048 -0.00005 0.00000 -0.00127 -0.00127 3.14143 D25 3.13573 0.00012 0.00000 0.00158 0.00159 3.13732 D26 -0.00108 -0.00002 0.00000 -0.00164 -0.00164 -0.00272 D27 0.00357 -0.00016 0.00000 -0.00461 -0.00462 -0.00105 D28 -3.13555 -0.00017 0.00000 -0.00378 -0.00379 -3.13934 D29 3.14037 -0.00001 0.00000 -0.00139 -0.00138 3.13898 D30 0.00125 -0.00003 0.00000 -0.00055 -0.00055 0.00070 D31 0.00719 -0.00005 0.00000 0.00262 0.00262 0.00981 D32 -3.13655 -0.00010 0.00000 -0.00113 -0.00114 -3.13769 D33 -3.13689 -0.00003 0.00000 0.00179 0.00178 -3.13512 D34 0.00255 -0.00008 0.00000 -0.00197 -0.00197 0.00058 Item Value Threshold Converged? Maximum Force 0.001335 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.206797 0.001800 NO RMS Displacement 0.068388 0.001200 NO Predicted change in Energy=-3.802031D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068070 -0.189648 0.010452 2 6 0 0.014776 -0.120033 1.221626 3 6 0 1.277403 -0.084722 2.035371 4 6 0 2.494371 -0.005047 1.349311 5 6 0 3.677174 0.046118 2.062569 6 6 0 3.685378 0.025150 3.453118 7 6 0 2.475127 -0.046803 4.132874 8 6 0 1.275612 -0.095716 3.431961 9 1 0 0.344186 -0.147800 3.979695 10 1 0 2.472502 -0.061461 5.215935 11 1 0 4.620577 0.065788 3.995164 12 35 0 5.344395 0.152494 1.120534 13 1 0 2.481870 0.011831 0.268300 14 6 0 -1.312254 0.077008 1.924972 15 1 0 -2.104135 0.085334 1.179429 16 1 0 -1.494612 -0.729951 2.639043 17 1 0 -1.327037 1.017458 2.482333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214343 0.000000 3 C 2.360888 1.502549 0.000000 4 C 2.777329 2.485542 1.399299 0.000000 5 C 4.158413 3.761376 2.403489 1.382164 0.000000 6 C 4.998300 4.298134 2.796502 2.417728 1.390730 7 C 4.775845 3.812356 2.415678 2.783943 2.395770 8 C 3.629560 2.544775 1.396634 2.414751 2.768185 9 H 3.979055 2.777809 2.157607 3.400381 3.849907 10 H 5.735397 4.690240 3.397762 3.867097 3.377354 11 H 6.055452 5.379632 3.878177 3.395041 2.150656 12 Br 5.402680 5.337540 4.175360 2.863529 1.917909 13 H 2.435880 2.648164 2.140702 1.081216 2.156230 14 C 2.375245 1.514770 2.597050 3.850781 4.991420 15 H 2.482054 2.129258 3.492328 4.602530 5.848504 16 H 3.105381 2.158546 2.909434 4.254513 5.261366 17 H 3.084416 2.164193 2.863160 4.114902 5.114864 6 7 8 9 10 6 C 0.000000 7 C 1.389947 0.000000 8 C 2.412888 1.390147 0.000000 9 H 3.386851 2.138826 1.081795 0.000000 10 H 2.141517 1.083163 2.148554 2.462818 0.000000 11 H 1.081694 2.152811 3.395890 4.281750 2.474004 12 Br 2.865223 4.164927 4.686075 5.767762 5.006581 13 H 3.404654 3.865025 3.387532 4.285981 4.948187 14 C 5.226303 4.385706 2.999650 2.648814 5.017368 15 H 6.220269 5.450683 4.065632 3.726944 6.104141 16 H 5.297659 4.296168 2.950443 2.348920 4.777577 17 H 5.201097 4.279415 2.985755 2.528420 4.803451 11 12 13 14 15 11 H 0.000000 12 Br 2.965625 0.000000 13 H 4.297266 2.990006 0.000000 14 C 6.283654 6.705505 4.140554 0.000000 15 H 7.290438 7.449066 4.676217 1.087649 0.000000 16 H 6.314095 7.060921 4.688611 1.092855 1.779517 17 H 6.210350 6.863722 4.518961 1.093305 1.780532 16 17 16 H 0.000000 17 H 1.762407 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0442239 0.4696642 0.3834775 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9344227099 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.69D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.009839 -0.067963 0.006313 Rot= 0.999930 -0.002423 -0.000635 -0.011559 Ang= -1.36 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 Symmetry not 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) = -2958.54899930 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000308489 -0.004293358 0.000098923 2 6 0.000879888 0.012737783 -0.001460179 3 6 0.000010483 -0.001124103 0.000672799 4 6 -0.000110109 -0.001560819 -0.000146726 5 6 -0.000036962 0.000314510 0.000073440 6 6 -0.000006990 -0.000161830 0.000051261 7 6 0.000046281 0.000263080 0.000023247 8 6 0.000053806 -0.000674855 -0.000082149 9 1 -0.000092390 -0.000132797 -0.000019876 10 1 0.000006145 -0.000029442 0.000007165 11 1 0.000000905 0.000015382 -0.000006974 12 35 -0.000004355 0.000060115 -0.000000104 13 1 0.000045559 -0.000156724 0.000026046 14 6 -0.000458557 -0.004716030 0.000646829 15 1 -0.000043068 -0.000307657 0.000008088 16 1 -0.001143419 0.000058648 0.000516811 17 1 0.001161272 -0.000291901 -0.000408601 ------------------------------------------------------------------- Cartesian Forces: Max 0.012737783 RMS 0.002052051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002529565 RMS 0.000772009 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 4.52D-04 DEPred=-3.80D-04 R=-1.19D+00 Trust test=-1.19D+00 RLast= 3.04D-01 DXMaxT set to 1.77D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00572 0.01288 0.02106 0.02181 0.02193 Eigenvalues --- 0.02211 0.02216 0.02232 0.02246 0.02260 Eigenvalues --- 0.02819 0.07184 0.07401 0.12344 0.15999 Eigenvalues --- 0.16000 0.16000 0.16101 0.16267 0.16603 Eigenvalues --- 0.17416 0.22029 0.22561 0.23641 0.23658 Eigenvalues --- 0.24856 0.25052 0.28542 0.31007 0.33488 Eigenvalues --- 0.34484 0.34495 0.35099 0.35603 0.35788 Eigenvalues --- 0.35928 0.36854 0.38784 0.42828 0.43909 Eigenvalues --- 0.46653 0.47959 0.51284 0.974711000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.58785144D-05 EMin= 5.72013720D-03 Quartic linear search produced a step of -0.69651. Iteration 1 RMS(Cart)= 0.04378470 RMS(Int)= 0.00103835 Iteration 2 RMS(Cart)= 0.00175643 RMS(Int)= 0.00014332 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00014332 Iteration 1 RMS(Cart)= 0.00000828 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000604 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00000686 Iteration 4 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000743 Iteration 5 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29478 0.00013 0.00018 -0.00016 0.00002 2.29479 R2 2.83941 0.00018 0.00007 0.00011 0.00018 2.83959 R3 2.86250 0.00010 -0.00007 0.00018 0.00011 2.86261 R4 2.64429 -0.00013 -0.00000 -0.00010 -0.00009 2.64420 R5 2.63926 -0.00006 0.00012 -0.00018 -0.00005 2.63921 R6 2.61191 0.00007 0.00011 -0.00009 0.00002 2.61193 R7 2.04320 -0.00003 -0.00002 0.00000 -0.00002 2.04318 R8 2.62810 0.00004 -0.00019 0.00026 0.00007 2.62817 R9 3.62432 -0.00000 0.00001 -0.00002 -0.00001 3.62431 R10 2.62662 -0.00005 0.00002 -0.00006 -0.00004 2.62658 R11 2.04411 -0.00000 0.00000 -0.00001 -0.00000 2.04410 R12 2.62700 0.00003 -0.00010 0.00013 0.00004 2.62704 R13 2.04688 0.00001 0.00001 -0.00000 0.00001 2.04689 R14 2.04430 0.00008 0.00002 0.00002 0.00004 2.04434 R15 2.05536 0.00002 0.00001 0.00001 0.00002 2.05537 R16 2.06520 0.00049 0.00040 -0.00003 0.00038 2.06557 R17 2.06605 -0.00047 -0.00019 -0.00021 -0.00040 2.06565 A1 2.09975 0.00020 0.00200 -0.00124 0.00148 2.10123 A2 2.10484 0.00029 0.00036 0.00117 0.00225 2.10709 A3 2.07333 -0.00014 0.00057 0.00023 0.00153 2.07486 A4 2.05628 0.00014 0.00024 0.00003 0.00021 2.05649 A5 2.14159 -0.00021 -0.00013 0.00006 -0.00012 2.14146 A6 2.08499 0.00009 -0.00032 0.00060 0.00022 2.08522 A7 2.08674 -0.00010 0.00013 -0.00031 -0.00018 2.08655 A8 2.07262 0.00009 -0.00018 0.00036 0.00018 2.07280 A9 2.12382 0.00001 0.00005 -0.00004 0.00001 2.12383 A10 2.11819 0.00006 0.00003 0.00007 0.00009 2.11829 A11 2.08574 -0.00003 -0.00008 0.00004 -0.00004 2.08570 A12 2.07924 -0.00003 0.00005 -0.00010 -0.00005 2.07919 A13 2.07674 -0.00001 -0.00006 0.00009 0.00002 2.07676 A14 2.10085 -0.00000 0.00013 -0.00017 -0.00004 2.10081 A15 2.10560 0.00001 -0.00008 0.00009 0.00001 2.10561 A16 2.10198 -0.00005 -0.00001 -0.00006 -0.00007 2.10191 A17 2.08497 0.00002 -0.00011 0.00015 0.00004 2.08501 A18 2.09623 0.00003 0.00012 -0.00009 0.00004 2.09626 A19 2.09763 0.00003 0.00020 -0.00021 -0.00000 2.09763 A20 2.10341 -0.00008 -0.00014 0.00003 -0.00011 2.10330 A21 2.08213 0.00005 -0.00005 0.00017 0.00011 2.08224 A22 1.89710 0.00002 0.00010 -0.00004 0.00006 1.89716 A23 1.93213 0.00202 0.00250 0.00129 0.00379 1.93592 A24 1.93955 -0.00204 -0.00267 -0.00115 -0.00382 1.93573 A25 1.90927 -0.00068 0.00039 -0.00116 -0.00077 1.90850 A26 1.91030 0.00072 -0.00032 0.00121 0.00089 1.91119 A27 1.87528 -0.00004 0.00001 -0.00016 -0.00014 1.87514 D1 0.10472 0.00117 -0.00000 0.00000 -0.00001 0.10472 D2 -3.06443 0.00173 -0.00735 0.02931 0.02194 -3.04250 D3 -2.92747 -0.00253 -0.11023 -0.00169 -0.11184 -3.03931 D4 0.18655 -0.00198 -0.11758 0.02762 -0.08989 0.09666 D5 0.04667 -0.00212 -0.04955 -0.00959 -0.05919 -0.01253 D6 2.14410 -0.00171 -0.04747 -0.01025 -0.05778 2.08633 D7 -2.05661 -0.00176 -0.04756 -0.01035 -0.05797 -2.11458 D8 3.07853 0.00159 0.06097 -0.00805 0.05297 3.13151 D9 -1.10721 0.00200 0.06304 -0.00871 0.05439 -1.05282 D10 0.97526 0.00195 0.06295 -0.00881 0.05420 1.02946 D11 3.12784 0.00005 -0.00382 0.01178 0.00795 3.13579 D12 -0.01694 0.00020 -0.00337 0.01429 0.01092 -0.00602 D13 0.01288 -0.00048 0.00328 -0.01654 -0.01325 -0.00037 D14 -3.13189 -0.00033 0.00373 -0.01402 -0.01029 3.14101 D15 -3.12928 -0.00013 0.00600 -0.01594 -0.00993 -3.13921 D16 0.01828 -0.00022 0.00335 -0.01487 -0.01150 0.00678 D17 -0.01569 0.00043 -0.00145 0.01383 0.01237 -0.00332 D18 3.13188 0.00035 -0.00410 0.01490 0.01079 -3.14052 D19 -0.00425 0.00026 -0.00189 0.00819 0.00629 0.00204 D20 3.13991 0.00021 -0.00214 0.00700 0.00486 -3.13842 D21 3.14062 0.00010 -0.00235 0.00559 0.00324 -3.13933 D22 0.00159 0.00005 -0.00261 0.00441 0.00180 0.00339 D23 -0.00172 0.00001 -0.00136 0.00308 0.00171 -0.00000 D24 3.14143 -0.00005 0.00089 -0.00203 -0.00115 3.14028 D25 3.13732 0.00007 -0.00111 0.00426 0.00315 3.14046 D26 -0.00272 0.00001 0.00114 -0.00086 0.00028 -0.00244 D27 -0.00105 -0.00007 0.00322 -0.00590 -0.00268 -0.00373 D28 -3.13934 -0.00012 0.00264 -0.00685 -0.00421 3.13964 D29 3.13898 -0.00001 0.00096 -0.00077 0.00019 3.13917 D30 0.00070 -0.00006 0.00038 -0.00172 -0.00134 -0.00064 D31 0.00981 -0.00016 -0.00182 -0.00258 -0.00439 0.00542 D32 -3.13769 -0.00008 0.00079 -0.00363 -0.00284 -3.14052 D33 -3.13512 -0.00010 -0.00124 -0.00162 -0.00286 -3.13797 D34 0.00058 -0.00002 0.00137 -0.00268 -0.00130 -0.00073 Item Value Threshold Converged? Maximum Force 0.003154 0.000450 NO RMS Force 0.000750 0.000300 NO Maximum Displacement 0.135896 0.001800 NO RMS Displacement 0.043746 0.001200 NO Predicted change in Energy=-1.348197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068713 -0.137115 0.006178 2 6 0 0.016970 -0.048120 1.216158 3 6 0 1.278793 -0.032953 2.031950 4 6 0 2.498659 0.005298 1.347581 5 6 0 3.681166 0.027280 2.062844 6 6 0 3.686531 0.009761 3.453489 7 6 0 2.473781 -0.030704 4.131347 8 6 0 1.274535 -0.048804 3.428461 9 1 0 0.341156 -0.079327 3.974541 10 1 0 2.469075 -0.046421 5.214389 11 1 0 4.621627 0.026201 3.996982 12 35 0 5.352262 0.084997 1.123452 13 1 0 2.488552 0.016680 0.266483 14 6 0 -1.316320 0.046120 1.929018 15 1 0 -2.110711 0.030945 1.186246 16 1 0 -1.449866 -0.790845 2.619253 17 1 0 -1.381517 0.967006 2.514316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214351 0.000000 3 C 2.361968 1.502646 0.000000 4 C 2.779259 2.485741 1.399249 0.000000 5 C 4.160135 3.761502 2.403327 1.382175 0.000000 6 C 4.999413 4.298218 2.796391 2.417831 1.390765 7 C 4.776263 3.812420 2.415671 2.784109 2.395797 8 C 3.629576 2.544750 1.396607 2.414843 2.768135 9 H 3.978124 2.777544 2.157539 3.400426 3.849885 10 H 5.735454 4.690275 3.397775 3.867267 3.377400 11 H 6.056585 5.379719 3.878066 3.395107 2.150664 12 Br 5.404954 5.337758 4.175216 2.863500 1.917902 13 H 2.438654 2.648547 2.140761 1.081206 2.156237 14 C 2.376805 1.514830 2.598356 3.859248 4.999313 15 H 2.484087 2.129359 3.494000 4.612264 5.857839 16 H 3.092184 2.161463 2.892214 4.223960 5.225553 17 H 3.100484 2.161356 2.882680 4.164363 5.168914 6 7 8 9 10 6 C 0.000000 7 C 1.389925 0.000000 8 C 2.412836 1.390168 0.000000 9 H 3.386881 2.138934 1.081819 0.000000 10 H 2.141524 1.083167 2.148598 2.462996 0.000000 11 H 1.081693 2.152797 3.395860 4.281831 2.474032 12 Br 2.865204 4.164909 4.686024 5.767746 5.006576 13 H 3.404734 3.865183 3.387659 4.286050 4.948347 14 C 5.230091 4.384178 2.994974 2.635741 5.013127 15 H 6.224858 5.449311 4.061254 3.714620 6.099702 16 H 5.264930 4.273083 2.937312 2.356018 4.758886 17 H 5.242469 4.298085 2.986996 2.488910 4.810873 11 12 13 14 15 11 H 0.000000 12 Br 2.965545 0.000000 13 H 4.297293 2.989966 0.000000 14 C 6.287773 6.717174 4.152341 0.000000 15 H 7.295522 7.463433 4.690350 1.087657 0.000000 16 H 6.279230 7.019505 4.658193 1.093055 1.779204 17 H 6.254691 6.932259 4.575293 1.093095 1.780928 16 17 16 H 0.000000 17 H 1.762307 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0509565 0.4690286 0.3828863 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8392646648 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002036 -0.030728 0.001927 Rot= 0.999991 -0.000005 -0.000163 -0.004181 Ang= -0.48 deg. B after Tr= 0.008806 0.037061 -0.004696 Rot= 0.999970 0.002411 0.000482 0.007375 Ang= 0.89 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) = -2958.54958151 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000059070 0.000666357 0.000092692 2 6 -0.000040924 -0.001265932 -0.000067967 3 6 0.000004945 0.000902585 0.000055811 4 6 -0.000043234 -0.000342213 -0.000005629 5 6 -0.000015588 0.000050802 -0.000022491 6 6 -0.000026497 -0.000192180 0.000051563 7 6 0.000071769 0.000027159 -0.000003696 8 6 -0.000045963 0.000077406 -0.000040079 9 1 0.000004054 0.000119874 -0.000009485 10 1 0.000000498 -0.000024466 0.000000837 11 1 0.000002081 0.000046228 -0.000005800 12 35 0.000004897 0.000000301 0.000004891 13 1 0.000018086 -0.000034872 0.000009598 14 6 0.000113923 0.000098369 -0.000042368 15 1 -0.000009512 -0.000044469 -0.000002647 16 1 -0.000073419 -0.000046834 -0.000069954 17 1 0.000093954 -0.000038115 0.000054725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265932 RMS 0.000247824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000584439 RMS 0.000111757 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.82D-04 DEPred=-1.35D-04 R= 4.32D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.9764D-01 6.0844D-01 Trust test= 4.32D+00 RLast= 2.03D-01 DXMaxT set to 2.98D-01 ITU= 1 -1 0 Eigenvalues --- 0.00553 0.01358 0.02091 0.02182 0.02191 Eigenvalues --- 0.02209 0.02219 0.02235 0.02245 0.02260 Eigenvalues --- 0.02923 0.07187 0.07405 0.12345 0.15999 Eigenvalues --- 0.16000 0.16000 0.16102 0.16267 0.16497 Eigenvalues --- 0.17416 0.22031 0.22564 0.23638 0.23666 Eigenvalues --- 0.24948 0.25134 0.28553 0.31020 0.33493 Eigenvalues --- 0.34482 0.34495 0.35099 0.35603 0.35788 Eigenvalues --- 0.35928 0.36855 0.38785 0.42826 0.43906 Eigenvalues --- 0.46652 0.47959 0.51284 0.974591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.91617513D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00731 -0.00731 Iteration 1 RMS(Cart)= 0.00399623 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29479 -0.00014 0.00000 -0.00016 -0.00016 2.29463 R2 2.83959 0.00000 0.00000 0.00005 0.00005 2.83964 R3 2.86261 -0.00014 0.00000 -0.00043 -0.00042 2.86219 R4 2.64420 -0.00003 -0.00000 -0.00005 -0.00005 2.64414 R5 2.63921 -0.00003 -0.00000 -0.00007 -0.00007 2.63914 R6 2.61193 0.00000 0.00000 -0.00002 -0.00002 2.61191 R7 2.04318 -0.00001 -0.00000 -0.00002 -0.00002 2.04316 R8 2.62817 0.00002 0.00000 0.00007 0.00007 2.62824 R9 3.62431 0.00000 -0.00000 0.00000 0.00000 3.62431 R10 2.62658 -0.00005 -0.00000 -0.00013 -0.00013 2.62645 R11 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R12 2.62704 0.00004 0.00000 0.00011 0.00011 2.62715 R13 2.04689 0.00000 0.00000 0.00000 0.00001 2.04689 R14 2.04434 -0.00001 0.00000 -0.00005 -0.00005 2.04430 R15 2.05537 0.00001 0.00000 0.00002 0.00002 2.05540 R16 2.06557 0.00000 0.00000 0.00000 0.00001 2.06558 R17 2.06565 -0.00001 -0.00000 -0.00003 -0.00003 2.06562 A1 2.10123 0.00013 0.00001 0.00046 0.00046 2.10169 A2 2.10709 -0.00004 0.00002 -0.00014 -0.00014 2.10695 A3 2.07486 -0.00009 0.00001 -0.00031 -0.00032 2.07454 A4 2.05649 0.00002 0.00000 0.00002 0.00002 2.05652 A5 2.14146 -0.00002 -0.00000 -0.00004 -0.00005 2.14142 A6 2.08522 0.00001 0.00000 0.00001 0.00000 2.08522 A7 2.08655 -0.00001 -0.00000 -0.00004 -0.00004 2.08651 A8 2.07280 0.00002 0.00000 0.00010 0.00010 2.07291 A9 2.12383 -0.00001 0.00000 -0.00006 -0.00006 2.12376 A10 2.11829 0.00001 0.00000 0.00005 0.00005 2.11834 A11 2.08570 0.00001 -0.00000 0.00003 0.00003 2.08573 A12 2.07919 -0.00002 -0.00000 -0.00008 -0.00008 2.07911 A13 2.07676 -0.00001 0.00000 -0.00002 -0.00003 2.07674 A14 2.10081 -0.00000 -0.00000 -0.00004 -0.00004 2.10077 A15 2.10561 0.00001 0.00000 0.00006 0.00006 2.10567 A16 2.10191 -0.00001 -0.00000 -0.00003 -0.00003 2.10188 A17 2.08501 0.00000 0.00000 0.00002 0.00002 2.08503 A18 2.09626 0.00000 0.00000 0.00001 0.00001 2.09628 A19 2.09763 0.00001 -0.00000 0.00003 0.00003 2.09766 A20 2.10330 -0.00001 -0.00000 -0.00002 -0.00002 2.10328 A21 2.08224 0.00000 0.00000 -0.00000 -0.00000 2.08224 A22 1.89716 0.00001 0.00000 0.00007 0.00007 1.89723 A23 1.93592 0.00004 0.00003 0.00016 0.00019 1.93611 A24 1.93573 -0.00008 -0.00003 -0.00039 -0.00041 1.93531 A25 1.90850 -0.00007 -0.00001 -0.00070 -0.00070 1.90780 A26 1.91119 0.00008 0.00001 0.00075 0.00075 1.91194 A27 1.87514 0.00002 -0.00000 0.00011 0.00010 1.87525 D1 0.10472 -0.00058 -0.00000 0.00000 0.00000 0.10472 D2 -3.04250 -0.00043 0.00016 -0.00311 -0.00295 -3.04545 D3 -3.03931 -0.00030 -0.00082 0.00035 -0.00046 -3.03977 D4 0.09666 -0.00014 -0.00066 -0.00276 -0.00341 0.09325 D5 -0.01253 0.00013 -0.00043 -0.00825 -0.00869 -0.02121 D6 2.08633 0.00008 -0.00042 -0.00897 -0.00939 2.07693 D7 -2.11458 0.00007 -0.00042 -0.00898 -0.00941 -2.12399 D8 3.13151 -0.00016 0.00039 -0.00861 -0.00822 3.12328 D9 -1.05282 -0.00021 0.00040 -0.00933 -0.00893 -1.06175 D10 1.02946 -0.00022 0.00040 -0.00934 -0.00894 1.02051 D11 3.13579 0.00014 0.00006 0.00117 0.00123 3.13702 D12 -0.00602 0.00010 0.00008 -0.00131 -0.00123 -0.00725 D13 -0.00037 -0.00001 -0.00010 0.00418 0.00409 0.00371 D14 3.14101 -0.00005 -0.00008 0.00170 0.00162 -3.14055 D15 -3.13921 -0.00016 -0.00007 -0.00151 -0.00158 -3.14079 D16 0.00678 -0.00017 -0.00008 -0.00154 -0.00163 0.00516 D17 -0.00332 -0.00000 0.00009 -0.00467 -0.00458 -0.00791 D18 -3.14052 -0.00002 0.00008 -0.00470 -0.00462 3.13804 D19 0.00204 0.00003 0.00005 -0.00051 -0.00047 0.00157 D20 -3.13842 -0.00001 0.00004 -0.00141 -0.00137 -3.13979 D21 -3.13933 0.00007 0.00002 0.00205 0.00207 -3.13726 D22 0.00339 0.00004 0.00001 0.00115 0.00117 0.00456 D23 -0.00000 -0.00004 0.00001 -0.00268 -0.00266 -0.00267 D24 3.14028 0.00000 -0.00001 0.00040 0.00039 3.14068 D25 3.14046 -0.00001 0.00002 -0.00179 -0.00177 3.13870 D26 -0.00244 0.00004 0.00000 0.00129 0.00129 -0.00114 D27 -0.00373 0.00003 -0.00002 0.00218 0.00216 -0.00157 D28 3.13964 0.00001 -0.00003 0.00214 0.00211 -3.14143 D29 3.13917 -0.00001 0.00000 -0.00090 -0.00090 3.13827 D30 -0.00064 -0.00003 -0.00001 -0.00095 -0.00096 -0.00160 D31 0.00542 -0.00001 -0.00003 0.00148 0.00145 0.00686 D32 -3.14052 0.00000 -0.00002 0.00151 0.00149 -3.13904 D33 -3.13797 0.00001 -0.00002 0.00152 0.00150 -3.13647 D34 -0.00073 0.00002 -0.00001 0.00155 0.00154 0.00082 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.014750 0.001800 NO RMS Displacement 0.003996 0.001200 NO Predicted change in Energy=-2.956221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068190 -0.137306 0.006026 2 6 0 0.016941 -0.048620 1.215967 3 6 0 1.278766 -0.032943 2.031791 4 6 0 2.498612 0.006115 1.347489 5 6 0 3.681079 0.027102 2.062824 6 6 0 3.686441 0.008346 3.453490 7 6 0 2.473642 -0.029113 4.131293 8 6 0 1.274370 -0.045628 3.428297 9 1 0 0.340882 -0.072411 3.974340 10 1 0 2.468836 -0.043780 5.214352 11 1 0 4.621554 0.024389 3.996965 12 35 0 5.352307 0.083640 1.123595 13 1 0 2.488678 0.016560 0.266391 14 6 0 -1.316003 0.044141 1.929189 15 1 0 -2.110342 0.037266 1.186221 16 1 0 -1.452781 -0.798106 2.612336 17 1 0 -1.377768 0.960347 2.522121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214268 0.000000 3 C 2.362226 1.502671 0.000000 4 C 2.779756 2.485756 1.399220 0.000000 5 C 4.160579 3.761490 2.403263 1.382162 0.000000 6 C 4.999796 4.298254 2.796396 2.417888 1.390803 7 C 4.776581 3.812465 2.415709 2.784138 2.395752 8 C 3.629768 2.544709 1.396571 2.414789 2.768041 9 H 3.978201 2.777432 2.157471 3.400340 3.849767 10 H 5.735722 4.690299 3.397805 3.867300 3.377379 11 H 6.056968 5.379753 3.878069 3.395134 2.150675 12 Br 5.405522 5.337805 4.175182 2.863514 1.917903 13 H 2.439310 2.648666 2.140788 1.081194 2.156177 14 C 2.376440 1.514606 2.597941 3.858900 4.998897 15 H 2.483814 2.129223 3.493705 4.611879 5.857396 16 H 3.089151 2.161402 2.895489 4.226123 5.228714 17 H 3.102639 2.160848 2.878233 4.161326 5.164671 6 7 8 9 10 6 C 0.000000 7 C 1.389856 0.000000 8 C 2.412806 1.390226 0.000000 9 H 3.386823 2.138965 1.081795 0.000000 10 H 2.141474 1.083169 2.148661 2.463055 0.000000 11 H 1.081692 2.152773 3.395868 4.281825 2.474039 12 Br 2.865169 4.164813 4.685929 5.767623 5.006489 13 H 3.404747 3.865201 3.387634 4.286004 4.948369 14 C 5.229648 4.383610 2.994231 2.634672 5.012488 15 H 6.224471 5.448923 4.060795 3.714046 6.099285 16 H 5.269678 4.279647 2.944379 2.366203 4.766401 17 H 5.236407 4.289734 2.977747 2.475739 4.801327 11 12 13 14 15 11 H 0.000000 12 Br 2.965428 0.000000 13 H 4.297255 2.989927 0.000000 14 C 6.287342 6.716911 4.152260 0.000000 15 H 7.295126 7.463055 4.690149 1.087669 0.000000 16 H 6.284205 7.021613 4.658566 1.093058 1.778774 17 H 6.248443 6.929531 4.574763 1.093077 1.781397 16 17 16 H 0.000000 17 H 1.762362 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0511220 0.4690272 0.3828833 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8485996918 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000026 -0.001365 -0.000114 Rot= 1.000000 0.000214 0.000014 0.000082 Ang= 0.03 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) = -2958.54958514 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000037156 0.000657243 -0.000024177 2 6 -0.000042729 -0.001341988 0.000044261 3 6 0.000004912 0.001275650 -0.000005617 4 6 -0.000006527 -0.000644209 -0.000007965 5 6 0.000009499 -0.000028079 -0.000003546 6 6 -0.000002303 0.000049758 0.000003633 7 6 0.000002893 0.000006496 -0.000003180 8 6 -0.000011139 -0.000064218 -0.000005380 9 1 -0.000007142 0.000020799 -0.000000093 10 1 -0.000004147 -0.000009878 -0.000001087 11 1 0.000002533 -0.000018016 -0.000004524 12 35 0.000004673 0.000014185 0.000000104 13 1 0.000008499 0.000006047 -0.000001383 14 6 0.000022501 0.000211620 -0.000002096 15 1 -0.000004461 -0.000011374 0.000003627 16 1 0.000008087 -0.000069383 -0.000032996 17 1 -0.000022307 -0.000054655 0.000040418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001341988 RMS 0.000291939 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000603325 RMS 0.000106568 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.62D-06 DEPred=-2.96D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 5.0056D-01 7.4187D-02 Trust test= 1.23D+00 RLast= 2.47D-02 DXMaxT set to 2.98D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00304 0.01422 0.02117 0.02172 0.02197 Eigenvalues --- 0.02203 0.02219 0.02236 0.02252 0.02441 Eigenvalues --- 0.03165 0.07189 0.07287 0.12346 0.15992 Eigenvalues --- 0.16000 0.16006 0.16102 0.16264 0.17412 Eigenvalues --- 0.17562 0.22035 0.22559 0.23641 0.23690 Eigenvalues --- 0.24988 0.25319 0.28551 0.31196 0.33493 Eigenvalues --- 0.34495 0.34510 0.35100 0.35603 0.35788 Eigenvalues --- 0.35931 0.36849 0.38787 0.42820 0.43896 Eigenvalues --- 0.46664 0.47958 0.51295 0.974381000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.33756784D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.93979 -0.94039 0.00060 Iteration 1 RMS(Cart)= 0.00359962 RMS(Int)= 0.00001494 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29463 -0.00002 -0.00015 0.00006 -0.00009 2.29454 R2 2.83964 -0.00001 0.00004 -0.00005 -0.00000 2.83963 R3 2.86219 0.00001 -0.00040 0.00028 -0.00011 2.86208 R4 2.64414 -0.00000 -0.00005 0.00002 -0.00003 2.64411 R5 2.63914 -0.00001 -0.00006 0.00001 -0.00006 2.63908 R6 2.61191 0.00001 -0.00002 0.00003 0.00000 2.61191 R7 2.04316 0.00000 -0.00002 0.00002 -0.00000 2.04316 R8 2.62824 0.00000 0.00007 -0.00003 0.00004 2.62827 R9 3.62431 0.00000 0.00000 0.00003 0.00003 3.62434 R10 2.62645 0.00001 -0.00012 0.00009 -0.00003 2.62641 R11 2.04410 -0.00000 -0.00000 -0.00000 -0.00000 2.04410 R12 2.62715 0.00000 0.00010 -0.00005 0.00005 2.62720 R13 2.04689 -0.00000 0.00000 -0.00001 -0.00000 2.04689 R14 2.04430 0.00001 -0.00004 0.00004 -0.00000 2.04429 R15 2.05540 0.00000 0.00002 -0.00001 0.00001 2.05541 R16 2.06558 0.00003 0.00001 0.00012 0.00013 2.06571 R17 2.06562 -0.00002 -0.00003 -0.00008 -0.00011 2.06551 A1 2.10169 -0.00001 0.00043 -0.00038 0.00005 2.10174 A2 2.10695 0.00003 -0.00013 0.00024 0.00011 2.10706 A3 2.07454 -0.00001 -0.00030 0.00014 -0.00016 2.07438 A4 2.05652 0.00001 0.00002 0.00002 0.00005 2.05656 A5 2.14142 -0.00002 -0.00004 -0.00006 -0.00010 2.14131 A6 2.08522 0.00001 0.00000 0.00006 0.00006 2.08528 A7 2.08651 -0.00000 -0.00004 0.00001 -0.00003 2.08648 A8 2.07291 0.00001 0.00010 0.00003 0.00012 2.07303 A9 2.12376 -0.00001 -0.00006 -0.00003 -0.00010 2.12367 A10 2.11834 -0.00001 0.00005 -0.00005 -0.00001 2.11833 A11 2.08573 0.00001 0.00003 0.00002 0.00004 2.08578 A12 2.07911 -0.00000 -0.00008 0.00004 -0.00004 2.07907 A13 2.07674 0.00000 -0.00002 0.00003 0.00000 2.07674 A14 2.10077 -0.00001 -0.00004 -0.00003 -0.00007 2.10071 A15 2.10567 0.00000 0.00006 0.00000 0.00006 2.10574 A16 2.10188 0.00000 -0.00003 0.00003 0.00000 2.10188 A17 2.08503 0.00000 0.00002 0.00002 0.00004 2.08506 A18 2.09628 -0.00001 0.00001 -0.00005 -0.00004 2.09624 A19 2.09766 -0.00001 0.00003 -0.00006 -0.00004 2.09762 A20 2.10328 0.00000 -0.00002 0.00001 -0.00001 2.10327 A21 2.08224 0.00001 -0.00000 0.00005 0.00005 2.08229 A22 1.89723 0.00001 0.00007 -0.00001 0.00006 1.89729 A23 1.93611 -0.00009 0.00017 -0.00097 -0.00080 1.93531 A24 1.93531 0.00009 -0.00039 0.00117 0.00079 1.93610 A25 1.90780 -0.00001 -0.00066 -0.00008 -0.00074 1.90706 A26 1.91194 -0.00000 0.00071 -0.00006 0.00064 1.91258 A27 1.87525 -0.00000 0.00010 -0.00005 0.00005 1.87530 D1 0.10472 -0.00060 0.00000 0.00000 0.00000 0.10472 D2 -3.04545 -0.00037 -0.00279 0.00403 0.00124 -3.04420 D3 -3.03977 -0.00032 -0.00037 -0.00009 -0.00046 -3.04023 D4 0.09325 -0.00009 -0.00315 0.00394 0.00078 0.09403 D5 -0.02121 0.00015 -0.00813 -0.00169 -0.00982 -0.03104 D6 2.07693 0.00009 -0.00879 -0.00240 -0.01119 2.06574 D7 -2.12399 0.00009 -0.00881 -0.00233 -0.01114 -2.13513 D8 3.12328 -0.00013 -0.00776 -0.00160 -0.00936 3.11393 D9 -1.06175 -0.00019 -0.00842 -0.00231 -0.01073 -1.07248 D10 1.02051 -0.00019 -0.00844 -0.00224 -0.01068 1.00984 D11 3.13702 0.00011 0.00115 -0.00014 0.00101 3.13803 D12 -0.00725 0.00014 -0.00116 0.00213 0.00097 -0.00628 D13 0.00371 -0.00012 0.00385 -0.00403 -0.00019 0.00353 D14 -3.14055 -0.00009 0.00153 -0.00176 -0.00023 -3.14079 D15 -3.14079 -0.00012 -0.00148 0.00003 -0.00145 3.14094 D16 0.00516 -0.00015 -0.00152 -0.00069 -0.00221 0.00295 D17 -0.00791 0.00012 -0.00431 0.00412 -0.00019 -0.00810 D18 3.13804 0.00009 -0.00435 0.00341 -0.00095 3.13710 D19 0.00157 0.00005 -0.00044 0.00092 0.00048 0.00205 D20 -3.13979 0.00004 -0.00129 0.00209 0.00080 -3.13899 D21 -3.13726 0.00002 0.00194 -0.00142 0.00052 -3.13674 D22 0.00456 0.00002 0.00110 -0.00025 0.00085 0.00540 D23 -0.00267 0.00003 -0.00251 0.00213 -0.00038 -0.00305 D24 3.14068 -0.00001 0.00037 -0.00067 -0.00030 3.14037 D25 3.13870 0.00003 -0.00166 0.00096 -0.00070 3.13800 D26 -0.00114 -0.00001 0.00121 -0.00184 -0.00062 -0.00177 D27 -0.00157 -0.00003 0.00203 -0.00204 -0.00001 -0.00158 D28 -3.14143 -0.00004 0.00198 -0.00210 -0.00012 -3.14155 D29 3.13827 0.00001 -0.00085 0.00076 -0.00009 3.13818 D30 -0.00160 -0.00000 -0.00090 0.00071 -0.00020 -0.00179 D31 0.00686 -0.00004 0.00136 -0.00108 0.00029 0.00715 D32 -3.13904 -0.00002 0.00140 -0.00037 0.00103 -3.13800 D33 -3.13647 -0.00003 0.00142 -0.00102 0.00040 -3.13607 D34 0.00082 -0.00000 0.00145 -0.00031 0.00114 0.00196 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.015133 0.001800 NO RMS Displacement 0.003599 0.001200 NO Predicted change in Energy=-1.166234D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068093 -0.140133 0.006219 2 6 0 0.016924 -0.049433 1.215964 3 6 0 1.278764 -0.032242 2.031732 4 6 0 2.498607 0.005815 1.347404 5 6 0 3.681065 0.026918 2.062754 6 6 0 3.686390 0.008690 3.453447 7 6 0 2.473577 -0.027890 4.131236 8 6 0 1.274285 -0.044053 3.428216 9 1 0 0.340728 -0.069175 3.974218 10 1 0 2.468711 -0.042252 5.214298 11 1 0 4.621533 0.024537 3.996873 12 35 0 5.352359 0.083421 1.123608 13 1 0 2.488810 0.015372 0.266298 14 6 0 -1.315869 0.043761 1.929285 15 1 0 -2.109975 0.045274 1.186030 16 1 0 -1.456163 -0.803749 2.605278 17 1 0 -1.374434 0.955140 2.529827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214219 0.000000 3 C 2.362216 1.502668 0.000000 4 C 2.779834 2.485776 1.399204 0.000000 5 C 4.160626 3.761491 2.403230 1.382164 0.000000 6 C 4.999760 4.298219 2.796357 2.417902 1.390822 7 C 4.776475 3.812403 2.415681 2.784148 2.395756 8 C 3.629626 2.544610 1.396540 2.414793 2.768052 9 H 3.977987 2.777265 2.157435 3.400326 3.849776 10 H 5.735559 4.690201 3.397764 3.867308 3.377398 11 H 6.056917 5.379716 3.878029 3.395121 2.150651 12 Br 5.405737 5.337888 4.175194 2.863565 1.917918 13 H 2.439609 2.648827 2.140850 1.081193 2.156122 14 C 2.376415 1.514545 2.597766 3.858789 4.998744 15 H 2.484011 2.129217 3.493532 4.611575 5.857058 16 H 3.085263 2.160826 2.898965 4.228220 5.232155 17 H 3.106301 2.161314 2.874453 4.159302 5.161184 6 7 8 9 10 6 C 0.000000 7 C 1.389838 0.000000 8 C 2.412813 1.390252 0.000000 9 H 3.386845 2.139020 1.081794 0.000000 10 H 2.141479 1.083169 2.148662 2.463095 0.000000 11 H 1.081691 2.152793 3.395901 4.281891 2.474112 12 Br 2.865168 4.164805 4.685952 5.767643 5.006492 13 H 3.404727 3.865210 3.387673 4.286033 4.948377 14 C 5.229425 4.383334 2.993894 2.634163 5.012161 15 H 6.224175 5.448719 4.060615 3.713898 6.099096 16 H 5.274969 4.286416 2.951222 2.375376 4.774044 17 H 5.230753 4.282295 2.970051 2.465212 4.792801 11 12 13 14 15 11 H 0.000000 12 Br 2.965337 0.000000 13 H 4.297183 2.989904 0.000000 14 C 6.287132 6.716840 4.152338 0.000000 15 H 7.294825 7.462692 4.689949 1.087674 0.000000 16 H 6.289752 7.024129 4.658820 1.093125 1.778363 17 H 6.242585 6.927272 4.575083 1.093020 1.781760 16 17 16 H 0.000000 17 H 1.762403 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0512818 0.4690157 0.3828834 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8515494330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000034 -0.002734 -0.000009 Rot= 1.000000 0.000279 0.000003 -0.000048 Ang= 0.03 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) = -2958.54958681 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000036884 0.000651422 -0.000092008 2 6 -0.000017235 -0.001282415 0.000107657 3 6 -0.000002571 0.001185823 -0.000031236 4 6 0.000021947 -0.000639318 -0.000008474 5 6 0.000009917 -0.000004227 0.000010821 6 6 0.000008550 0.000046207 -0.000017817 7 6 -0.000023719 -0.000006856 0.000000989 8 6 0.000014925 -0.000005203 0.000012282 9 1 -0.000006327 -0.000031764 0.000002590 10 1 -0.000000617 0.000004813 0.000000072 11 1 -0.000000481 -0.000014675 0.000002018 12 35 -0.000002354 -0.000001847 0.000000102 13 1 -0.000003448 0.000008584 -0.000001718 14 6 -0.000019463 0.000202036 0.000008698 15 1 -0.000001490 0.000005371 0.000001177 16 1 0.000041207 -0.000064123 -0.000008224 17 1 -0.000055726 -0.000053831 0.000013070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001282415 RMS 0.000278850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000580159 RMS 0.000103413 Search for a local minimum. Step number 5 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.67D-06 DEPred=-1.17D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 5.0056D-01 7.8401D-02 Trust test= 1.44D+00 RLast= 2.61D-02 DXMaxT set to 2.98D-01 ITU= 1 1 1 -1 0 Eigenvalues --- 0.00171 0.01406 0.02145 0.02194 0.02200 Eigenvalues --- 0.02216 0.02233 0.02244 0.02306 0.02472 Eigenvalues --- 0.03265 0.07067 0.07190 0.12346 0.15995 Eigenvalues --- 0.16000 0.16008 0.16102 0.16262 0.17417 Eigenvalues --- 0.18470 0.22037 0.22614 0.23654 0.23712 Eigenvalues --- 0.24981 0.25310 0.28597 0.31503 0.33591 Eigenvalues --- 0.34492 0.34575 0.35102 0.35603 0.35788 Eigenvalues --- 0.35932 0.36879 0.38803 0.42852 0.43923 Eigenvalues --- 0.46692 0.47976 0.51295 0.979291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.32052549D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.99709 -1.06114 0.06639 -0.00234 Iteration 1 RMS(Cart)= 0.00347775 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29454 0.00004 -0.00008 0.00009 0.00000 2.29455 R2 2.83963 0.00000 -0.00001 0.00003 0.00002 2.83965 R3 2.86208 0.00004 -0.00009 0.00016 0.00007 2.86214 R4 2.64411 0.00001 -0.00003 -0.00000 -0.00003 2.64408 R5 2.63908 0.00001 -0.00005 0.00006 0.00000 2.63908 R6 2.61191 0.00000 0.00000 0.00002 0.00003 2.61194 R7 2.04316 0.00000 0.00000 -0.00000 -0.00000 2.04316 R8 2.62827 -0.00001 0.00003 -0.00004 -0.00000 2.62827 R9 3.62434 -0.00000 0.00003 -0.00004 -0.00001 3.62433 R10 2.62641 0.00002 -0.00003 0.00004 0.00002 2.62643 R11 2.04410 0.00000 -0.00000 0.00000 0.00000 2.04410 R12 2.62720 -0.00001 0.00004 -0.00005 -0.00001 2.62718 R13 2.04689 -0.00000 -0.00000 0.00000 0.00000 2.04689 R14 2.04429 0.00001 0.00000 0.00002 0.00002 2.04432 R15 2.05541 0.00000 0.00001 0.00000 0.00001 2.05542 R16 2.06571 0.00004 0.00013 0.00011 0.00023 2.06594 R17 2.06551 -0.00003 -0.00011 -0.00011 -0.00022 2.06529 A1 2.10174 -0.00002 0.00002 -0.00002 -0.00000 2.10174 A2 2.10706 0.00001 0.00012 -0.00008 0.00003 2.10709 A3 2.07438 0.00002 -0.00013 0.00011 -0.00003 2.07435 A4 2.05656 0.00001 0.00005 0.00005 0.00009 2.05666 A5 2.14131 -0.00001 -0.00010 -0.00002 -0.00012 2.14120 A6 2.08528 0.00000 0.00006 -0.00003 0.00003 2.08532 A7 2.08648 -0.00000 -0.00003 0.00000 -0.00002 2.08646 A8 2.07303 -0.00000 0.00012 -0.00005 0.00007 2.07310 A9 2.12367 0.00000 -0.00009 0.00005 -0.00004 2.12362 A10 2.11833 -0.00000 -0.00001 0.00001 -0.00000 2.11833 A11 2.08578 -0.00000 0.00004 -0.00004 0.00000 2.08578 A12 2.07907 0.00000 -0.00003 0.00003 -0.00000 2.07907 A13 2.07674 0.00000 0.00001 0.00000 0.00001 2.07675 A14 2.10071 0.00000 -0.00006 0.00005 -0.00002 2.10069 A15 2.10574 -0.00000 0.00006 -0.00005 0.00001 2.10575 A16 2.10188 0.00000 0.00000 -0.00001 -0.00001 2.10187 A17 2.08506 -0.00000 0.00003 -0.00002 0.00001 2.08508 A18 2.09624 -0.00000 -0.00004 0.00003 -0.00001 2.09624 A19 2.09762 -0.00000 -0.00004 0.00003 -0.00001 2.09762 A20 2.10327 -0.00000 -0.00001 -0.00003 -0.00004 2.10323 A21 2.08229 0.00000 0.00005 -0.00001 0.00005 2.08234 A22 1.89729 0.00000 0.00005 -0.00004 0.00001 1.89730 A23 1.93531 -0.00012 -0.00080 -0.00074 -0.00154 1.93377 A24 1.93610 0.00013 0.00080 0.00077 0.00157 1.93767 A25 1.90706 0.00002 -0.00070 0.00010 -0.00060 1.90646 A26 1.91258 -0.00003 0.00060 -0.00012 0.00048 1.91306 A27 1.87530 -0.00000 0.00004 0.00002 0.00006 1.87536 D1 0.10472 -0.00058 0.00000 0.00000 0.00000 0.10472 D2 -3.04420 -0.00036 0.00148 -0.00020 0.00128 -3.04293 D3 -3.04023 -0.00031 -0.00069 0.00002 -0.00067 -3.04090 D4 0.09403 -0.00009 0.00079 -0.00018 0.00060 0.09463 D5 -0.03104 0.00015 -0.00938 0.00009 -0.00928 -0.04032 D6 2.06574 0.00010 -0.01069 -0.00026 -0.01096 2.05478 D7 -2.13513 0.00011 -0.01064 -0.00022 -0.01086 -2.14598 D8 3.11393 -0.00012 -0.00868 0.00007 -0.00861 3.10532 D9 -1.07248 -0.00016 -0.01000 -0.00028 -0.01028 -1.08276 D10 1.00984 -0.00016 -0.00995 -0.00024 -0.01018 0.99965 D11 3.13803 0.00010 0.00095 -0.00042 0.00053 3.13856 D12 -0.00628 0.00013 0.00107 -0.00034 0.00073 -0.00555 D13 0.00353 -0.00012 -0.00048 -0.00023 -0.00070 0.00282 D14 -3.14079 -0.00009 -0.00036 -0.00014 -0.00050 -3.14129 D15 3.14094 -0.00011 -0.00137 0.00049 -0.00088 3.14006 D16 0.00295 -0.00012 -0.00212 0.00142 -0.00070 0.00225 D17 -0.00810 0.00012 0.00013 0.00028 0.00042 -0.00768 D18 3.13710 0.00011 -0.00062 0.00121 0.00059 3.13769 D19 0.00205 0.00004 0.00052 0.00000 0.00052 0.00257 D20 -3.13899 0.00003 0.00090 -0.00056 0.00034 -3.13865 D21 -3.13674 0.00001 0.00040 -0.00008 0.00032 -3.13642 D22 0.00540 0.00000 0.00077 -0.00064 0.00013 0.00554 D23 -0.00305 0.00003 -0.00020 0.00016 -0.00004 -0.00309 D24 3.14037 -0.00001 -0.00033 -0.00012 -0.00045 3.13992 D25 3.13800 0.00004 -0.00058 0.00072 0.00014 3.13814 D26 -0.00177 -0.00000 -0.00070 0.00044 -0.00027 -0.00203 D27 -0.00158 -0.00003 -0.00015 -0.00010 -0.00025 -0.00183 D28 -3.14155 -0.00004 -0.00026 -0.00014 -0.00040 3.14124 D29 3.13818 0.00001 -0.00003 0.00018 0.00016 3.13834 D30 -0.00179 -0.00000 -0.00014 0.00015 0.00001 -0.00178 D31 0.00715 -0.00004 0.00018 -0.00012 0.00006 0.00721 D32 -3.13800 -0.00004 0.00093 -0.00104 -0.00011 -3.13811 D33 -3.13607 -0.00003 0.00029 -0.00008 0.00021 -3.13586 D34 0.00196 -0.00002 0.00104 -0.00100 0.00004 0.00200 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.014865 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-6.575692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068002 -0.142439 0.006392 2 6 0 0.016913 -0.049838 1.215998 3 6 0 1.278813 -0.031499 2.031666 4 6 0 2.498669 0.005362 1.347327 5 6 0 3.681118 0.026827 2.062707 6 6 0 3.686398 0.009510 3.453410 7 6 0 2.473558 -0.026464 4.131198 8 6 0 1.274285 -0.042625 3.428158 9 1 0 0.340675 -0.067374 3.974109 10 1 0 2.468658 -0.040491 5.214265 11 1 0 4.621545 0.025208 3.996833 12 35 0 5.352453 0.082256 1.123580 13 1 0 2.488961 0.013922 0.266211 14 6 0 -1.315864 0.043726 1.929377 15 1 0 -2.109643 0.053140 1.185820 16 1 0 -1.458931 -0.809247 2.598075 17 1 0 -1.372206 0.950025 2.537562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214221 0.000000 3 C 2.362225 1.502678 0.000000 4 C 2.779945 2.485841 1.399188 0.000000 5 C 4.160732 3.761541 2.403214 1.382178 0.000000 6 C 4.999781 4.298215 2.796337 2.417913 1.390820 7 C 4.776418 3.812353 2.415672 2.784166 2.395766 8 C 3.629540 2.544540 1.396543 2.414803 2.768054 9 H 3.977784 2.777103 2.157423 3.400325 3.849791 10 H 5.735458 4.690125 3.397756 3.867327 3.377412 11 H 6.056937 5.379713 3.878009 3.395127 2.150639 12 Br 5.405924 5.337974 4.175176 2.863574 1.917913 13 H 2.439877 2.648997 2.140877 1.081193 2.156109 14 C 2.376471 1.514582 2.597782 3.858875 4.998790 15 H 2.484238 2.129262 3.493459 4.611389 5.856837 16 H 3.081068 2.159850 2.901888 4.229723 5.235050 17 H 3.110386 2.162385 2.871798 4.158452 5.158863 6 7 8 9 10 6 C 0.000000 7 C 1.389846 0.000000 8 C 2.412808 1.390245 0.000000 9 H 3.386872 2.139051 1.081806 0.000000 10 H 2.141495 1.083169 2.148653 2.463132 0.000000 11 H 1.081691 2.152806 3.395901 4.281932 2.474142 12 Br 2.865159 4.164807 4.685949 5.767653 5.006500 13 H 3.404719 3.865228 3.387705 4.286053 4.948395 14 C 5.229385 4.383225 2.993772 2.633893 5.012004 15 H 6.223982 5.448606 4.060569 3.713911 6.099014 16 H 5.279808 4.292747 2.957569 2.383784 4.781358 17 H 5.226167 4.275875 2.963517 2.456161 4.785195 11 12 13 14 15 11 H 0.000000 12 Br 2.965310 0.000000 13 H 4.297160 2.989872 0.000000 14 C 6.287094 6.716937 4.152554 0.000000 15 H 7.294619 7.462412 4.689817 1.087681 0.000000 16 H 6.294842 7.025942 4.658439 1.093247 1.778089 17 H 6.237773 6.926284 4.576455 1.092905 1.781971 16 17 16 H 0.000000 17 H 1.762448 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0514053 0.4689975 0.3828761 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8489660439 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000065 -0.002564 -0.000000 Rot= 1.000000 0.000332 0.000001 0.000042 Ang= 0.04 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) = -2958.54958761 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000029186 0.000651652 -0.000082681 2 6 -0.000006415 -0.001190451 0.000106155 3 6 -0.000020651 0.001083953 -0.000028544 4 6 0.000033931 -0.000587272 -0.000006755 5 6 0.000002063 -0.000011592 0.000009797 6 6 0.000007107 0.000025817 -0.000017111 7 6 -0.000020833 -0.000009625 0.000002329 8 6 0.000011814 0.000010894 0.000009710 9 1 -0.000000614 -0.000030244 0.000001714 10 1 0.000001205 0.000011279 0.000000067 11 1 -0.000001806 -0.000002013 0.000003594 12 35 -0.000001678 -0.000003579 -0.000001032 13 1 -0.000008601 0.000008602 -0.000001998 14 6 -0.000023279 0.000087814 0.000006904 15 1 0.000002865 0.000006426 -0.000000715 16 1 0.000028744 -0.000027592 0.000003407 17 1 -0.000033039 -0.000024070 -0.000004840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001190451 RMS 0.000258127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557591 RMS 0.000097560 Search for a local minimum. Step number 6 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -7.97D-07 DEPred=-6.58D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 2.49D-02 DXMaxT set to 2.98D-01 ITU= 0 1 1 1 -1 0 Eigenvalues --- 0.00162 0.01426 0.02144 0.02194 0.02203 Eigenvalues --- 0.02217 0.02233 0.02256 0.02338 0.02456 Eigenvalues --- 0.03152 0.06883 0.07187 0.12348 0.15992 Eigenvalues --- 0.16000 0.16015 0.16104 0.16257 0.16902 Eigenvalues --- 0.17417 0.22038 0.22597 0.23653 0.23694 Eigenvalues --- 0.24976 0.25234 0.28623 0.31313 0.33545 Eigenvalues --- 0.34393 0.34503 0.35101 0.35603 0.35788 Eigenvalues --- 0.35931 0.36871 0.38794 0.42845 0.43926 Eigenvalues --- 0.46678 0.47976 0.51292 0.977851000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.59438023D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58002 -0.96224 0.37406 0.00845 -0.00029 Iteration 1 RMS(Cart)= 0.00080987 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29455 0.00003 0.00004 -0.00000 0.00004 2.29458 R2 2.83965 -0.00001 0.00001 -0.00006 -0.00004 2.83961 R3 2.86214 0.00003 0.00009 -0.00000 0.00008 2.86223 R4 2.64408 0.00001 -0.00001 0.00001 0.00001 2.64409 R5 2.63908 0.00001 0.00003 -0.00001 0.00002 2.63910 R6 2.61194 -0.00000 0.00001 -0.00001 0.00000 2.61194 R7 2.04316 0.00000 0.00000 0.00001 0.00001 2.04316 R8 2.62827 -0.00001 -0.00002 -0.00001 -0.00002 2.62825 R9 3.62433 -0.00000 -0.00002 0.00001 -0.00000 3.62432 R10 2.62643 0.00001 0.00002 0.00001 0.00003 2.62646 R11 2.04410 0.00000 0.00000 -0.00000 0.00000 2.04410 R12 2.62718 -0.00001 -0.00003 -0.00000 -0.00003 2.62715 R13 2.04689 -0.00000 0.00000 -0.00000 -0.00000 2.04689 R14 2.04432 0.00000 0.00001 -0.00001 0.00001 2.04432 R15 2.05542 -0.00000 0.00000 -0.00001 -0.00000 2.05542 R16 2.06594 0.00002 0.00009 0.00001 0.00010 2.06604 R17 2.06529 -0.00002 -0.00008 -0.00002 -0.00011 2.06519 A1 2.10174 -0.00002 -0.00002 -0.00002 -0.00004 2.10170 A2 2.10709 -0.00000 -0.00002 -0.00001 -0.00003 2.10705 A3 2.07435 0.00002 0.00005 0.00003 0.00007 2.07443 A4 2.05666 -0.00000 0.00004 -0.00003 0.00000 2.05666 A5 2.14120 0.00000 -0.00003 0.00003 -0.00000 2.14119 A6 2.08532 -0.00000 -0.00001 0.00001 0.00000 2.08532 A7 2.08646 0.00000 -0.00000 0.00001 0.00001 2.08647 A8 2.07310 -0.00001 -0.00001 -0.00005 -0.00006 2.07304 A9 2.12362 0.00001 0.00001 0.00004 0.00006 2.12368 A10 2.11833 -0.00000 0.00000 -0.00001 -0.00001 2.11832 A11 2.08578 -0.00000 -0.00002 -0.00000 -0.00002 2.08577 A12 2.07907 0.00001 0.00001 0.00001 0.00003 2.07910 A13 2.07675 0.00000 0.00000 0.00001 0.00001 2.07676 A14 2.10069 0.00000 0.00002 0.00001 0.00002 2.10071 A15 2.10575 -0.00001 -0.00002 -0.00002 -0.00003 2.10571 A16 2.10187 0.00000 -0.00001 0.00000 -0.00000 2.10187 A17 2.08508 -0.00000 -0.00001 -0.00001 -0.00002 2.08506 A18 2.09624 0.00000 0.00001 0.00001 0.00002 2.09625 A19 2.09762 -0.00000 0.00001 -0.00001 -0.00000 2.09761 A20 2.10323 0.00000 -0.00002 0.00002 0.00000 2.10323 A21 2.08234 -0.00000 0.00001 -0.00000 0.00000 2.08234 A22 1.89730 -0.00000 -0.00002 -0.00002 -0.00004 1.89726 A23 1.93377 -0.00006 -0.00059 -0.00009 -0.00068 1.93309 A24 1.93767 0.00006 0.00062 0.00007 0.00069 1.93836 A25 1.90646 0.00002 -0.00006 0.00001 -0.00005 1.90641 A26 1.91306 -0.00002 0.00002 0.00001 0.00004 1.91310 A27 1.87536 0.00000 0.00002 0.00002 0.00004 1.87540 D1 0.10472 -0.00056 -0.00000 0.00000 -0.00000 0.10472 D2 -3.04293 -0.00035 0.00029 -0.00027 0.00003 -3.04290 D3 -3.04090 -0.00030 -0.00024 0.00002 -0.00022 -3.04113 D4 0.09463 -0.00009 0.00005 -0.00025 -0.00020 0.09444 D5 -0.04032 0.00014 -0.00158 0.00002 -0.00156 -0.04188 D6 2.05478 0.00012 -0.00202 -0.00004 -0.00206 2.05273 D7 -2.14598 0.00013 -0.00198 -0.00003 -0.00201 -2.14799 D8 3.10532 -0.00012 -0.00133 -0.00000 -0.00134 3.10398 D9 -1.08276 -0.00014 -0.00177 -0.00006 -0.00183 -1.08460 D10 0.99965 -0.00013 -0.00174 -0.00005 -0.00178 0.99787 D11 3.13856 0.00009 -0.00009 -0.00025 -0.00033 3.13823 D12 -0.00555 0.00012 0.00007 -0.00010 -0.00004 -0.00559 D13 0.00282 -0.00010 -0.00037 0.00001 -0.00036 0.00246 D14 -3.14129 -0.00008 -0.00022 0.00016 -0.00006 -3.14135 D15 3.14006 -0.00010 0.00006 0.00052 0.00057 3.14064 D16 0.00225 -0.00011 0.00045 0.00031 0.00076 0.00301 D17 -0.00768 0.00011 0.00036 0.00025 0.00060 -0.00708 D18 3.13769 0.00010 0.00075 0.00004 0.00078 3.13848 D19 0.00257 0.00003 0.00013 -0.00033 -0.00020 0.00237 D20 -3.13865 0.00003 -0.00010 0.00012 0.00003 -3.13863 D21 -3.13642 0.00001 -0.00003 -0.00047 -0.00050 -3.13693 D22 0.00554 0.00000 -0.00026 -0.00002 -0.00028 0.00526 D23 -0.00309 0.00003 0.00014 0.00037 0.00051 -0.00258 D24 3.13992 -0.00000 -0.00015 0.00039 0.00024 3.14016 D25 3.13814 0.00004 0.00037 -0.00008 0.00029 3.13843 D26 -0.00203 0.00000 0.00007 -0.00006 0.00002 -0.00202 D27 -0.00183 -0.00003 -0.00016 -0.00010 -0.00027 -0.00209 D28 3.14124 -0.00004 -0.00020 0.00007 -0.00014 3.14110 D29 3.13834 0.00001 0.00013 -0.00012 0.00001 3.13835 D30 -0.00178 -0.00000 0.00009 0.00005 0.00014 -0.00165 D31 0.00721 -0.00004 -0.00009 -0.00020 -0.00029 0.00693 D32 -3.13811 -0.00004 -0.00047 0.00000 -0.00047 -3.13858 D33 -3.13586 -0.00003 -0.00004 -0.00037 -0.00042 -3.13628 D34 0.00200 -0.00003 -0.00043 -0.00017 -0.00060 0.00140 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.003346 0.001800 NO RMS Displacement 0.000810 0.001200 YES Predicted change in Energy=-7.270073D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.068040 -0.142337 0.006425 2 6 0 0.016938 -0.049672 1.216045 3 6 0 1.278833 -0.031593 2.031684 4 6 0 2.498695 0.004957 1.347328 5 6 0 3.681151 0.026579 2.062693 6 6 0 3.686419 0.009959 3.453393 7 6 0 2.473576 -0.026088 4.131206 8 6 0 1.274317 -0.042690 3.428185 9 1 0 0.340719 -0.067931 3.974143 10 1 0 2.468700 -0.039704 5.214278 11 1 0 4.621548 0.025993 3.996838 12 35 0 5.352465 0.081622 1.123512 13 1 0 2.488914 0.013435 0.266209 14 6 0 -1.315910 0.043935 1.929379 15 1 0 -2.109545 0.054911 1.185693 16 1 0 -1.459266 -0.810383 2.596383 17 1 0 -1.372189 0.949008 2.539292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214240 0.000000 3 C 2.362194 1.502656 0.000000 4 C 2.779892 2.485827 1.399193 0.000000 5 C 4.160691 3.761527 2.403222 1.382179 0.000000 6 C 4.999745 4.298182 2.796328 2.417896 1.390809 7 C 4.776394 3.812321 2.415664 2.784165 2.395779 8 C 3.629529 2.544526 1.396552 2.414816 2.768071 9 H 3.977773 2.777098 2.157435 3.400343 3.849813 10 H 5.735455 4.690107 3.397757 3.867324 3.377413 11 H 6.056911 5.379681 3.878000 3.395122 2.150642 12 Br 5.405847 5.337944 4.175172 2.863560 1.917910 13 H 2.439751 2.648931 2.140847 1.081196 2.156144 14 C 2.376504 1.514626 2.597858 3.858952 4.998870 15 H 2.484242 2.129270 3.493465 4.611344 5.856799 16 H 3.080070 2.159443 2.902169 4.229701 5.235381 17 H 3.111384 2.162873 2.871787 4.158816 5.158902 6 7 8 9 10 6 C 0.000000 7 C 1.389863 0.000000 8 C 2.412808 1.390229 0.000000 9 H 3.386880 2.139041 1.081810 0.000000 10 H 2.141500 1.083169 2.148648 2.463135 0.000000 11 H 1.081692 2.152801 3.395886 4.281920 2.474112 12 Br 2.865168 4.164832 4.685964 5.767673 5.006514 13 H 3.404728 3.865229 3.387697 4.286040 4.948396 14 C 5.229442 4.383281 2.993860 2.634007 5.012069 15 H 6.223960 5.448633 4.060643 3.714073 6.099080 16 H 5.280672 4.293954 2.958669 2.385247 4.782911 17 H 5.225601 4.274916 2.962700 2.454998 4.783882 11 12 13 14 15 11 H 0.000000 12 Br 2.965356 0.000000 13 H 4.297194 2.989906 0.000000 14 C 6.287139 6.716998 4.152560 0.000000 15 H 7.294586 7.462317 4.689669 1.087679 0.000000 16 H 6.295800 7.026001 4.657951 1.093300 1.778101 17 H 6.237089 6.926598 4.577152 1.092849 1.781947 16 17 16 H 0.000000 17 H 1.762470 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513953 0.4689978 0.3828750 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8477683116 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000009 -0.000251 0.000019 Rot= 1.000000 0.000065 -0.000005 0.000053 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) = -2958.54958772 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000021491 0.000654300 -0.000058652 2 6 -0.000019130 -0.001165110 0.000076272 3 6 -0.000015328 0.001061245 -0.000014174 4 6 0.000020302 -0.000560825 -0.000007040 5 6 -0.000000929 0.000006003 0.000002513 6 6 0.000001370 0.000000605 -0.000003153 7 6 -0.000003506 -0.000003639 0.000000661 8 6 0.000002388 0.000009611 0.000002061 9 1 -0.000000823 -0.000007375 -0.000000098 10 1 0.000000577 0.000002149 0.000000136 11 1 -0.000000668 0.000000844 0.000001345 12 35 -0.000000345 -0.000003911 0.000000262 13 1 -0.000002244 0.000001130 0.000000126 14 6 -0.000004800 0.000010687 0.000000601 15 1 0.000001295 0.000000253 -0.000000840 16 1 0.000003957 -0.000003252 0.000001056 17 1 -0.000003609 -0.000002715 -0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001165110 RMS 0.000251965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000555449 RMS 0.000096228 Search for a local minimum. Step number 7 out of a maximum of 88 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.11D-07 DEPred=-7.27D-08 R= 1.52D+00 Trust test= 1.52D+00 RLast= 4.89D-03 DXMaxT set to 2.98D-01 ITU= 0 0 1 1 1 -1 0 Eigenvalues --- 0.00174 0.01384 0.01949 0.02152 0.02198 Eigenvalues --- 0.02204 0.02218 0.02234 0.02267 0.02453 Eigenvalues --- 0.03008 0.06757 0.07186 0.12344 0.14879 Eigenvalues --- 0.15999 0.16001 0.16047 0.16127 0.16265 Eigenvalues --- 0.17417 0.22038 0.22543 0.23630 0.23674 Eigenvalues --- 0.24981 0.25260 0.28528 0.31020 0.33545 Eigenvalues --- 0.34218 0.34500 0.35098 0.35603 0.35788 Eigenvalues --- 0.35929 0.36866 0.38791 0.42820 0.43885 Eigenvalues --- 0.46647 0.47944 0.51288 0.973151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.26727773D-09. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.20861 -0.24829 0.03967 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00008421 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29458 0.00001 0.00001 0.00000 0.00001 2.29459 R2 2.83961 -0.00000 -0.00001 -0.00000 -0.00001 2.83959 R3 2.86223 0.00000 0.00001 0.00000 0.00002 2.86224 R4 2.64409 0.00000 0.00000 0.00000 0.00001 2.64410 R5 2.63910 0.00000 0.00000 0.00000 0.00001 2.63911 R6 2.61194 -0.00000 -0.00000 -0.00000 -0.00000 2.61194 R7 2.04316 0.00000 0.00000 -0.00000 0.00000 2.04317 R8 2.62825 -0.00000 -0.00000 -0.00000 -0.00001 2.62824 R9 3.62432 -0.00000 -0.00000 -0.00000 -0.00000 3.62432 R10 2.62646 0.00000 0.00001 -0.00000 0.00000 2.62646 R11 2.04410 0.00000 0.00000 0.00000 0.00000 2.04410 R12 2.62715 -0.00000 -0.00001 0.00000 -0.00000 2.62715 R13 2.04689 -0.00000 -0.00000 0.00000 -0.00000 2.04689 R14 2.04432 0.00000 0.00000 0.00000 0.00000 2.04433 R15 2.05542 -0.00000 -0.00000 -0.00000 -0.00000 2.05541 R16 2.06604 0.00000 0.00001 0.00000 0.00001 2.06605 R17 2.06519 -0.00000 -0.00001 0.00000 -0.00001 2.06517 A1 2.10170 0.00000 -0.00001 0.00002 0.00001 2.10170 A2 2.10705 -0.00000 -0.00001 -0.00001 -0.00001 2.10704 A3 2.07443 0.00000 0.00002 -0.00001 0.00001 2.07443 A4 2.05666 0.00000 -0.00000 0.00001 0.00001 2.05667 A5 2.14119 -0.00000 0.00000 -0.00001 -0.00000 2.14119 A6 2.08532 -0.00000 -0.00000 -0.00000 -0.00001 2.08531 A7 2.08647 -0.00000 0.00000 0.00000 0.00000 2.08647 A8 2.07304 -0.00000 -0.00002 -0.00001 -0.00002 2.07302 A9 2.12368 0.00000 0.00001 0.00001 0.00002 2.12370 A10 2.11832 0.00000 -0.00000 0.00000 0.00000 2.11832 A11 2.08577 -0.00000 -0.00000 -0.00000 -0.00000 2.08576 A12 2.07910 0.00000 0.00001 -0.00000 0.00000 2.07910 A13 2.07676 0.00000 0.00000 -0.00000 0.00000 2.07676 A14 2.10071 0.00000 0.00001 0.00000 0.00001 2.10072 A15 2.10571 -0.00000 -0.00001 -0.00000 -0.00001 2.10570 A16 2.10187 0.00000 0.00000 -0.00000 -0.00000 2.10187 A17 2.08506 -0.00000 -0.00000 -0.00000 -0.00001 2.08505 A18 2.09625 0.00000 0.00000 0.00000 0.00001 2.09626 A19 2.09761 -0.00000 -0.00000 0.00000 0.00000 2.09761 A20 2.10323 -0.00000 0.00000 -0.00001 -0.00000 2.10322 A21 2.08234 0.00000 -0.00000 0.00000 0.00000 2.08234 A22 1.89726 -0.00000 -0.00001 -0.00001 -0.00001 1.89725 A23 1.93309 -0.00001 -0.00008 0.00000 -0.00008 1.93301 A24 1.93836 0.00001 0.00008 -0.00001 0.00008 1.93843 A25 1.90641 0.00000 0.00001 -0.00000 0.00001 1.90642 A26 1.91310 -0.00000 -0.00001 0.00001 -0.00000 1.91310 A27 1.87540 0.00000 0.00001 -0.00000 0.00000 1.87540 D1 0.10472 -0.00056 -0.00000 0.00000 -0.00000 0.10472 D2 -3.04290 -0.00035 -0.00005 -0.00002 -0.00007 -3.04297 D3 -3.04113 -0.00030 -0.00002 -0.00000 -0.00002 -3.04115 D4 0.09444 -0.00009 -0.00006 -0.00002 -0.00009 0.09435 D5 -0.04188 0.00013 0.00004 0.00000 0.00005 -0.04183 D6 2.05273 0.00013 0.00001 0.00000 0.00001 2.05273 D7 -2.14799 0.00013 0.00001 -0.00000 0.00001 -2.14798 D8 3.10398 -0.00013 0.00006 0.00001 0.00007 3.10405 D9 -1.08460 -0.00013 0.00003 0.00000 0.00003 -1.08457 D10 0.99787 -0.00013 0.00003 0.00000 0.00003 0.99790 D11 3.13823 0.00010 -0.00009 -0.00001 -0.00010 3.13813 D12 -0.00559 0.00011 -0.00004 -0.00003 -0.00007 -0.00566 D13 0.00246 -0.00009 -0.00005 0.00001 -0.00004 0.00243 D14 -3.14135 -0.00008 0.00001 -0.00001 -0.00000 -3.14136 D15 3.14064 -0.00011 0.00015 -0.00004 0.00011 3.14075 D16 0.00301 -0.00012 0.00019 0.00008 0.00026 0.00327 D17 -0.00708 0.00010 0.00011 -0.00007 0.00004 -0.00704 D18 3.13848 0.00009 0.00014 0.00006 0.00020 3.13867 D19 0.00237 0.00004 -0.00006 0.00005 -0.00001 0.00237 D20 -3.13863 0.00002 -0.00001 -0.00013 -0.00014 -3.13877 D21 -3.13693 0.00002 -0.00012 0.00007 -0.00005 -3.13697 D22 0.00526 0.00001 -0.00006 -0.00011 -0.00018 0.00508 D23 -0.00258 0.00002 0.00011 -0.00006 0.00005 -0.00253 D24 3.14016 -0.00001 0.00007 -0.00007 0.00000 3.14017 D25 3.13843 0.00003 0.00005 0.00013 0.00018 3.13861 D26 -0.00202 0.00001 0.00001 0.00012 0.00013 -0.00189 D27 -0.00209 -0.00002 -0.00005 0.00000 -0.00004 -0.00214 D28 3.14110 -0.00003 -0.00001 -0.00001 -0.00002 3.14108 D29 3.13835 0.00001 -0.00000 0.00001 0.00000 3.13835 D30 -0.00165 -0.00001 0.00003 0.00000 0.00003 -0.00162 D31 0.00693 -0.00004 -0.00006 0.00006 -0.00000 0.00693 D32 -3.13858 -0.00003 -0.00009 -0.00006 -0.00015 -3.13873 D33 -3.13628 -0.00003 -0.00010 0.00007 -0.00003 -3.13630 D34 0.00140 -0.00002 -0.00013 -0.00005 -0.00018 0.00122 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-3.624660D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3966 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3822 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0933 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0928 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4183 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7253 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.8559 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8379 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6814 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4798 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5457 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.7763 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.6778 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3709 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.5056 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1235 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9896 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3619 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6485 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4283 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4651 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1065 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1844 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.506 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3092 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7051 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.7579 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.0598 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.2292 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.6125 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4523 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 6.0 -DE/DX = -0.0006 ! ! D2 D(1,2,3,8) -174.3454 -DE/DX = -0.0004 ! ! D3 D(14,2,3,4) -174.2437 -DE/DX = -0.0003 ! ! D4 D(14,2,3,8) 5.4109 -DE/DX = -0.0001 ! ! D5 D(1,2,14,15) -2.3994 -DE/DX = 0.0001 ! ! D6 D(1,2,14,16) 117.6126 -DE/DX = 0.0001 ! ! D7 D(1,2,14,17) -123.0708 -DE/DX = 0.0001 ! ! D8 D(3,2,14,15) 177.8451 -DE/DX = -0.0001 ! ! D9 D(3,2,14,16) -62.1429 -DE/DX = -0.0001 ! ! D10 D(3,2,14,17) 57.1737 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) 179.8072 -DE/DX = 0.0001 ! ! D12 D(2,3,4,13) -0.3203 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) 0.1412 -DE/DX = -0.0001 ! ! D14 D(8,3,4,13) -179.9864 -DE/DX = -0.0001 ! ! D15 D(2,3,8,7) 179.9453 -DE/DX = -0.0001 ! ! D16 D(2,3,8,9) 0.1722 -DE/DX = -0.0001 ! ! D17 D(4,3,8,7) -0.4056 -DE/DX = 0.0001 ! ! D18 D(4,3,8,9) 179.8214 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 0.1361 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.8301 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.7326 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.3013 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1477 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9181 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.8186 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.1156 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.12 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9717 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.814 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0943 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.3969 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.8274 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.6954 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0803 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371372 RMS(Int)= 0.00897316 Iteration 2 RMS(Cart)= 0.00021322 RMS(Int)= 0.00897206 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00897206 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897206 Iteration 1 RMS(Cart)= 0.00785142 RMS(Int)= 0.00513635 Iteration 2 RMS(Cart)= 0.00449534 RMS(Int)= 0.00573030 Iteration 3 RMS(Cart)= 0.00257311 RMS(Int)= 0.00650714 Iteration 4 RMS(Cart)= 0.00147263 RMS(Int)= 0.00704897 Iteration 5 RMS(Cart)= 0.00084274 RMS(Int)= 0.00738344 Iteration 6 RMS(Cart)= 0.00048225 RMS(Int)= 0.00758168 Iteration 7 RMS(Cart)= 0.00027596 RMS(Int)= 0.00769717 Iteration 8 RMS(Cart)= 0.00015791 RMS(Int)= 0.00776389 Iteration 9 RMS(Cart)= 0.00009036 RMS(Int)= 0.00780227 Iteration 10 RMS(Cart)= 0.00005171 RMS(Int)= 0.00782430 Iteration 11 RMS(Cart)= 0.00002959 RMS(Int)= 0.00783693 Iteration 12 RMS(Cart)= 0.00001693 RMS(Int)= 0.00784416 Iteration 13 RMS(Cart)= 0.00000969 RMS(Int)= 0.00784830 Iteration 14 RMS(Cart)= 0.00000554 RMS(Int)= 0.00785067 Iteration 15 RMS(Cart)= 0.00000317 RMS(Int)= 0.00785203 Iteration 16 RMS(Cart)= 0.00000182 RMS(Int)= 0.00785280 Iteration 17 RMS(Cart)= 0.00000104 RMS(Int)= 0.00785325 Iteration 18 RMS(Cart)= 0.00000059 RMS(Int)= 0.00785350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.060994 -0.224980 0.012855 2 6 0 0.016756 -0.062528 1.215557 3 6 0 1.278927 -0.060201 2.030967 4 6 0 2.498151 0.008256 1.347671 5 6 0 3.680220 0.039929 2.063294 6 6 0 3.685835 0.010622 3.453693 7 6 0 2.473472 -0.044288 4.130946 8 6 0 1.274604 -0.071174 3.427567 9 1 0 0.341240 -0.106473 3.973377 10 1 0 2.468531 -0.062205 5.213955 11 1 0 4.620614 0.035842 3.997401 12 35 0 5.350415 0.130530 1.124824 13 1 0 2.488234 0.030575 0.266742 14 6 0 -1.313327 0.071137 1.927787 15 1 0 -2.108581 0.063438 1.185772 16 1 0 -1.464016 -0.756866 2.625766 17 1 0 -1.358664 0.998386 2.504514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214429 0.000000 3 C 2.362898 1.502656 0.000000 4 C 2.788524 2.485917 1.399317 0.000000 5 C 4.168126 3.761665 2.403597 1.382175 0.000000 6 C 5.003433 4.298458 2.796850 2.417836 1.390719 7 C 4.776125 3.812516 2.416010 2.783880 2.395520 8 C 3.627225 2.544650 1.396650 2.414404 2.767774 9 H 3.972193 2.777192 2.157396 3.399965 3.849499 10 H 5.733601 4.690245 3.398026 3.867040 3.377172 11 H 6.060921 5.379947 3.878525 3.395096 2.150611 12 Br 5.416718 5.337923 4.175463 2.863568 1.917938 13 H 2.453826 2.648984 2.140830 1.081204 2.156042 14 C 2.375586 1.514682 2.597629 3.855886 4.995483 15 H 2.483138 2.129276 3.493545 4.609906 5.854982 16 H 3.071785 2.159510 2.891862 4.232931 5.235878 17 H 3.117758 2.163037 2.881273 4.146524 5.148171 6 7 8 9 10 6 C 0.000000 7 C 1.389788 0.000000 8 C 2.412760 1.390234 0.000000 9 H 3.386754 2.138951 1.081815 0.000000 10 H 2.141415 1.083169 2.148657 2.462999 0.000000 11 H 1.081695 2.152782 3.395872 4.281807 2.474081 12 Br 2.865106 4.164628 4.685675 5.767345 5.006336 13 H 3.404600 3.864957 3.387339 4.285733 4.948122 14 C 5.227206 4.382589 2.994492 2.636963 5.011900 15 H 6.222662 5.448015 4.060752 3.715002 6.098525 16 H 5.272141 4.275178 2.934808 2.344784 4.758803 17 H 5.227197 4.291586 2.988324 2.503586 4.807634 11 12 13 14 15 11 H 0.000000 12 Br 2.965346 0.000000 13 H 4.297079 2.989712 0.000000 14 C 6.284600 6.712208 4.148805 0.000000 15 H 7.293016 7.459547 4.687900 1.087693 0.000000 16 H 6.287486 7.033973 4.669618 1.093376 1.778187 17 H 6.237544 6.904235 4.554437 1.092913 1.782017 16 17 16 H 0.000000 17 H 1.762586 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0496685 0.4686348 0.3829585 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7752032298 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.72D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002122 -0.036754 0.002178 Rot= 0.999985 -0.000589 -0.000071 -0.005430 Ang= -0.63 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) = -2958.54924601 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000646131 0.003278011 -0.000185158 2 6 -0.000777900 -0.008807117 0.000669741 3 6 0.000216204 0.006207555 -0.000106408 4 6 -0.000205500 -0.001814255 -0.000201916 5 6 0.000103672 -0.000123148 0.000009236 6 6 0.000056453 0.000163783 -0.000041494 7 6 -0.000080073 -0.000204572 -0.000038847 8 6 -0.000105781 -0.000563160 0.000032321 9 1 0.000019541 -0.000056266 0.000009319 10 1 -0.000015965 -0.000051065 -0.000003466 11 1 -0.000003006 -0.000014722 -0.000007368 12 35 -0.000013224 0.000048509 -0.000006694 13 1 0.000061029 -0.000097757 -0.000037296 14 6 0.000091219 0.002084677 -0.000065519 15 1 0.000000413 -0.000011632 0.000010468 16 1 0.000221546 0.000000801 -0.000261941 17 1 -0.000214760 -0.000039645 0.000225023 ------------------------------------------------------------------- Cartesian Forces: Max 0.008807117 RMS 0.001637898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002241779 RMS 0.000485531 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00174 0.01384 0.01949 0.02152 0.02198 Eigenvalues --- 0.02204 0.02218 0.02234 0.02267 0.02455 Eigenvalues --- 0.03018 0.06758 0.07185 0.12343 0.14881 Eigenvalues --- 0.15999 0.16001 0.16047 0.16127 0.16265 Eigenvalues --- 0.17417 0.22034 0.22535 0.23628 0.23667 Eigenvalues --- 0.24974 0.25221 0.28517 0.31020 0.33545 Eigenvalues --- 0.34218 0.34500 0.35098 0.35603 0.35788 Eigenvalues --- 0.35929 0.36865 0.38790 0.42818 0.43883 Eigenvalues --- 0.46646 0.47944 0.51287 0.973151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.59534917D-04 EMin= 1.74284561D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02334666 RMS(Int)= 0.00030666 Iteration 2 RMS(Cart)= 0.00072620 RMS(Int)= 0.00006159 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006159 Iteration 1 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000325 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29494 -0.00023 0.00000 -0.00030 -0.00030 2.29464 R2 2.83961 -0.00018 0.00000 -0.00042 -0.00042 2.83919 R3 2.86233 0.00005 0.00000 -0.00001 -0.00001 2.86232 R4 2.64433 -0.00008 0.00000 -0.00024 -0.00023 2.64410 R5 2.63929 -0.00005 0.00000 -0.00027 -0.00026 2.63902 R6 2.61193 0.00004 0.00000 0.00007 0.00007 2.61200 R7 2.04318 0.00003 0.00000 0.00005 0.00005 2.04323 R8 2.62808 0.00001 0.00000 0.00011 0.00010 2.62817 R9 3.62438 -0.00001 0.00000 -0.00008 -0.00008 3.62430 R10 2.62632 0.00013 0.00000 0.00015 0.00014 2.62646 R11 2.04411 -0.00001 0.00000 -0.00002 -0.00002 2.04409 R12 2.62716 -0.00005 0.00000 0.00001 0.00001 2.62717 R13 2.04689 -0.00000 0.00000 0.00000 0.00000 2.04690 R14 2.04433 -0.00001 0.00000 0.00002 0.00002 2.04435 R15 2.05544 -0.00001 0.00000 0.00003 0.00003 2.05547 R16 2.06618 -0.00020 0.00000 0.00014 0.00014 2.06632 R17 2.06531 0.00009 0.00000 -0.00050 -0.00050 2.06480 A1 2.10252 -0.00058 0.00000 -0.00115 -0.00143 2.10108 A2 2.10536 0.00049 0.00000 0.00248 0.00219 2.10756 A3 2.07407 0.00019 0.00000 0.00073 0.00044 2.07451 A4 2.05664 -0.00028 0.00000 -0.00045 -0.00059 2.05605 A5 2.14125 0.00012 0.00000 0.00049 0.00036 2.14161 A6 2.08446 0.00019 0.00000 0.00105 0.00097 2.08543 A7 2.08685 -0.00006 0.00000 -0.00046 -0.00045 2.08641 A8 2.07282 0.00009 0.00000 0.00054 0.00053 2.07335 A9 2.12350 -0.00003 0.00000 -0.00008 -0.00008 2.12342 A10 2.11835 -0.00005 0.00000 -0.00004 -0.00005 2.11830 A11 2.08575 0.00000 0.00000 -0.00004 -0.00003 2.08572 A12 2.07908 0.00005 0.00000 0.00008 0.00008 2.07916 A13 2.07659 0.00002 0.00000 0.00017 0.00015 2.07674 A14 2.10079 -0.00002 0.00000 -0.00011 -0.00010 2.10069 A15 2.10579 -0.00001 0.00000 -0.00004 -0.00003 2.10576 A16 2.10189 0.00003 0.00000 0.00007 0.00007 2.10196 A17 2.08503 0.00000 0.00000 0.00003 0.00003 2.08506 A18 2.09626 -0.00003 0.00000 -0.00010 -0.00010 2.09616 A19 2.09798 -0.00013 0.00000 -0.00056 -0.00054 2.09744 A20 2.10301 0.00008 0.00000 0.00024 0.00023 2.10324 A21 2.08218 0.00005 0.00000 0.00030 0.00029 2.08247 A22 1.89719 0.00001 0.00000 0.00024 0.00024 1.89743 A23 1.93303 -0.00051 0.00000 -0.00194 -0.00194 1.93109 A24 1.93845 0.00052 0.00000 0.00152 0.00152 1.93997 A25 1.90643 0.00008 0.00000 -0.00238 -0.00238 1.90405 A26 1.91311 -0.00009 0.00000 0.00262 0.00262 1.91573 A27 1.87540 -0.00001 0.00000 -0.00009 -0.00009 1.87531 D1 0.20944 -0.00224 0.00000 0.00000 0.00001 0.20944 D2 -2.97636 -0.00123 0.00000 0.02909 0.02909 -2.94727 D3 -2.98529 -0.00004 0.00000 0.04413 0.04409 -2.94121 D4 0.11209 0.00096 0.00000 0.07321 0.07318 0.18527 D5 -0.06630 0.00116 0.00000 -0.00440 -0.00438 -0.07068 D6 2.02825 0.00096 0.00000 -0.00836 -0.00833 2.01992 D7 -2.17244 0.00094 0.00000 -0.00875 -0.00873 -2.18116 D8 3.12852 -0.00100 0.00000 -0.04849 -0.04851 3.08001 D9 -1.06011 -0.00121 0.00000 -0.05245 -0.05247 -1.11258 D10 1.02238 -0.00123 0.00000 -0.05284 -0.05286 0.96952 D11 3.11889 0.00051 0.00000 0.01412 0.01412 3.13301 D12 -0.02742 0.00055 0.00000 0.01404 0.01404 -0.01339 D13 0.02001 -0.00046 0.00000 -0.01398 -0.01399 0.00603 D14 -3.12630 -0.00043 0.00000 -0.01406 -0.01407 -3.14037 D15 -3.12152 -0.00060 0.00000 -0.01938 -0.01940 -3.14091 D16 0.02637 -0.00057 0.00000 -0.01599 -0.01600 0.01036 D17 -0.02481 0.00041 0.00000 0.01011 0.01012 -0.01468 D18 3.12308 0.00045 0.00000 0.01351 0.01352 3.13660 D19 -0.00460 0.00020 0.00000 0.00840 0.00840 0.00380 D20 3.13966 0.00017 0.00000 0.00556 0.00556 -3.13797 D21 -3.14133 0.00017 0.00000 0.00848 0.00848 -3.13285 D22 0.00292 0.00013 0.00000 0.00564 0.00564 0.00857 D23 -0.00620 0.00012 0.00000 0.00125 0.00125 -0.00495 D24 3.14127 -0.00005 0.00000 -0.00184 -0.00184 3.13943 D25 3.13274 0.00016 0.00000 0.00408 0.00408 3.13682 D26 -0.00297 -0.00002 0.00000 0.00099 0.00099 -0.00198 D27 0.00143 -0.00018 0.00000 -0.00523 -0.00523 -0.00380 D28 -3.13606 -0.00021 0.00000 -0.00584 -0.00584 3.14129 D29 3.13712 -0.00001 0.00000 -0.00214 -0.00214 3.13499 D30 -0.00037 -0.00004 0.00000 -0.00274 -0.00274 -0.00311 D31 0.01412 -0.00009 0.00000 -0.00048 -0.00048 0.01363 D32 -3.13369 -0.00013 0.00000 -0.00384 -0.00384 -3.13753 D33 -3.13160 -0.00006 0.00000 0.00012 0.00012 -3.13148 D34 0.00377 -0.00010 0.00000 -0.00323 -0.00323 0.00054 Item Value Threshold Converged? Maximum Force 0.001343 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.100350 0.001800 NO RMS Displacement 0.023369 0.001200 NO Predicted change in Energy=-1.322906D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.063424 -0.278083 0.020626 2 6 0 0.015714 -0.096863 1.220349 3 6 0 1.277890 -0.063896 2.034677 4 6 0 2.495247 0.010504 1.348923 5 6 0 3.678084 0.053164 2.062773 6 6 0 3.686246 0.019193 3.453104 7 6 0 2.475768 -0.053297 4.132225 8 6 0 1.275792 -0.086639 3.431002 9 1 0 0.343926 -0.139284 3.977992 10 1 0 2.473136 -0.080456 5.215053 11 1 0 4.621675 0.051466 3.995298 12 35 0 5.345777 0.161174 1.121787 13 1 0 2.483773 0.028594 0.267905 14 6 0 -1.313077 0.087662 1.923562 15 1 0 -2.104365 0.098039 1.177331 16 1 0 -1.494454 -0.730560 2.625878 17 1 0 -1.331152 1.019283 2.494206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214270 0.000000 3 C 2.361611 1.502433 0.000000 4 C 2.785932 2.485184 1.399197 0.000000 5 C 4.164836 3.761002 2.403211 1.382210 0.000000 6 C 4.999512 4.297844 2.796251 2.417877 1.390770 7 C 4.772335 3.812189 2.415519 2.784102 2.395732 8 C 3.624521 2.544580 1.396512 2.414863 2.768141 9 H 3.969722 2.777430 2.157416 3.400386 3.849898 10 H 5.729558 4.690080 3.397598 3.867263 3.377369 11 H 6.056754 5.379332 3.877917 3.395095 2.150586 12 Br 5.413755 5.337215 4.175132 2.863531 1.917894 13 H 2.452201 2.648434 2.141073 1.081230 2.156045 14 C 2.376909 1.514677 2.597774 3.852207 4.993222 15 H 2.485708 2.129454 3.492981 4.603644 5.850020 16 H 3.069048 2.158169 2.912018 4.254116 5.261793 17 H 3.121954 2.163918 2.862087 4.119543 5.119762 6 7 8 9 10 6 C 0.000000 7 C 1.389863 0.000000 8 C 2.412878 1.390240 0.000000 9 H 3.386994 2.139142 1.081824 0.000000 10 H 2.141502 1.083171 2.148606 2.463192 0.000000 11 H 1.081685 2.152822 3.395944 4.282035 2.474152 12 Br 2.865177 4.164816 4.686007 5.767728 5.006524 13 H 3.404632 3.865196 3.387872 4.286242 4.948360 14 C 5.228520 4.387871 3.000833 2.649122 5.019719 15 H 6.222261 5.452698 4.066767 3.727486 6.106436 16 H 5.299631 4.300050 2.955862 2.357427 4.782074 17 H 5.205184 4.280908 2.982751 2.519877 4.804689 11 12 13 14 15 11 H 0.000000 12 Br 2.965371 0.000000 13 H 4.297045 2.989607 0.000000 14 C 6.286070 6.707353 4.142555 0.000000 15 H 7.292648 7.450616 4.677915 1.087706 0.000000 16 H 6.316162 7.060186 4.686431 1.093449 1.776754 17 H 6.214989 6.870317 4.526757 1.092647 1.783454 16 17 16 H 0.000000 17 H 1.762372 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0461799 0.4688968 0.3833311 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8190578197 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.72D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.005237 -0.033242 0.004275 Rot= 0.999993 0.000596 -0.000402 -0.003779 Ang= 0.44 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 Symmetry not 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) = -2958.54938094 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000135119 0.001363164 -0.000091242 2 6 -0.000219254 -0.002558581 0.000096647 3 6 0.000076324 0.002424568 0.000001835 4 6 -0.000114366 -0.001194210 -0.000083147 5 6 0.000076961 -0.000078799 0.000085426 6 6 0.000025881 0.000073399 -0.000054010 7 6 -0.000048041 0.000028378 -0.000009593 8 6 -0.000007526 -0.000155575 -0.000028200 9 1 -0.000068138 0.000073639 -0.000003040 10 1 0.000001623 -0.000023664 -0.000000098 11 1 -0.000001222 -0.000025423 0.000001831 12 35 0.000000108 0.000038091 -0.000008153 13 1 0.000034439 0.000007026 0.000013364 14 6 0.000108084 0.000012267 0.000028122 15 1 -0.000012481 -0.000003384 0.000007395 16 1 -0.000018820 0.000003280 -0.000006453 17 1 0.000031309 0.000015824 0.000049315 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558581 RMS 0.000558479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001173360 RMS 0.000209375 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-04 DEPred=-1.32D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0056D-01 4.0555D-01 Trust test= 1.02D+00 RLast= 1.35D-01 DXMaxT set to 4.06D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.01348 0.01983 0.02149 0.02197 Eigenvalues --- 0.02205 0.02219 0.02237 0.02269 0.02416 Eigenvalues --- 0.03037 0.06755 0.07187 0.12347 0.14912 Eigenvalues --- 0.15999 0.16001 0.16047 0.16127 0.16264 Eigenvalues --- 0.17417 0.22041 0.22537 0.23628 0.23678 Eigenvalues --- 0.24979 0.25215 0.28646 0.31026 0.33547 Eigenvalues --- 0.34212 0.34503 0.35099 0.35603 0.35788 Eigenvalues --- 0.35929 0.36880 0.38789 0.42816 0.43885 Eigenvalues --- 0.46647 0.47945 0.51296 0.973011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.76793430D-06 EMin= 1.72543493D-03 Quartic linear search produced a step of 0.03937. Iteration 1 RMS(Cart)= 0.00290458 RMS(Int)= 0.00000905 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000252 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29464 -0.00011 -0.00001 -0.00014 -0.00015 2.29449 R2 2.83919 -0.00004 -0.00002 -0.00002 -0.00004 2.83915 R3 2.86232 -0.00005 -0.00000 -0.00016 -0.00016 2.86216 R4 2.64410 -0.00007 -0.00001 -0.00019 -0.00020 2.64390 R5 2.63902 -0.00006 -0.00001 -0.00007 -0.00008 2.63895 R6 2.61200 0.00008 0.00000 0.00016 0.00016 2.61216 R7 2.04323 -0.00001 0.00000 -0.00003 -0.00003 2.04320 R8 2.62817 -0.00003 0.00000 -0.00002 -0.00002 2.62815 R9 3.62430 0.00001 -0.00000 -0.00001 -0.00001 3.62428 R10 2.62646 0.00005 0.00001 0.00003 0.00003 2.62649 R11 2.04409 -0.00000 -0.00000 -0.00000 -0.00000 2.04409 R12 2.62717 -0.00002 0.00000 -0.00002 -0.00002 2.62715 R13 2.04690 0.00000 0.00000 0.00001 0.00001 2.04691 R14 2.04435 0.00005 0.00000 0.00009 0.00009 2.04444 R15 2.05547 0.00000 0.00000 0.00001 0.00001 2.05548 R16 2.06632 -0.00000 0.00001 0.00009 0.00010 2.06642 R17 2.06480 0.00004 -0.00002 0.00001 -0.00001 2.06479 A1 2.10108 0.00006 -0.00006 0.00026 0.00020 2.10128 A2 2.10756 0.00018 0.00009 0.00055 0.00063 2.10819 A3 2.07451 -0.00023 0.00002 -0.00083 -0.00082 2.07369 A4 2.05605 0.00010 -0.00002 0.00043 0.00040 2.05646 A5 2.14161 -0.00017 0.00001 -0.00062 -0.00062 2.14099 A6 2.08543 0.00008 0.00004 0.00020 0.00024 2.08567 A7 2.08641 -0.00004 -0.00002 -0.00017 -0.00019 2.08622 A8 2.07335 0.00006 0.00002 0.00036 0.00038 2.07374 A9 2.12342 -0.00002 -0.00000 -0.00019 -0.00020 2.12322 A10 2.11830 -0.00001 -0.00000 0.00004 0.00003 2.11834 A11 2.08572 -0.00001 -0.00000 -0.00007 -0.00007 2.08565 A12 2.07916 0.00002 0.00000 0.00003 0.00003 2.07920 A13 2.07674 0.00000 0.00001 0.00002 0.00003 2.07677 A14 2.10069 0.00000 -0.00000 0.00002 0.00001 2.10070 A15 2.10576 -0.00000 -0.00000 -0.00004 -0.00004 2.10572 A16 2.10196 -0.00000 0.00000 -0.00006 -0.00005 2.10190 A17 2.08506 -0.00000 0.00000 -0.00001 -0.00001 2.08505 A18 2.09616 0.00000 -0.00000 0.00006 0.00006 2.09622 A19 2.09744 -0.00002 -0.00002 -0.00004 -0.00006 2.09738 A20 2.10324 -0.00003 0.00001 -0.00021 -0.00020 2.10304 A21 2.08247 0.00005 0.00001 0.00026 0.00027 2.08274 A22 1.89743 0.00003 0.00001 0.00020 0.00021 1.89763 A23 1.93109 0.00002 -0.00008 -0.00041 -0.00049 1.93061 A24 1.93997 -0.00003 0.00006 0.00032 0.00038 1.94036 A25 1.90405 -0.00002 -0.00009 -0.00046 -0.00056 1.90349 A26 1.91573 0.00002 0.00010 0.00043 0.00054 1.91626 A27 1.87531 -0.00001 -0.00000 -0.00009 -0.00010 1.87521 D1 0.20944 -0.00117 0.00000 0.00000 -0.00000 0.20944 D2 -2.94727 -0.00073 0.00115 0.00119 0.00233 -2.94494 D3 -2.94121 -0.00061 0.00174 -0.00091 0.00082 -2.94038 D4 0.18527 -0.00016 0.00288 0.00027 0.00315 0.18842 D5 -0.07068 0.00027 -0.00017 -0.00746 -0.00763 -0.07831 D6 2.01992 0.00028 -0.00033 -0.00816 -0.00848 2.01143 D7 -2.18116 0.00025 -0.00034 -0.00833 -0.00868 -2.18984 D8 3.08001 -0.00029 -0.00191 -0.00655 -0.00846 3.07155 D9 -1.11258 -0.00029 -0.00207 -0.00724 -0.00931 -1.12189 D10 0.96952 -0.00031 -0.00208 -0.00742 -0.00950 0.96002 D11 3.13301 0.00022 0.00056 0.00067 0.00122 3.13423 D12 -0.01339 0.00026 0.00055 0.00114 0.00169 -0.01170 D13 0.00603 -0.00021 -0.00055 -0.00047 -0.00102 0.00501 D14 -3.14037 -0.00017 -0.00055 -0.00000 -0.00056 -3.14092 D15 -3.14091 -0.00024 -0.00076 -0.00078 -0.00154 3.14073 D16 0.01036 -0.00030 -0.00063 -0.00251 -0.00314 0.00722 D17 -0.01468 0.00021 0.00040 0.00043 0.00083 -0.01386 D18 3.13660 0.00015 0.00053 -0.00131 -0.00077 3.13582 D19 0.00380 0.00008 0.00033 0.00019 0.00052 0.00432 D20 -3.13797 0.00009 0.00022 0.00153 0.00175 -3.13622 D21 -3.13285 0.00004 0.00033 -0.00030 0.00004 -3.13281 D22 0.00857 0.00005 0.00022 0.00104 0.00127 0.00983 D23 -0.00495 0.00005 0.00005 0.00014 0.00019 -0.00476 D24 3.13943 -0.00001 -0.00007 -0.00017 -0.00025 3.13919 D25 3.13682 0.00004 0.00016 -0.00119 -0.00103 3.13579 D26 -0.00198 -0.00002 0.00004 -0.00151 -0.00147 -0.00345 D27 -0.00380 -0.00005 -0.00021 -0.00019 -0.00039 -0.00420 D28 3.14129 -0.00008 -0.00023 -0.00033 -0.00056 3.14072 D29 3.13499 0.00002 -0.00008 0.00013 0.00005 3.13503 D30 -0.00311 -0.00001 -0.00011 -0.00002 -0.00012 -0.00323 D31 0.01363 -0.00008 -0.00002 -0.00010 -0.00012 0.01352 D32 -3.13753 -0.00002 -0.00015 0.00161 0.00146 -3.13607 D33 -3.13148 -0.00005 0.00000 0.00005 0.00005 -3.13143 D34 0.00054 0.00001 -0.00013 0.00176 0.00163 0.00217 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.013356 0.001800 NO RMS Displacement 0.002904 0.001200 NO Predicted change in Energy=-1.095523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.062930 -0.282199 0.020824 2 6 0 0.015642 -0.098645 1.220130 3 6 0 1.277960 -0.063533 2.034109 4 6 0 2.495327 0.010012 1.348490 5 6 0 3.678022 0.053080 2.062713 6 6 0 3.685825 0.019736 3.453051 7 6 0 2.475192 -0.052771 4.131928 8 6 0 1.275415 -0.086274 3.430392 9 1 0 0.343160 -0.137556 3.976943 10 1 0 2.472342 -0.079974 5.214759 11 1 0 4.621114 0.052090 3.995477 12 35 0 5.345811 0.162835 1.122112 13 1 0 2.484384 0.027592 0.267473 14 6 0 -1.312340 0.087902 1.924151 15 1 0 -2.103704 0.105106 1.178120 16 1 0 -1.497016 -0.733638 2.621797 17 1 0 -1.326659 1.016235 2.500219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214192 0.000000 3 C 2.361658 1.502412 0.000000 4 C 2.786510 2.485381 1.399094 0.000000 5 C 4.165407 3.761117 2.403064 1.382294 0.000000 6 C 4.999671 4.297697 2.796094 2.417965 1.390759 7 C 4.772087 3.811832 2.415435 2.784218 2.395758 8 C 3.624039 2.544099 1.396470 2.414906 2.768120 9 H 3.968668 2.776473 2.157298 3.400347 3.849925 10 H 5.729147 4.689647 3.397551 3.867384 3.377390 11 H 6.056951 5.379187 3.877759 3.395185 2.150581 12 Br 5.414769 5.337479 4.174972 2.863540 1.917888 13 H 2.453618 2.649184 2.141206 1.081215 2.155994 14 C 2.377182 1.514590 2.597052 3.851724 4.992407 15 H 2.486694 2.129532 3.492393 4.603168 5.849237 16 H 3.066316 2.157782 2.914604 4.255952 5.264269 17 H 3.124786 2.164107 2.857831 4.116618 5.115263 6 7 8 9 10 6 C 0.000000 7 C 1.389880 0.000000 8 C 2.412847 1.390230 0.000000 9 H 3.387125 2.139338 1.081872 0.000000 10 H 2.141518 1.083176 2.148637 2.463518 0.000000 11 H 1.081683 2.152812 3.395905 4.282196 2.474128 12 Br 2.865188 4.164845 4.685972 5.767739 5.006550 13 H 3.404618 3.865301 3.388012 4.286290 4.948470 14 C 5.227221 4.386282 2.999263 2.646785 5.017978 15 H 6.221033 5.451256 4.065440 3.725512 6.104827 16 H 5.302868 4.303779 2.959608 2.361775 4.786077 17 H 5.198644 4.273092 2.975153 2.510028 4.796124 11 12 13 14 15 11 H 0.000000 12 Br 2.965413 0.000000 13 H 4.297002 2.989392 0.000000 14 C 6.284709 6.706703 4.142865 0.000000 15 H 7.291330 7.449950 4.678231 1.087711 0.000000 16 H 6.319485 7.062366 4.687628 1.093501 1.776447 17 H 6.208170 6.866537 4.526215 1.092640 1.783789 16 17 16 H 0.000000 17 H 1.762345 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0465877 0.4688751 0.3833488 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8320534249 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.72D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000123 -0.003029 -0.000211 Rot= 1.000000 0.000166 0.000029 -0.000227 Ang= 0.03 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) = -2958.54938215 A.U. after 9 cycles NFock= 9 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000092896 0.001309839 -0.000158295 2 6 -0.000120564 -0.002339221 0.000207469 3 6 0.000017882 0.002162994 -0.000025788 4 6 -0.000010148 -0.001141230 -0.000041418 5 6 0.000040114 0.000012515 0.000057342 6 6 0.000025607 0.000009760 -0.000054391 7 6 -0.000052517 0.000002235 -0.000001295 8 6 0.000009480 -0.000006976 0.000015160 9 1 -0.000012100 0.000007737 0.000000465 10 1 0.000000720 -0.000005612 -0.000002871 11 1 0.000000579 -0.000009059 -0.000000004 12 35 0.000006162 0.000001695 -0.000006780 13 1 0.000008295 -0.000001055 0.000004458 14 6 0.000010831 -0.000010844 0.000009668 15 1 -0.000015839 0.000005622 0.000004412 16 1 -0.000001066 -0.000001278 -0.000007241 17 1 -0.000000333 0.000002878 -0.000000891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002339221 RMS 0.000510205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001125534 RMS 0.000195329 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.21D-06 DEPred=-1.10D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 6.8204D-01 6.7485D-02 Trust test= 1.11D+00 RLast= 2.25D-02 DXMaxT set to 4.06D-01 ITU= 1 1 0 Eigenvalues --- 0.00156 0.01350 0.01945 0.02149 0.02197 Eigenvalues --- 0.02204 0.02219 0.02239 0.02278 0.02493 Eigenvalues --- 0.03048 0.06758 0.07192 0.12301 0.14904 Eigenvalues --- 0.16000 0.16001 0.16045 0.16119 0.16186 Eigenvalues --- 0.17426 0.22051 0.22568 0.23643 0.23750 Eigenvalues --- 0.24988 0.25106 0.28269 0.31045 0.33796 Eigenvalues --- 0.34208 0.34547 0.35100 0.35604 0.35788 Eigenvalues --- 0.35931 0.37023 0.38578 0.42823 0.43788 Eigenvalues --- 0.46650 0.47926 0.50679 0.970581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.95569077D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21878 -0.21878 Iteration 1 RMS(Cart)= 0.00069311 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29449 -0.00004 -0.00003 -0.00001 -0.00005 2.29444 R2 2.83915 0.00002 -0.00001 0.00009 0.00008 2.83923 R3 2.86216 0.00001 -0.00004 0.00007 0.00003 2.86219 R4 2.64390 -0.00002 -0.00004 -0.00003 -0.00008 2.64383 R5 2.63895 -0.00001 -0.00002 0.00003 0.00001 2.63896 R6 2.61216 0.00004 0.00003 0.00007 0.00011 2.61226 R7 2.04320 -0.00000 -0.00001 -0.00001 -0.00001 2.04319 R8 2.62815 -0.00004 -0.00000 -0.00009 -0.00009 2.62806 R9 3.62428 0.00001 -0.00000 0.00005 0.00005 3.62434 R10 2.62649 0.00004 0.00001 0.00009 0.00010 2.62659 R11 2.04409 0.00000 -0.00000 0.00000 0.00000 2.04409 R12 2.62715 -0.00002 -0.00000 -0.00006 -0.00006 2.62709 R13 2.04691 -0.00000 0.00000 -0.00001 -0.00001 2.04690 R14 2.04444 0.00001 0.00002 0.00001 0.00003 2.04447 R15 2.05548 0.00001 0.00000 0.00003 0.00003 2.05550 R16 2.06642 -0.00000 0.00002 -0.00001 0.00002 2.06643 R17 2.06479 0.00000 -0.00000 -0.00002 -0.00002 2.06477 A1 2.10128 0.00000 0.00004 -0.00003 0.00001 2.10129 A2 2.10819 0.00002 0.00014 -0.00008 0.00006 2.10824 A3 2.07369 -0.00002 -0.00018 0.00011 -0.00007 2.07362 A4 2.05646 0.00001 0.00009 -0.00002 0.00007 2.05652 A5 2.14099 -0.00002 -0.00013 0.00002 -0.00012 2.14087 A6 2.08567 0.00002 0.00005 0.00000 0.00005 2.08572 A7 2.08622 -0.00000 -0.00004 0.00004 -0.00000 2.08622 A8 2.07374 0.00001 0.00008 0.00002 0.00010 2.07384 A9 2.12322 -0.00001 -0.00004 -0.00006 -0.00010 2.12312 A10 2.11834 -0.00001 0.00001 -0.00005 -0.00004 2.11830 A11 2.08565 0.00000 -0.00001 -0.00000 -0.00002 2.08563 A12 2.07920 0.00001 0.00001 0.00005 0.00005 2.07925 A13 2.07677 0.00000 0.00001 0.00001 0.00001 2.07678 A14 2.10070 -0.00000 0.00000 -0.00001 -0.00000 2.10069 A15 2.10572 -0.00000 -0.00001 0.00000 -0.00001 2.10571 A16 2.10190 0.00001 -0.00001 0.00003 0.00002 2.10192 A17 2.08505 -0.00000 -0.00000 -0.00002 -0.00002 2.08503 A18 2.09622 -0.00000 0.00001 -0.00001 0.00000 2.09623 A19 2.09738 -0.00001 -0.00001 -0.00004 -0.00005 2.09733 A20 2.10304 0.00000 -0.00004 0.00001 -0.00004 2.10300 A21 2.08274 0.00001 0.00006 0.00003 0.00009 2.08282 A22 1.89763 0.00002 0.00005 0.00009 0.00013 1.89777 A23 1.93061 -0.00000 -0.00011 -0.00011 -0.00021 1.93040 A24 1.94036 -0.00000 0.00008 0.00009 0.00017 1.94053 A25 1.90349 -0.00001 -0.00012 -0.00002 -0.00015 1.90335 A26 1.91626 -0.00001 0.00012 -0.00011 0.00001 1.91628 A27 1.87521 0.00000 -0.00002 0.00005 0.00003 1.87525 D1 0.20944 -0.00113 -0.00000 0.00000 -0.00000 0.20944 D2 -2.94494 -0.00071 0.00051 -0.00021 0.00030 -2.94464 D3 -2.94038 -0.00061 0.00018 -0.00041 -0.00023 -2.94061 D4 0.18842 -0.00019 0.00069 -0.00061 0.00008 0.18850 D5 -0.07831 0.00026 -0.00167 -0.00032 -0.00199 -0.08030 D6 2.01143 0.00026 -0.00186 -0.00036 -0.00221 2.00922 D7 -2.18984 0.00026 -0.00190 -0.00030 -0.00220 -2.19204 D8 3.07155 -0.00026 -0.00185 0.00009 -0.00176 3.06979 D9 -1.12189 -0.00026 -0.00204 0.00005 -0.00199 -1.12388 D10 0.96002 -0.00026 -0.00208 0.00011 -0.00197 0.95804 D11 3.13423 0.00021 0.00027 -0.00014 0.00013 3.13437 D12 -0.01170 0.00024 0.00037 -0.00017 0.00020 -0.01149 D13 0.00501 -0.00019 -0.00022 0.00006 -0.00016 0.00485 D14 -3.14092 -0.00016 -0.00012 0.00003 -0.00009 -3.14101 D15 3.14073 -0.00023 -0.00034 -0.00006 -0.00040 3.14033 D16 0.00722 -0.00025 -0.00069 0.00028 -0.00040 0.00682 D17 -0.01386 0.00019 0.00018 -0.00027 -0.00009 -0.01395 D18 3.13582 0.00017 -0.00017 0.00007 -0.00009 3.13573 D19 0.00432 0.00008 0.00011 0.00022 0.00033 0.00465 D20 -3.13622 0.00005 0.00038 -0.00028 0.00010 -3.13612 D21 -3.13281 0.00005 0.00001 0.00025 0.00025 -3.13256 D22 0.00983 0.00002 0.00028 -0.00025 0.00003 0.00986 D23 -0.00476 0.00004 0.00004 -0.00028 -0.00024 -0.00500 D24 3.13919 -0.00002 -0.00005 -0.00036 -0.00042 3.13877 D25 3.13579 0.00006 -0.00023 0.00021 -0.00001 3.13577 D26 -0.00345 0.00001 -0.00032 0.00013 -0.00019 -0.00364 D27 -0.00420 -0.00004 -0.00009 0.00007 -0.00001 -0.00421 D28 3.14072 -0.00007 -0.00012 0.00000 -0.00012 3.14060 D29 3.13503 0.00002 0.00001 0.00015 0.00016 3.13519 D30 -0.00323 -0.00001 -0.00003 0.00008 0.00005 -0.00318 D31 0.01352 -0.00007 -0.00003 0.00020 0.00018 0.01369 D32 -3.13607 -0.00005 0.00032 -0.00014 0.00018 -3.13589 D33 -3.13143 -0.00005 0.00001 0.00027 0.00028 -3.13114 D34 0.00217 -0.00002 0.00036 -0.00007 0.00029 0.00246 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002900 0.001800 NO RMS Displacement 0.000693 0.001200 YES Predicted change in Energy=-4.751884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.062865 -0.282786 0.020885 2 6 0 0.015633 -0.098750 1.220093 3 6 0 1.278012 -0.063296 2.034039 4 6 0 2.495366 0.009975 1.348452 5 6 0 3.678091 0.053180 2.062725 6 6 0 3.685817 0.019848 3.453015 7 6 0 2.475101 -0.052495 4.131872 8 6 0 1.275361 -0.085829 3.430332 9 1 0 0.343024 -0.136813 3.976798 10 1 0 2.472236 -0.079801 5.214696 11 1 0 4.621093 0.051920 3.995481 12 35 0 5.345915 0.162732 1.122106 13 1 0 2.484561 0.027316 0.267437 14 6 0 -1.312308 0.087792 1.924229 15 1 0 -2.103689 0.106562 1.178234 16 1 0 -1.497536 -0.734768 2.620540 17 1 0 -1.326138 1.015214 2.501754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214167 0.000000 3 C 2.361683 1.502453 0.000000 4 C 2.786611 2.485432 1.399053 0.000000 5 C 4.165554 3.761212 2.403075 1.382350 0.000000 6 C 4.999688 4.297704 2.796056 2.417944 1.390710 7 C 4.772015 3.811768 2.415376 2.784194 2.395771 8 C 3.623985 2.544059 1.396477 2.414914 2.768173 9 H 3.968507 2.776338 2.157294 3.400341 3.849992 10 H 5.729044 4.689575 3.397502 3.867355 3.377379 11 H 6.056970 5.379195 3.877721 3.395178 2.150535 12 Br 5.414959 5.337591 4.174990 2.863598 1.917916 13 H 2.453887 2.649350 2.141228 1.081209 2.155979 14 C 2.377215 1.514606 2.597045 3.851747 4.992440 15 H 2.486968 2.129655 3.492443 4.603218 5.849287 16 H 3.065509 2.157649 2.915222 4.256302 5.264896 17 H 3.125516 2.164236 2.857190 4.116370 5.114740 6 7 8 9 10 6 C 0.000000 7 C 1.389933 0.000000 8 C 2.412878 1.390196 0.000000 9 H 3.387205 2.139371 1.081885 0.000000 10 H 2.141548 1.083172 2.148605 2.463572 0.000000 11 H 1.081684 2.152855 3.395923 4.282270 2.474150 12 Br 2.865218 4.164923 4.686053 5.767834 5.006610 13 H 3.404553 3.865271 3.388048 4.286313 4.948434 14 C 5.227146 4.386095 2.999086 2.646433 5.017772 15 H 6.220975 5.451109 4.065334 3.725265 6.104658 16 H 5.303735 4.304818 2.960716 2.363186 4.787246 17 H 5.197629 4.271616 2.973609 2.507793 4.794451 11 12 13 14 15 11 H 0.000000 12 Br 2.965456 0.000000 13 H 4.296940 2.989338 0.000000 14 C 6.284633 6.706783 4.143046 0.000000 15 H 7.291266 7.450027 4.678448 1.087725 0.000000 16 H 6.320361 7.062834 4.687746 1.093509 1.776373 17 H 6.207150 6.866327 4.526538 1.092629 1.783799 16 17 16 H 0.000000 17 H 1.762363 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0466760 0.4688547 0.3833387 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8272055931 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.72D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000083 -0.000563 -0.000040 Rot= 1.000000 0.000067 0.000003 -0.000004 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) = -2958.54938220 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000090925 0.001310834 -0.000185659 2 6 -0.000109682 -0.002333114 0.000240878 3 6 -0.000022219 0.002146152 -0.000034556 4 6 0.000037796 -0.001120854 -0.000033549 5 6 0.000010458 -0.000005177 0.000017184 6 6 0.000007083 0.000001668 -0.000017307 7 6 -0.000015801 0.000001830 0.000000652 8 6 0.000005521 -0.000002280 0.000006577 9 1 0.000000978 0.000000707 0.000000358 10 1 0.000002185 0.000000847 0.000000485 11 1 -0.000001414 -0.000000327 0.000003187 12 35 -0.000004369 0.000001533 0.000000759 13 1 -0.000001521 -0.000000753 -0.000000322 14 6 0.000001402 -0.000003515 0.000004556 15 1 -0.000001224 0.000001811 0.000000931 16 1 0.000001160 -0.000001191 -0.000001386 17 1 -0.000001277 0.000001831 -0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.002333114 RMS 0.000507633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001122659 RMS 0.000194501 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.88D-08 DEPred=-4.75D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.12D-03 DXMaxT set to 4.06D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00163 0.01343 0.01900 0.02148 0.02198 Eigenvalues --- 0.02204 0.02218 0.02240 0.02336 0.02499 Eigenvalues --- 0.03011 0.06752 0.07191 0.12363 0.14965 Eigenvalues --- 0.15809 0.16005 0.16007 0.16140 0.16159 Eigenvalues --- 0.17514 0.22053 0.22579 0.23605 0.23834 Eigenvalues --- 0.24812 0.25170 0.28016 0.31056 0.33787 Eigenvalues --- 0.34201 0.34550 0.35064 0.35605 0.35788 Eigenvalues --- 0.35910 0.37078 0.37191 0.42846 0.43809 Eigenvalues --- 0.46652 0.47936 0.50009 0.962991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-5.36437088D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97547 0.02834 -0.00381 Iteration 1 RMS(Cart)= 0.00003041 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29444 -0.00001 0.00000 -0.00001 -0.00001 2.29443 R2 2.83923 0.00001 -0.00000 0.00003 0.00003 2.83925 R3 2.86219 0.00000 -0.00000 0.00001 0.00000 2.86219 R4 2.64383 -0.00001 0.00000 -0.00003 -0.00003 2.64380 R5 2.63896 0.00000 -0.00000 0.00001 0.00001 2.63897 R6 2.61226 0.00001 -0.00000 0.00002 0.00002 2.61229 R7 2.04319 0.00000 0.00000 0.00000 0.00000 2.04319 R8 2.62806 -0.00001 0.00000 -0.00003 -0.00003 2.62803 R9 3.62434 -0.00000 -0.00000 -0.00002 -0.00002 3.62431 R10 2.62659 0.00001 -0.00000 0.00002 0.00002 2.62661 R11 2.04409 0.00000 -0.00000 0.00000 0.00000 2.04409 R12 2.62709 -0.00001 0.00000 -0.00002 -0.00002 2.62707 R13 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R14 2.04447 -0.00000 -0.00000 -0.00000 -0.00000 2.04447 R15 2.05550 0.00000 -0.00000 0.00000 0.00000 2.05550 R16 2.06643 -0.00000 0.00000 -0.00000 -0.00000 2.06643 R17 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 A1 2.10129 -0.00000 0.00000 0.00001 0.00001 2.10130 A2 2.10824 0.00001 0.00000 0.00001 0.00002 2.10826 A3 2.07362 -0.00000 -0.00000 -0.00002 -0.00002 2.07359 A4 2.05652 -0.00000 -0.00000 -0.00002 -0.00002 2.05651 A5 2.14087 0.00000 0.00000 0.00001 0.00001 2.14088 A6 2.08572 0.00001 -0.00000 0.00001 0.00001 2.08573 A7 2.08622 -0.00000 -0.00000 -0.00000 -0.00000 2.08621 A8 2.07384 -0.00000 -0.00000 -0.00000 -0.00000 2.07384 A9 2.12312 0.00000 0.00000 0.00000 0.00001 2.12313 A10 2.11830 -0.00000 0.00000 -0.00000 0.00000 2.11830 A11 2.08563 -0.00000 0.00000 -0.00002 -0.00002 2.08562 A12 2.07925 0.00000 -0.00000 0.00002 0.00002 2.07927 A13 2.07678 0.00000 -0.00000 0.00000 0.00000 2.07678 A14 2.10069 0.00000 0.00000 0.00002 0.00002 2.10071 A15 2.10571 -0.00000 0.00000 -0.00002 -0.00002 2.10569 A16 2.10192 0.00000 -0.00000 0.00000 0.00000 2.10192 A17 2.08503 -0.00000 0.00000 -0.00002 -0.00002 2.08501 A18 2.09623 0.00000 0.00000 0.00002 0.00002 2.09624 A19 2.09733 -0.00000 0.00000 -0.00001 -0.00000 2.09733 A20 2.10300 0.00000 0.00000 0.00001 0.00001 2.10301 A21 2.08282 -0.00000 -0.00000 0.00000 -0.00000 2.08282 A22 1.89777 0.00000 -0.00000 0.00002 0.00002 1.89778 A23 1.93040 -0.00000 0.00000 -0.00001 -0.00001 1.93038 A24 1.94053 -0.00000 -0.00000 0.00000 -0.00000 1.94053 A25 1.90335 0.00000 0.00000 0.00000 0.00000 1.90335 A26 1.91628 -0.00000 0.00000 -0.00003 -0.00003 1.91625 A27 1.87525 0.00000 -0.00000 0.00002 0.00002 1.87527 D1 0.20944 -0.00112 0.00000 0.00000 -0.00000 0.20944 D2 -2.94464 -0.00071 0.00000 -0.00002 -0.00002 -2.94465 D3 -2.94061 -0.00060 0.00001 -0.00005 -0.00005 -2.94065 D4 0.18850 -0.00019 0.00001 -0.00007 -0.00006 0.18844 D5 -0.08030 0.00026 0.00002 -0.00003 -0.00001 -0.08031 D6 2.00922 0.00026 0.00002 -0.00003 -0.00001 2.00921 D7 -2.19204 0.00026 0.00002 -0.00001 0.00001 -2.19203 D8 3.06979 -0.00026 0.00001 0.00002 0.00003 3.06982 D9 -1.12388 -0.00026 0.00001 0.00002 0.00004 -1.12384 D10 0.95804 -0.00026 0.00001 0.00004 0.00006 0.95810 D11 3.13437 0.00021 0.00000 0.00001 0.00001 3.13437 D12 -0.01149 0.00023 0.00000 -0.00001 -0.00001 -0.01150 D13 0.00485 -0.00019 0.00000 0.00003 0.00003 0.00487 D14 -3.14101 -0.00016 0.00000 0.00001 0.00001 -3.14100 D15 3.14033 -0.00022 0.00000 0.00003 0.00003 3.14036 D16 0.00682 -0.00025 -0.00000 -0.00001 -0.00002 0.00680 D17 -0.01395 0.00019 0.00001 0.00001 0.00001 -0.01393 D18 3.13573 0.00017 -0.00000 -0.00004 -0.00004 3.13569 D19 0.00465 0.00007 -0.00001 -0.00004 -0.00004 0.00461 D20 -3.13612 0.00005 0.00000 0.00005 0.00005 -3.13607 D21 -3.13256 0.00005 -0.00001 -0.00002 -0.00003 -3.13258 D22 0.00986 0.00002 0.00000 0.00006 0.00007 0.00993 D23 -0.00500 0.00004 0.00001 0.00001 0.00002 -0.00499 D24 3.13877 -0.00001 0.00001 0.00001 0.00002 3.13880 D25 3.13577 0.00006 -0.00000 -0.00007 -0.00008 3.13570 D26 -0.00364 0.00001 -0.00000 -0.00007 -0.00007 -0.00371 D27 -0.00421 -0.00004 -0.00000 0.00002 0.00002 -0.00419 D28 3.14060 -0.00006 0.00000 0.00001 0.00001 3.14061 D29 3.13519 0.00001 -0.00000 0.00002 0.00002 3.13521 D30 -0.00318 -0.00001 -0.00000 0.00000 0.00000 -0.00318 D31 0.01369 -0.00008 -0.00000 -0.00003 -0.00004 0.01365 D32 -3.13589 -0.00005 0.00000 0.00001 0.00001 -3.13588 D33 -3.13114 -0.00005 -0.00001 -0.00002 -0.00002 -3.13117 D34 0.00246 -0.00003 -0.00000 0.00003 0.00003 0.00249 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-4.022558D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3991 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3965 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3823 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0926 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3952 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7935 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.8095 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8302 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.663 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.503 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5316 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.8222 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.6457 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3696 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4981 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1323 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9909 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3608 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6482 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4314 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4635 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1049 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1683 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4931 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.337 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.734 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.6035 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.1841 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.0537 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.7946 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4437 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 12.0001 -DE/DX = -0.0011 ! ! D2 D(1,2,3,8) -168.7152 -DE/DX = -0.0007 ! ! D3 D(14,2,3,4) -168.4844 -DE/DX = -0.0006 ! ! D4 D(14,2,3,8) 10.8003 -DE/DX = -0.0002 ! ! D5 D(1,2,14,15) -4.6007 -DE/DX = 0.0003 ! ! D6 D(1,2,14,16) 115.12 -DE/DX = 0.0003 ! ! D7 D(1,2,14,17) -125.5946 -DE/DX = 0.0003 ! ! D8 D(3,2,14,15) 175.8858 -DE/DX = -0.0003 ! ! D9 D(3,2,14,16) -64.3935 -DE/DX = -0.0003 ! ! D10 D(3,2,14,17) 54.8919 -DE/DX = -0.0003 ! ! D11 D(2,3,4,5) 179.5859 -DE/DX = 0.0002 ! ! D12 D(2,3,4,13) -0.6584 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) 0.2777 -DE/DX = -0.0002 ! ! D14 D(8,3,4,13) -179.9666 -DE/DX = -0.0002 ! ! D15 D(2,3,8,7) 179.9277 -DE/DX = -0.0002 ! ! D16 D(2,3,8,9) 0.3907 -DE/DX = -0.0002 ! ! D17 D(4,3,8,7) -0.799 -DE/DX = 0.0002 ! ! D18 D(4,3,8,9) 179.664 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) 0.2663 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -179.6867 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.4822 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.5647 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.2866 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8384 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.6666 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.2084 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.2412 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9433 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.6334 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1821 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.7845 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) -179.6732 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.4012 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.1411 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01373080 RMS(Int)= 0.00897410 Iteration 2 RMS(Cart)= 0.00021275 RMS(Int)= 0.00897299 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00897299 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897299 Iteration 1 RMS(Cart)= 0.00786509 RMS(Int)= 0.00513798 Iteration 2 RMS(Cart)= 0.00450476 RMS(Int)= 0.00573205 Iteration 3 RMS(Cart)= 0.00257918 RMS(Int)= 0.00650926 Iteration 4 RMS(Cart)= 0.00147642 RMS(Int)= 0.00705146 Iteration 5 RMS(Cart)= 0.00084506 RMS(Int)= 0.00738621 Iteration 6 RMS(Cart)= 0.00048366 RMS(Int)= 0.00758465 Iteration 7 RMS(Cart)= 0.00027681 RMS(Int)= 0.00770028 Iteration 8 RMS(Cart)= 0.00015842 RMS(Int)= 0.00776709 Iteration 9 RMS(Cart)= 0.00009067 RMS(Int)= 0.00780553 Iteration 10 RMS(Cart)= 0.00005189 RMS(Int)= 0.00782759 Iteration 11 RMS(Cart)= 0.00002970 RMS(Int)= 0.00784024 Iteration 12 RMS(Cart)= 0.00001699 RMS(Int)= 0.00784749 Iteration 13 RMS(Cart)= 0.00000973 RMS(Int)= 0.00785164 Iteration 14 RMS(Cart)= 0.00000557 RMS(Int)= 0.00785401 Iteration 15 RMS(Cart)= 0.00000319 RMS(Int)= 0.00785537 Iteration 16 RMS(Cart)= 0.00000182 RMS(Int)= 0.00785615 Iteration 17 RMS(Cart)= 0.00000104 RMS(Int)= 0.00785660 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00785685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.051767 -0.364637 0.032448 2 6 0 0.015204 -0.111701 1.219595 3 6 0 1.278214 -0.091877 2.033135 4 6 0 2.494204 0.013263 1.349020 5 6 0 3.676315 0.066472 2.063642 6 6 0 3.684773 0.020480 3.453441 7 6 0 2.474994 -0.070622 4.131538 8 6 0 1.275841 -0.114236 3.429555 9 1 0 0.343966 -0.175056 3.975808 10 1 0 2.472211 -0.102194 5.214247 11 1 0 4.619491 0.061718 3.996256 12 35 0 5.342033 0.211851 1.124110 13 1 0 2.482999 0.044431 0.268310 14 6 0 -1.307902 0.114663 1.921258 15 1 0 -2.101983 0.114829 1.177877 16 1 0 -1.499143 -0.680031 2.647758 17 1 0 -1.309576 1.062647 2.464691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214344 0.000000 3 C 2.362482 1.502476 0.000000 4 C 2.800298 2.485519 1.399178 0.000000 5 C 4.177194 3.761368 2.403517 1.382354 0.000000 6 C 5.005021 4.298055 2.796680 2.417869 1.390586 7 C 4.770850 3.812042 2.415787 2.783848 2.395446 8 C 3.619585 2.544236 1.396601 2.414392 2.767788 9 H 3.958714 2.776475 2.157248 3.399853 3.849580 10 H 5.725249 4.689800 3.397825 3.867014 3.377074 11 H 6.062810 5.379534 3.878346 3.395152 2.150489 12 Br 5.432401 5.337500 4.175309 2.863591 1.917935 13 H 2.476663 2.649402 2.141189 1.081217 2.155853 14 C 2.376138 1.514656 2.596762 3.846264 4.986483 15 H 2.486069 2.129680 3.492839 4.600494 5.845994 16 H 3.056901 2.157753 2.904720 4.256078 5.261542 17 H 3.131485 2.164347 2.866325 4.100569 5.100226 6 7 8 9 10 6 C 0.000000 7 C 1.389849 0.000000 8 C 2.412814 1.390198 0.000000 9 H 3.387048 2.139261 1.081889 0.000000 10 H 2.141447 1.083173 2.148622 2.463426 0.000000 11 H 1.081688 2.152832 3.395896 4.282125 2.474102 12 Br 2.865121 4.164652 4.685651 5.767370 5.006369 13 H 3.404393 3.864948 3.387605 4.285928 4.948122 14 C 5.223338 4.385199 3.000514 2.652128 5.017974 15 H 6.218813 5.450433 4.065983 3.727616 6.104313 16 H 5.292714 4.285644 2.938004 2.327180 4.763656 17 H 5.196850 4.287848 3.000066 2.559216 4.818592 11 12 13 14 15 11 H 0.000000 12 Br 2.965440 0.000000 13 H 4.296799 2.989063 0.000000 14 C 6.280320 6.698248 4.136194 0.000000 15 H 7.288642 7.444843 4.674862 1.087741 0.000000 16 H 6.309226 7.065313 4.695112 1.093578 1.776448 17 H 6.204948 6.838487 4.499386 1.092701 1.783860 16 17 16 H 0.000000 17 H 1.762491 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0436843 0.4682922 0.3835271 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7226516109 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.78D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.004111 -0.035965 0.003999 Rot= 0.999985 -0.000656 -0.000149 -0.005425 Ang= -0.63 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) = -2958.54890039 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000941296 0.003896476 -0.000536736 2 6 -0.001187410 -0.009861052 0.001346607 3 6 0.000233796 0.007248498 -0.000169007 4 6 -0.000272291 -0.002415467 -0.000303742 5 6 0.000178393 -0.000103735 0.000051642 6 6 0.000080693 0.000175059 -0.000075814 7 6 -0.000109381 -0.000200027 -0.000070589 8 6 -0.000125589 -0.000593068 0.000036921 9 1 0.000024681 -0.000062697 0.000012237 10 1 -0.000020734 -0.000049007 -0.000004704 11 1 -0.000003707 -0.000019035 -0.000010804 12 35 -0.000024332 0.000043243 -0.000010333 13 1 0.000102530 -0.000090167 -0.000056350 14 6 0.000167340 0.002074450 -0.000183304 15 1 -0.000014261 -0.000004988 0.000011443 16 1 0.000244038 -0.000012385 -0.000254599 17 1 -0.000215064 -0.000026097 0.000217130 ------------------------------------------------------------------- Cartesian Forces: Max 0.009861052 RMS 0.001881673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818577 RMS 0.000574339 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.01343 0.01900 0.02148 0.02198 Eigenvalues --- 0.02204 0.02219 0.02240 0.02336 0.02501 Eigenvalues --- 0.03020 0.06752 0.07191 0.12361 0.14966 Eigenvalues --- 0.15809 0.16005 0.16007 0.16140 0.16159 Eigenvalues --- 0.17514 0.22047 0.22571 0.23596 0.23833 Eigenvalues --- 0.24802 0.25136 0.28000 0.31056 0.33787 Eigenvalues --- 0.34201 0.34550 0.35064 0.35605 0.35788 Eigenvalues --- 0.35910 0.37076 0.37191 0.42844 0.43807 Eigenvalues --- 0.46652 0.47935 0.50007 0.962991000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66352527D-04 EMin= 1.62886145D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02408246 RMS(Int)= 0.00032411 Iteration 2 RMS(Cart)= 0.00075933 RMS(Int)= 0.00006411 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00006411 Iteration 1 RMS(Cart)= 0.00000589 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00000487 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000527 Iteration 5 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29478 -0.00026 0.00000 -0.00066 -0.00066 2.29412 R2 2.83927 -0.00022 0.00000 -0.00012 -0.00012 2.83915 R3 2.86228 0.00005 0.00000 -0.00007 -0.00007 2.86222 R4 2.64406 -0.00010 0.00000 -0.00079 -0.00078 2.64328 R5 2.63919 -0.00008 0.00000 -0.00025 -0.00023 2.63896 R6 2.61227 0.00008 0.00000 0.00067 0.00066 2.61293 R7 2.04320 0.00005 0.00000 0.00007 0.00007 2.04327 R8 2.62783 -0.00002 0.00000 -0.00040 -0.00041 2.62741 R9 3.62437 -0.00001 0.00000 -0.00031 -0.00031 3.62406 R10 2.62643 0.00017 0.00000 0.00061 0.00060 2.62703 R11 2.04409 -0.00001 0.00000 -0.00002 -0.00002 2.04407 R12 2.62709 -0.00006 0.00000 -0.00034 -0.00033 2.62676 R13 2.04690 -0.00000 0.00000 0.00001 0.00001 2.04691 R14 2.04447 -0.00001 0.00000 0.00009 0.00009 2.04456 R15 2.05553 0.00000 0.00000 0.00011 0.00011 2.05564 R16 2.06656 -0.00020 0.00000 0.00007 0.00007 2.06663 R17 2.06491 0.00009 0.00000 -0.00041 -0.00041 2.06450 A1 2.10224 -0.00072 0.00000 -0.00132 -0.00161 2.10063 A2 2.10634 0.00064 0.00000 0.00370 0.00341 2.10974 A3 2.07317 0.00021 0.00000 -0.00014 -0.00043 2.07274 A4 2.05647 -0.00037 0.00000 -0.00059 -0.00074 2.05574 A5 2.14094 0.00017 0.00000 0.00032 0.00017 2.14111 A6 2.08467 0.00025 0.00000 0.00159 0.00149 2.08617 A7 2.08669 -0.00007 0.00000 -0.00068 -0.00067 2.08602 A8 2.07359 0.00014 0.00000 0.00119 0.00118 2.07477 A9 2.12289 -0.00006 0.00000 -0.00051 -0.00052 2.12237 A10 2.11834 -0.00007 0.00000 -0.00013 -0.00014 2.11821 A11 2.08560 -0.00000 0.00000 -0.00031 -0.00031 2.08529 A12 2.07924 0.00007 0.00000 0.00044 0.00045 2.07968 A13 2.07658 0.00002 0.00000 0.00021 0.00019 2.07677 A14 2.10080 -0.00002 0.00000 0.00011 0.00012 2.10092 A15 2.10579 -0.00000 0.00000 -0.00030 -0.00030 2.10549 A16 2.10193 0.00005 0.00000 0.00018 0.00018 2.10212 A17 2.08499 -0.00000 0.00000 -0.00022 -0.00022 2.08477 A18 2.09625 -0.00005 0.00000 0.00004 0.00004 2.09629 A19 2.09777 -0.00017 0.00000 -0.00090 -0.00088 2.09689 A20 2.10274 0.00011 0.00000 0.00025 0.00024 2.10298 A21 2.08264 0.00006 0.00000 0.00064 0.00063 2.08326 A22 1.89772 0.00003 0.00000 0.00098 0.00097 1.89870 A23 1.93041 -0.00054 0.00000 -0.00209 -0.00209 1.92832 A24 1.94055 0.00051 0.00000 0.00115 0.00115 1.94169 A25 1.90336 0.00009 0.00000 -0.00250 -0.00250 1.90085 A26 1.91626 -0.00009 0.00000 0.00239 0.00239 1.91865 A27 1.87527 -0.00001 0.00000 0.00001 0.00001 1.87528 D1 0.31416 -0.00282 0.00000 0.00000 0.00001 0.31416 D2 -2.87804 -0.00159 0.00000 0.03053 0.03054 -2.84751 D3 -2.88477 -0.00035 0.00000 0.04455 0.04450 -2.84027 D4 0.20622 0.00088 0.00000 0.07509 0.07503 0.28125 D5 -0.10478 0.00130 0.00000 -0.00549 -0.00545 -0.11023 D6 1.98473 0.00111 0.00000 -0.00921 -0.00918 1.97555 D7 -2.21649 0.00107 0.00000 -0.00982 -0.00979 -2.22627 D8 3.09428 -0.00113 0.00000 -0.04998 -0.05002 3.04427 D9 -1.09939 -0.00133 0.00000 -0.05370 -0.05374 -1.15313 D10 0.98258 -0.00136 0.00000 -0.05431 -0.05435 0.92823 D11 3.11513 0.00061 0.00000 0.01477 0.01478 3.12991 D12 -0.03327 0.00067 0.00000 0.01507 0.01508 -0.01819 D13 0.02246 -0.00057 0.00000 -0.01471 -0.01472 0.00774 D14 -3.12594 -0.00051 0.00000 -0.01441 -0.01442 -3.14036 D15 -3.12190 -0.00071 0.00000 -0.01990 -0.01992 3.14136 D16 0.02990 -0.00069 0.00000 -0.01860 -0.01861 0.01128 D17 -0.03170 0.00052 0.00000 0.01104 0.01106 -0.02065 D18 3.12010 0.00054 0.00000 0.01235 0.01237 3.13246 D19 -0.00236 0.00025 0.00000 0.00861 0.00861 0.00625 D20 -3.14083 0.00019 0.00000 0.00744 0.00744 -3.13340 D21 -3.13694 0.00019 0.00000 0.00829 0.00829 -3.12865 D22 0.00777 0.00013 0.00000 0.00712 0.00712 0.01488 D23 -0.00866 0.00014 0.00000 0.00139 0.00139 -0.00727 D24 3.13990 -0.00006 0.00000 -0.00232 -0.00232 3.13758 D25 3.12983 0.00020 0.00000 0.00255 0.00255 3.13238 D26 -0.00479 -0.00001 0.00000 -0.00115 -0.00116 -0.00595 D27 -0.00062 -0.00020 0.00000 -0.00518 -0.00518 -0.00580 D28 -3.13653 -0.00024 0.00000 -0.00631 -0.00631 3.14035 D29 3.13399 0.00001 0.00000 -0.00146 -0.00146 3.13252 D30 -0.00192 -0.00004 0.00000 -0.00259 -0.00259 -0.00451 D31 0.02085 -0.00013 0.00000 -0.00108 -0.00108 0.01977 D32 -3.13084 -0.00016 0.00000 -0.00238 -0.00238 -3.13322 D33 -3.12646 -0.00009 0.00000 0.00005 0.00005 -3.12641 D34 0.00504 -0.00011 0.00000 -0.00125 -0.00125 0.00379 Item Value Threshold Converged? Maximum Force 0.001355 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.101874 0.001800 NO RMS Displacement 0.024130 0.001200 NO Predicted change in Energy=-1.359824D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.054654 -0.418547 0.044302 2 6 0 0.013472 -0.146211 1.226641 3 6 0 1.276600 -0.095189 2.038521 4 6 0 2.489657 0.015391 1.350914 5 6 0 3.673123 0.079328 2.063090 6 6 0 3.685252 0.028625 3.452480 7 6 0 2.478080 -0.080010 4.133286 8 6 0 1.277479 -0.130048 3.434564 9 1 0 0.347652 -0.206790 3.982393 10 1 0 2.478967 -0.121275 5.215677 11 1 0 4.620773 0.076233 3.993370 12 35 0 5.334563 0.244557 1.119610 13 1 0 2.476602 0.042597 0.270080 14 6 0 -1.306896 0.131258 1.914908 15 1 0 -2.095349 0.150065 1.165715 16 1 0 -1.530077 -0.652016 2.644744 17 1 0 -1.281147 1.082031 2.452392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213997 0.000000 3 C 2.361064 1.502414 0.000000 4 C 2.797281 2.484563 1.398764 0.000000 5 C 4.173332 3.760793 2.402994 1.382705 0.000000 6 C 4.999688 4.297313 2.795749 2.417892 1.390368 7 C 4.765227 3.811465 2.414917 2.784031 2.395669 8 C 3.615579 2.544189 1.396478 2.414980 2.768374 9 H 3.954649 2.776602 2.157322 3.400329 3.850240 10 H 5.719160 4.689531 3.397158 3.867194 3.377138 11 H 6.057177 5.378800 3.877410 3.395280 2.150356 12 Br 5.428944 5.336494 4.174552 2.863478 1.917768 13 H 2.475775 2.649088 2.141582 1.081255 2.155897 14 C 2.378081 1.514619 2.596346 3.839965 4.982494 15 H 2.490662 2.130403 3.491702 4.590721 5.838284 16 H 3.054207 2.156246 2.924893 4.275242 5.286443 17 H 3.136079 2.164967 2.845910 4.070619 5.069690 6 7 8 9 10 6 C 0.000000 7 C 1.390167 0.000000 8 C 2.413063 1.390022 0.000000 9 H 3.387596 2.139525 1.081935 0.000000 10 H 2.141602 1.083178 2.148491 2.463901 0.000000 11 H 1.081678 2.152933 3.395943 4.282497 2.473939 12 Br 2.865158 4.164982 4.686072 5.767887 5.006598 13 H 3.404217 3.865151 3.388460 4.286711 4.948311 14 C 5.224577 4.392253 3.009423 2.669514 5.029077 15 H 6.217668 5.456709 4.074568 3.745568 6.115569 16 H 5.321219 4.313730 2.962876 2.348062 4.792057 17 H 5.174453 4.278730 2.996725 2.579719 4.818936 11 12 13 14 15 11 H 0.000000 12 Br 2.965860 0.000000 13 H 4.296683 2.988382 0.000000 14 C 6.281743 6.689866 4.126521 0.000000 15 H 7.287481 7.430656 4.660091 1.087797 0.000000 16 H 6.338934 7.088946 4.709033 1.093613 1.774935 17 H 6.182143 6.800388 4.468063 1.092484 1.785224 16 17 16 H 0.000000 17 H 1.762352 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0382088 0.4686964 0.3841166 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7960794795 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.78D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.008405 -0.033558 0.006513 Rot= 0.999992 0.000511 -0.000614 -0.003973 Ang= 0.46 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 Symmetry not 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) = -2958.54903516 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000254617 0.001966484 -0.000461816 2 6 -0.000327780 -0.003571305 0.000622858 3 6 -0.000073452 0.003303861 -0.000067146 4 6 0.000101312 -0.001743608 -0.000091829 5 6 -0.000036619 0.000045146 -0.000073053 6 6 -0.000044788 -0.000001192 0.000108657 7 6 0.000104127 -0.000024731 -0.000005075 8 6 -0.000063237 0.000011165 -0.000084970 9 1 -0.000066355 -0.000002974 -0.000008738 10 1 -0.000012532 -0.000002464 0.000001017 11 1 0.000002039 0.000004123 -0.000011880 12 35 0.000032301 -0.000013044 -0.000013285 13 1 0.000033130 0.000010913 0.000013624 14 6 0.000057471 0.000051832 0.000014054 15 1 0.000014815 -0.000011188 -0.000015404 16 1 0.000010049 -0.000001046 0.000038490 17 1 0.000014901 -0.000021972 0.000034496 ------------------------------------------------------------------- Cartesian Forces: Max 0.003571305 RMS 0.000785185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001719513 RMS 0.000301218 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-04 DEPred=-1.36D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 6.8204D-01 4.1758D-01 Trust test= 9.91D-01 RLast= 1.39D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.01347 0.01897 0.02149 0.02198 Eigenvalues --- 0.02204 0.02218 0.02242 0.02327 0.02510 Eigenvalues --- 0.03005 0.06741 0.07196 0.12364 0.14961 Eigenvalues --- 0.15810 0.16005 0.16007 0.16140 0.16157 Eigenvalues --- 0.17514 0.22058 0.22573 0.23601 0.23837 Eigenvalues --- 0.24795 0.25133 0.28120 0.31059 0.33797 Eigenvalues --- 0.34204 0.34554 0.35064 0.35606 0.35788 Eigenvalues --- 0.35910 0.37125 0.37195 0.42841 0.43808 Eigenvalues --- 0.46652 0.47936 0.50008 0.963061000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.59788738D-07 EMin= 1.64199431D-03 Quartic linear search produced a step of 0.00920. Iteration 1 RMS(Cart)= 0.00082515 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29412 0.00002 -0.00001 -0.00001 -0.00002 2.29410 R2 2.83915 -0.00009 -0.00000 -0.00017 -0.00017 2.83898 R3 2.86222 -0.00005 -0.00000 -0.00011 -0.00012 2.86210 R4 2.64328 0.00001 -0.00001 0.00002 0.00001 2.64329 R5 2.63896 -0.00009 -0.00000 -0.00015 -0.00015 2.63881 R6 2.61293 -0.00001 0.00001 -0.00004 -0.00003 2.61290 R7 2.04327 -0.00001 0.00000 -0.00003 -0.00002 2.04325 R8 2.62741 0.00009 -0.00000 0.00020 0.00020 2.62761 R9 3.62406 0.00003 -0.00000 0.00014 0.00014 3.62420 R10 2.62703 -0.00004 0.00001 -0.00013 -0.00013 2.62691 R11 2.04407 -0.00000 -0.00000 -0.00001 -0.00001 2.04406 R12 2.62676 0.00005 -0.00000 0.00013 0.00013 2.62689 R13 2.04691 0.00000 0.00000 0.00001 0.00001 2.04692 R14 2.04456 0.00005 0.00000 0.00009 0.00009 2.04465 R15 2.05564 -0.00000 0.00000 -0.00001 -0.00001 2.05563 R16 2.06663 0.00002 0.00000 0.00008 0.00008 2.06671 R17 2.06450 -0.00000 -0.00000 -0.00002 -0.00003 2.06447 A1 2.10063 0.00003 -0.00001 0.00007 0.00005 2.10068 A2 2.10974 0.00015 0.00003 0.00051 0.00054 2.11028 A3 2.07274 -0.00018 -0.00000 -0.00058 -0.00059 2.07215 A4 2.05574 0.00013 -0.00001 0.00045 0.00044 2.05618 A5 2.14111 -0.00018 0.00000 -0.00060 -0.00060 2.14051 A6 2.08617 0.00006 0.00001 0.00015 0.00016 2.08633 A7 2.08602 -0.00004 -0.00001 -0.00014 -0.00015 2.08588 A8 2.07477 0.00005 0.00001 0.00027 0.00028 2.07505 A9 2.12237 -0.00002 -0.00000 -0.00012 -0.00013 2.12224 A10 2.11821 -0.00001 -0.00000 0.00003 0.00003 2.11824 A11 2.08529 0.00001 -0.00000 0.00002 0.00001 2.08531 A12 2.07968 -0.00000 0.00000 -0.00005 -0.00004 2.07964 A13 2.07677 0.00000 0.00000 0.00003 0.00003 2.07681 A14 2.10092 -0.00001 0.00000 -0.00007 -0.00007 2.10085 A15 2.10549 0.00001 -0.00000 0.00004 0.00003 2.10553 A16 2.10212 -0.00001 0.00000 -0.00007 -0.00007 2.10204 A17 2.08477 0.00002 -0.00000 0.00009 0.00009 2.08486 A18 2.09629 -0.00001 0.00000 -0.00002 -0.00002 2.09627 A19 2.09689 -0.00001 -0.00001 -0.00000 -0.00001 2.09688 A20 2.10298 -0.00004 0.00000 -0.00021 -0.00021 2.10277 A21 2.08326 0.00005 0.00001 0.00021 0.00022 2.08348 A22 1.89870 -0.00002 0.00001 -0.00003 -0.00002 1.89868 A23 1.92832 -0.00000 -0.00002 -0.00013 -0.00015 1.92817 A24 1.94169 -0.00000 0.00001 0.00006 0.00007 1.94176 A25 1.90085 0.00002 -0.00002 0.00010 0.00008 1.90093 A26 1.91865 0.00003 0.00002 0.00026 0.00028 1.91893 A27 1.87528 -0.00002 0.00000 -0.00026 -0.00026 1.87502 D1 0.31416 -0.00172 0.00000 0.00000 -0.00000 0.31416 D2 -2.84751 -0.00109 0.00028 0.00019 0.00047 -2.84703 D3 -2.84027 -0.00091 0.00041 -0.00005 0.00036 -2.83991 D4 0.28125 -0.00028 0.00069 0.00015 0.00084 0.28208 D5 -0.11023 0.00041 -0.00005 -0.00064 -0.00069 -0.11092 D6 1.97555 0.00042 -0.00008 -0.00061 -0.00069 1.97486 D7 -2.22627 0.00039 -0.00009 -0.00098 -0.00107 -2.22734 D8 3.04427 -0.00040 -0.00046 -0.00059 -0.00105 3.04322 D9 -1.15313 -0.00039 -0.00049 -0.00056 -0.00106 -1.15419 D10 0.92823 -0.00042 -0.00050 -0.00093 -0.00143 0.92680 D11 3.12991 0.00031 0.00014 -0.00007 0.00007 3.12998 D12 -0.01819 0.00036 0.00014 0.00016 0.00030 -0.01789 D13 0.00774 -0.00029 -0.00014 -0.00025 -0.00038 0.00736 D14 -3.14036 -0.00025 -0.00013 -0.00002 -0.00015 -3.14051 D15 3.14136 -0.00035 -0.00018 -0.00037 -0.00056 3.14080 D16 0.01128 -0.00038 -0.00017 -0.00012 -0.00029 0.01099 D17 -0.02065 0.00029 0.00010 -0.00018 -0.00007 -0.02072 D18 3.13246 0.00026 0.00011 0.00008 0.00019 3.13265 D19 0.00625 0.00012 0.00008 0.00040 0.00048 0.00673 D20 -3.13340 0.00007 0.00007 -0.00041 -0.00034 -3.13374 D21 -3.12865 0.00007 0.00008 0.00017 0.00024 -3.12841 D22 0.01488 0.00002 0.00007 -0.00064 -0.00058 0.01431 D23 -0.00727 0.00006 0.00001 -0.00013 -0.00012 -0.00739 D24 3.13758 -0.00002 -0.00002 -0.00030 -0.00032 3.13726 D25 3.13238 0.00011 0.00002 0.00068 0.00070 3.13309 D26 -0.00595 0.00003 -0.00001 0.00051 0.00050 -0.00545 D27 -0.00580 -0.00007 -0.00005 -0.00030 -0.00035 -0.00615 D28 3.14035 -0.00010 -0.00006 -0.00005 -0.00011 3.14024 D29 3.13252 0.00002 -0.00001 -0.00013 -0.00014 3.13238 D30 -0.00451 -0.00002 -0.00002 0.00012 0.00010 -0.00442 D31 0.01977 -0.00011 -0.00001 0.00045 0.00044 0.02021 D32 -3.13322 -0.00008 -0.00002 0.00020 0.00018 -3.13304 D33 -3.12641 -0.00007 0.00000 0.00020 0.00020 -3.12621 D34 0.00379 -0.00004 -0.00001 -0.00005 -0.00006 0.00372 Item Value Threshold Converged? Maximum Force 0.000182 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.002879 0.001800 NO RMS Displacement 0.000825 0.001200 YES Predicted change in Energy=-2.987438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.054287 -0.419496 0.044191 2 6 0 0.013406 -0.146691 1.226421 3 6 0 1.276651 -0.095080 2.037917 4 6 0 2.489827 0.015462 1.350499 5 6 0 3.673029 0.079796 2.063042 6 6 0 3.684786 0.028960 3.452535 7 6 0 2.477536 -0.080074 4.133004 8 6 0 1.277084 -0.129964 3.433881 9 1 0 0.346936 -0.206864 3.981238 10 1 0 2.478083 -0.121547 5.215393 11 1 0 4.620188 0.076592 3.993616 12 35 0 5.334880 0.244412 1.120032 13 1 0 2.477254 0.042555 0.269670 14 6 0 -1.306321 0.131374 1.915541 15 1 0 -2.095205 0.150834 1.166824 16 1 0 -1.529393 -0.652059 2.645303 17 1 0 -1.279623 1.081790 2.453581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213986 0.000000 3 C 2.361009 1.502324 0.000000 4 C 2.797764 2.484824 1.398771 0.000000 5 C 4.173768 3.760860 2.402882 1.382687 0.000000 6 C 4.999844 4.297146 2.795647 2.417988 1.390472 7 C 4.765053 3.811115 2.414899 2.784172 2.395726 8 C 3.615116 2.543628 1.396400 2.415032 2.768349 9 H 3.953630 2.775586 2.157165 3.400323 3.850266 10 H 5.718819 4.689047 3.397130 3.867340 3.377241 11 H 6.057352 5.378630 3.877302 3.395327 2.150404 12 Br 5.429814 5.336888 4.174566 2.863540 1.917841 13 H 2.476914 2.649856 2.141750 1.081242 2.155794 14 C 2.378374 1.514558 2.595766 3.839720 4.981801 15 H 2.491164 2.130332 3.491230 4.590706 5.837874 16 H 3.054163 2.156120 2.924555 4.275071 5.285814 17 H 3.136612 2.164951 2.844703 4.069717 5.068065 6 7 8 9 10 6 C 0.000000 7 C 1.390100 0.000000 8 C 2.413014 1.390089 0.000000 9 H 3.387682 2.139759 1.081983 0.000000 10 H 2.141601 1.083184 2.148547 2.464185 0.000000 11 H 1.081672 2.152889 3.395926 4.282661 2.473987 12 Br 2.865275 4.165058 4.686125 5.767993 5.006715 13 H 3.404254 3.865280 3.388570 4.286747 4.948445 14 C 5.223408 4.390834 3.007929 2.667351 5.027396 15 H 6.216721 5.455411 4.073172 3.743384 6.113924 16 H 5.320063 4.312297 2.961546 2.345960 4.790268 17 H 5.172207 4.276288 2.994343 2.576830 4.816221 11 12 13 14 15 11 H 0.000000 12 Br 2.965878 0.000000 13 H 4.296638 2.988292 0.000000 14 C 6.280518 6.689632 4.127012 0.000000 15 H 7.286479 7.430822 4.660901 1.087793 0.000000 16 H 6.337683 7.088608 4.709495 1.093655 1.775016 17 H 6.179798 6.799354 4.468066 1.092469 1.785384 16 17 16 H 0.000000 17 H 1.762207 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0387104 0.4686562 0.3841114 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7985825149 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.78D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000389 -0.000721 -0.000346 Rot= 1.000000 0.000065 0.000044 -0.000011 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) = -2958.54903548 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000195552 0.001955065 -0.000457376 2 6 -0.000233142 -0.003493847 0.000627346 3 6 -0.000080949 0.003257654 -0.000074225 4 6 0.000113361 -0.001705592 -0.000070049 5 6 -0.000008172 -0.000007053 -0.000019716 6 6 -0.000009911 -0.000005063 0.000027787 7 6 0.000027102 0.000010659 -0.000002013 8 6 -0.000012714 -0.000011341 -0.000014918 9 1 -0.000008904 -0.000000374 -0.000002374 10 1 -0.000006507 -0.000001682 -0.000002664 11 1 0.000005025 0.000004275 -0.000009161 12 35 0.000006872 0.000002270 0.000001426 13 1 0.000010231 0.000004300 0.000005219 14 6 -0.000000030 -0.000002169 -0.000014470 15 1 -0.000003828 -0.000003858 -0.000001709 16 1 -0.000002657 0.000003441 0.000002150 17 1 0.000008672 -0.000006685 0.000004747 ------------------------------------------------------------------- Cartesian Forces: Max 0.003493847 RMS 0.000770529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001707394 RMS 0.000295920 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.18D-07 DEPred=-2.99D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.45D-03 DXMaxT set to 4.18D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.01339 0.01887 0.02149 0.02197 Eigenvalues --- 0.02204 0.02230 0.02235 0.02363 0.02560 Eigenvalues --- 0.03021 0.06739 0.07118 0.12159 0.14970 Eigenvalues --- 0.15769 0.15958 0.16008 0.16044 0.16152 Eigenvalues --- 0.17471 0.22034 0.22659 0.23610 0.23820 Eigenvalues --- 0.24633 0.25866 0.27389 0.31010 0.33557 Eigenvalues --- 0.34198 0.34585 0.35060 0.35613 0.35783 Eigenvalues --- 0.35814 0.35982 0.37430 0.42729 0.43720 Eigenvalues --- 0.46657 0.47881 0.49995 0.961961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.03026350D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30423 -0.30423 Iteration 1 RMS(Cart)= 0.00020608 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29410 0.00001 -0.00001 0.00002 0.00001 2.29411 R2 2.83898 -0.00000 -0.00005 0.00004 -0.00001 2.83897 R3 2.86210 -0.00001 -0.00004 0.00001 -0.00003 2.86207 R4 2.64329 0.00001 0.00000 0.00000 0.00001 2.64330 R5 2.63881 -0.00002 -0.00004 0.00002 -0.00003 2.63878 R6 2.61290 -0.00000 -0.00001 0.00000 -0.00001 2.61289 R7 2.04325 -0.00001 -0.00001 -0.00001 -0.00002 2.04324 R8 2.62761 0.00001 0.00006 -0.00003 0.00003 2.62764 R9 3.62420 0.00001 0.00004 -0.00001 0.00003 3.62423 R10 2.62691 -0.00001 -0.00004 0.00001 -0.00002 2.62689 R11 2.04406 -0.00000 -0.00000 0.00000 -0.00000 2.04406 R12 2.62689 0.00001 0.00004 -0.00000 0.00003 2.62692 R13 2.04692 -0.00000 0.00000 -0.00001 -0.00001 2.04691 R14 2.04465 0.00001 0.00003 -0.00001 0.00002 2.04467 R15 2.05563 0.00000 -0.00000 0.00001 0.00001 2.05564 R16 2.06671 -0.00000 0.00002 -0.00002 0.00001 2.06671 R17 2.06447 -0.00000 -0.00001 -0.00001 -0.00002 2.06445 A1 2.10068 0.00001 0.00002 0.00004 0.00005 2.10073 A2 2.11028 0.00000 0.00016 -0.00020 -0.00004 2.11025 A3 2.07215 0.00000 -0.00018 0.00017 -0.00001 2.07214 A4 2.05618 0.00002 0.00014 -0.00004 0.00010 2.05628 A5 2.14051 -0.00002 -0.00018 0.00008 -0.00010 2.14041 A6 2.08633 0.00001 0.00005 -0.00004 0.00001 2.08634 A7 2.08588 -0.00001 -0.00004 0.00003 -0.00001 2.08587 A8 2.07505 0.00001 0.00008 0.00000 0.00009 2.07514 A9 2.12224 -0.00001 -0.00004 -0.00004 -0.00008 2.12216 A10 2.11824 0.00000 0.00001 0.00000 0.00001 2.11825 A11 2.08531 0.00001 0.00000 0.00002 0.00003 2.08533 A12 2.07964 -0.00001 -0.00001 -0.00002 -0.00004 2.07960 A13 2.07681 -0.00000 0.00001 -0.00002 -0.00001 2.07680 A14 2.10085 -0.00001 -0.00002 -0.00005 -0.00007 2.10078 A15 2.10553 0.00001 0.00001 0.00007 0.00008 2.10561 A16 2.10204 0.00000 -0.00002 0.00002 0.00000 2.10205 A17 2.08486 0.00001 0.00003 0.00002 0.00004 2.08490 A18 2.09627 -0.00001 -0.00000 -0.00004 -0.00004 2.09623 A19 2.09688 -0.00000 -0.00000 0.00000 0.00000 2.09688 A20 2.10277 -0.00000 -0.00006 0.00001 -0.00005 2.10272 A21 2.08348 0.00001 0.00007 -0.00002 0.00005 2.08353 A22 1.89868 0.00000 -0.00001 0.00005 0.00004 1.89872 A23 1.92817 0.00001 -0.00004 0.00003 -0.00001 1.92816 A24 1.94176 -0.00001 0.00002 -0.00005 -0.00003 1.94173 A25 1.90093 -0.00000 0.00002 -0.00005 -0.00003 1.90090 A26 1.91893 0.00001 0.00009 0.00000 0.00009 1.91902 A27 1.87502 -0.00000 -0.00008 0.00002 -0.00006 1.87496 D1 0.31416 -0.00171 -0.00000 0.00000 -0.00000 0.31416 D2 -2.84703 -0.00108 0.00014 0.00001 0.00016 -2.84688 D3 -2.83991 -0.00091 0.00011 -0.00010 0.00001 -2.83990 D4 0.28208 -0.00029 0.00025 -0.00008 0.00017 0.28225 D5 -0.11092 0.00040 -0.00021 -0.00029 -0.00050 -0.11142 D6 1.97486 0.00040 -0.00021 -0.00030 -0.00051 1.97435 D7 -2.22734 0.00039 -0.00032 -0.00029 -0.00062 -2.22796 D8 3.04322 -0.00040 -0.00032 -0.00019 -0.00051 3.04271 D9 -1.15419 -0.00040 -0.00032 -0.00021 -0.00053 -1.15471 D10 0.92680 -0.00040 -0.00043 -0.00020 -0.00063 0.92617 D11 3.12998 0.00032 0.00002 0.00010 0.00012 3.13010 D12 -0.01789 0.00036 0.00009 0.00005 0.00014 -0.01775 D13 0.00736 -0.00029 -0.00012 0.00008 -0.00003 0.00733 D14 -3.14051 -0.00025 -0.00005 0.00004 -0.00001 -3.14052 D15 3.14080 -0.00034 -0.00017 0.00016 -0.00001 3.14079 D16 0.01099 -0.00038 -0.00009 -0.00003 -0.00012 0.01087 D17 -0.02072 0.00029 -0.00002 0.00018 0.00016 -0.02057 D18 3.13265 0.00025 0.00006 -0.00002 0.00004 3.13269 D19 0.00673 0.00011 0.00015 -0.00023 -0.00008 0.00665 D20 -3.13374 0.00008 -0.00010 0.00013 0.00003 -3.13371 D21 -3.12841 0.00007 0.00007 -0.00018 -0.00011 -3.12852 D22 0.01431 0.00004 -0.00018 0.00018 0.00000 0.01431 D23 -0.00739 0.00006 -0.00004 0.00011 0.00007 -0.00732 D24 3.13726 -0.00001 -0.00010 0.00024 0.00014 3.13740 D25 3.13309 0.00009 0.00021 -0.00025 -0.00004 3.13305 D26 -0.00545 0.00002 0.00015 -0.00012 0.00003 -0.00542 D27 -0.00615 -0.00006 -0.00011 0.00016 0.00005 -0.00609 D28 3.14024 -0.00010 -0.00003 -0.00000 -0.00004 3.14021 D29 3.13238 0.00002 -0.00004 0.00003 -0.00002 3.13236 D30 -0.00442 -0.00002 0.00003 -0.00014 -0.00011 -0.00452 D31 0.02021 -0.00012 0.00013 -0.00030 -0.00017 0.02004 D32 -3.13304 -0.00008 0.00005 -0.00011 -0.00005 -3.13309 D33 -3.12621 -0.00008 0.00006 -0.00014 -0.00008 -3.12629 D34 0.00372 -0.00004 -0.00002 0.00006 0.00004 0.00376 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000206 0.001200 YES Predicted change in Energy=-1.738038D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.214 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3827 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3905 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.082 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3602 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.9103 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.7255 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8104 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6424 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5377 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5119 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.8915 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.5955 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.366 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4793 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1546 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9922 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3696 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6379 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4383 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4535 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1077 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1422 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4797 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3747 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7862 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.4763 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.2546 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.9152 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9465 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4308 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.0001 -DE/DX = -0.0017 ! ! D2 D(1,2,3,8) -163.123 -DE/DX = -0.0011 ! ! D3 D(14,2,3,4) -162.7147 -DE/DX = -0.0009 ! ! D4 D(14,2,3,8) 16.1621 -DE/DX = -0.0003 ! ! D5 D(1,2,14,15) -6.3554 -DE/DX = 0.0004 ! ! D6 D(1,2,14,16) 113.1511 -DE/DX = 0.0004 ! ! D7 D(1,2,14,17) -127.6173 -DE/DX = 0.0004 ! ! D8 D(3,2,14,15) 174.3635 -DE/DX = -0.0004 ! ! D9 D(3,2,14,16) -66.13 -DE/DX = -0.0004 ! ! D10 D(3,2,14,17) 53.1017 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) 179.3347 -DE/DX = 0.0003 ! ! D12 D(2,3,4,13) -1.0252 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) 0.4217 -DE/DX = -0.0003 ! ! D14 D(8,3,4,13) -179.9382 -DE/DX = -0.0002 ! ! D15 D(2,3,8,7) 179.9545 -DE/DX = -0.0003 ! ! D16 D(2,3,8,9) 0.6297 -DE/DX = -0.0004 ! ! D17 D(4,3,8,7) -1.1873 -DE/DX = 0.0003 ! ! D18 D(4,3,8,9) 179.4879 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) 0.3856 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -179.5502 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.2445 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 0.8197 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.4233 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.7519 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.5126 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.3121 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3521 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.9227 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.4722 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.253 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.1578 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) -179.51 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.1189 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.2134 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01375863 RMS(Int)= 0.00897573 Iteration 2 RMS(Cart)= 0.00021195 RMS(Int)= 0.00897462 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00897462 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897462 Iteration 1 RMS(Cart)= 0.00788599 RMS(Int)= 0.00514073 Iteration 2 RMS(Cart)= 0.00451892 RMS(Int)= 0.00573504 Iteration 3 RMS(Cart)= 0.00258833 RMS(Int)= 0.00651287 Iteration 4 RMS(Cart)= 0.00148218 RMS(Int)= 0.00705571 Iteration 5 RMS(Cart)= 0.00084864 RMS(Int)= 0.00739098 Iteration 6 RMS(Cart)= 0.00048586 RMS(Int)= 0.00758979 Iteration 7 RMS(Cart)= 0.00027815 RMS(Int)= 0.00770566 Iteration 8 RMS(Cart)= 0.00015923 RMS(Int)= 0.00777263 Iteration 9 RMS(Cart)= 0.00009116 RMS(Int)= 0.00781118 Iteration 10 RMS(Cart)= 0.00005218 RMS(Int)= 0.00783331 Iteration 11 RMS(Cart)= 0.00002987 RMS(Int)= 0.00784600 Iteration 12 RMS(Cart)= 0.00001710 RMS(Int)= 0.00785327 Iteration 13 RMS(Cart)= 0.00000979 RMS(Int)= 0.00785744 Iteration 14 RMS(Cart)= 0.00000560 RMS(Int)= 0.00785982 Iteration 15 RMS(Cart)= 0.00000321 RMS(Int)= 0.00786119 Iteration 16 RMS(Cart)= 0.00000184 RMS(Int)= 0.00786197 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00786242 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.039013 -0.500268 0.060817 2 6 0 0.012690 -0.159816 1.225989 3 6 0 1.276958 -0.123596 2.036727 4 6 0 2.488104 0.018734 1.351246 5 6 0 3.670416 0.093102 2.064256 6 6 0 3.683253 0.029761 3.453105 7 6 0 2.477407 -0.097989 4.132545 8 6 0 1.277742 -0.158293 3.432824 9 1 0 0.348239 -0.245074 3.979825 10 1 0 2.478070 -0.143675 5.214762 11 1 0 4.617924 0.086695 3.994558 12 35 0 5.329307 0.293401 1.122843 13 1 0 2.474980 0.059652 0.270859 14 6 0 -1.300109 0.157817 1.911305 15 1 0 -2.092805 0.159218 1.166341 16 1 0 -1.527939 -0.596310 2.670007 17 1 0 -1.259847 1.126642 2.414678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214177 0.000000 3 C 2.361908 1.502325 0.000000 4 C 2.816490 2.485004 1.398935 0.000000 5 C 4.189623 3.761066 2.403406 1.382670 0.000000 6 C 5.006899 4.297560 2.796409 2.417915 1.390352 7 C 4.763042 3.811394 2.415406 2.783768 2.395330 8 C 3.608577 2.543714 1.396528 2.414391 2.767864 9 H 3.939463 2.775513 2.157059 3.399713 3.849757 10 H 5.713082 4.689208 3.397496 3.866941 3.376898 11 H 6.065086 5.379026 3.878064 3.395268 2.150320 12 Br 5.453899 5.336896 4.174998 2.863572 1.917889 13 H 2.508299 2.650154 2.141758 1.081241 2.155565 14 C 2.377106 1.514592 2.595419 3.831915 4.973299 15 H 2.490332 2.130364 3.491827 4.586791 5.833125 16 H 3.045068 2.156212 2.914094 4.271535 5.278742 17 H 3.142378 2.165019 2.853300 4.050369 5.049603 6 7 8 9 10 6 C 0.000000 7 C 1.389972 0.000000 8 C 2.412936 1.390124 0.000000 9 H 3.387520 2.139700 1.081997 0.000000 10 H 2.141490 1.083181 2.148559 2.464048 0.000000 11 H 1.081675 2.152896 3.395936 4.282581 2.474054 12 Br 2.865157 4.164712 4.685640 5.767438 5.006435 13 H 3.404043 3.864903 3.388053 4.286294 4.948083 14 C 5.217992 4.389644 3.010026 2.675471 5.027759 15 H 6.213606 5.454481 4.074106 3.746710 6.113457 16 H 5.306762 4.293034 2.940339 2.314958 4.767469 17 H 5.168725 4.291603 3.021098 2.630062 4.840062 11 12 13 14 15 11 H 0.000000 12 Br 2.965728 0.000000 13 H 4.296379 2.987925 0.000000 14 C 6.274401 6.677515 4.117281 0.000000 15 H 7.282716 7.423452 4.655799 1.087814 0.000000 16 H 6.323967 7.085699 4.712702 1.093729 1.775080 17 H 6.174601 6.766098 4.436594 1.092532 1.785517 16 17 16 H 0.000000 17 H 1.762280 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0347910 0.4678759 0.3843842 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6605921216 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.83D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.005972 -0.035022 0.005773 Rot= 0.999985 -0.000711 -0.000219 -0.005385 Ang= -0.62 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) = -2958.54841081 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001232097 0.004473648 -0.000994835 2 6 -0.001633660 -0.010848598 0.002149300 3 6 0.000251083 0.008288651 -0.000237660 4 6 -0.000270026 -0.003026835 -0.000404790 5 6 0.000231880 -0.000083418 0.000063484 6 6 0.000094370 0.000189491 -0.000078195 7 6 -0.000114743 -0.000190691 -0.000100102 8 6 -0.000157060 -0.000638970 0.000022851 9 1 0.000029951 -0.000071107 0.000015560 10 1 -0.000029420 -0.000047076 -0.000005895 11 1 -0.000001847 -0.000023377 -0.000017873 12 35 -0.000037992 0.000035169 -0.000008116 13 1 0.000143614 -0.000077328 -0.000071944 14 6 0.000237428 0.002052534 -0.000312131 15 1 -0.000023523 0.000003369 0.000010813 16 1 0.000265688 -0.000024740 -0.000240631 17 1 -0.000217839 -0.000010721 0.000210163 ------------------------------------------------------------------- Cartesian Forces: Max 0.010848598 RMS 0.002128071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003399583 RMS 0.000665567 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.01339 0.01887 0.02150 0.02197 Eigenvalues --- 0.02204 0.02230 0.02235 0.02364 0.02561 Eigenvalues --- 0.03030 0.06739 0.07118 0.12157 0.14973 Eigenvalues --- 0.15769 0.15958 0.16007 0.16044 0.16152 Eigenvalues --- 0.17471 0.22026 0.22650 0.23597 0.23819 Eigenvalues --- 0.24625 0.25816 0.27378 0.31010 0.33557 Eigenvalues --- 0.34198 0.34585 0.35060 0.35613 0.35783 Eigenvalues --- 0.35814 0.35982 0.37429 0.42727 0.43718 Eigenvalues --- 0.46657 0.47880 0.49994 0.961961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66838421D-04 EMin= 1.62575861D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02428912 RMS(Int)= 0.00032241 Iteration 2 RMS(Cart)= 0.00072920 RMS(Int)= 0.00006538 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00006537 Iteration 1 RMS(Cart)= 0.00000617 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000448 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000509 Iteration 4 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000552 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29446 -0.00027 0.00000 -0.00057 -0.00057 2.29389 R2 2.83898 -0.00022 0.00000 -0.00034 -0.00034 2.83864 R3 2.86217 0.00005 0.00000 -0.00032 -0.00032 2.86185 R4 2.64360 -0.00011 0.00000 -0.00066 -0.00065 2.64295 R5 2.63906 -0.00012 0.00000 -0.00058 -0.00057 2.63849 R6 2.61287 0.00011 0.00000 0.00058 0.00058 2.61345 R7 2.04325 0.00007 0.00000 0.00001 0.00001 2.04326 R8 2.62738 -0.00003 0.00000 -0.00006 -0.00007 2.62731 R9 3.62428 -0.00003 0.00000 -0.00007 -0.00007 3.62422 R10 2.62667 0.00020 0.00000 0.00037 0.00036 2.62703 R11 2.04407 -0.00001 0.00000 -0.00004 -0.00004 2.04403 R12 2.62695 -0.00007 0.00000 -0.00001 -0.00001 2.62694 R13 2.04691 -0.00000 0.00000 -0.00003 -0.00003 2.04689 R14 2.04468 -0.00001 0.00000 0.00023 0.00023 2.04490 R15 2.05567 0.00001 0.00000 0.00018 0.00018 2.05585 R16 2.06685 -0.00021 0.00000 -0.00001 -0.00001 2.06684 R17 2.06459 0.00008 0.00000 -0.00040 -0.00040 2.06419 A1 2.10179 -0.00080 0.00000 -0.00113 -0.00142 2.10037 A2 2.10808 0.00074 0.00000 0.00395 0.00365 2.11174 A3 2.07166 0.00021 0.00000 -0.00040 -0.00070 2.07096 A4 2.05623 -0.00039 0.00000 0.00021 0.00006 2.05629 A5 2.14048 0.00016 0.00000 -0.00051 -0.00067 2.13981 A6 2.08506 0.00030 0.00000 0.00182 0.00172 2.08678 A7 2.08644 -0.00009 0.00000 -0.00083 -0.00081 2.08564 A8 2.07482 0.00019 0.00000 0.00213 0.00212 2.07695 A9 2.12188 -0.00010 0.00000 -0.00130 -0.00131 2.12057 A10 2.11831 -0.00008 0.00000 -0.00007 -0.00008 2.11823 A11 2.08531 -0.00001 0.00000 -0.00012 -0.00011 2.08520 A12 2.07956 0.00009 0.00000 0.00019 0.00020 2.07976 A13 2.07655 0.00002 0.00000 0.00015 0.00012 2.07667 A14 2.10088 -0.00002 0.00000 -0.00040 -0.00040 2.10049 A15 2.10573 0.00000 0.00000 0.00028 0.00029 2.10602 A16 2.10205 0.00007 0.00000 0.00025 0.00025 2.10229 A17 2.08487 -0.00000 0.00000 0.00014 0.00014 2.08501 A18 2.09625 -0.00007 0.00000 -0.00038 -0.00038 2.09587 A19 2.09740 -0.00021 0.00000 -0.00098 -0.00095 2.09645 A20 2.10238 0.00013 0.00000 -0.00006 -0.00008 2.10231 A21 2.08332 0.00007 0.00000 0.00103 0.00102 2.08434 A22 1.89866 0.00005 0.00000 0.00128 0.00127 1.89993 A23 1.92818 -0.00055 0.00000 -0.00138 -0.00138 1.92680 A24 1.94175 0.00050 0.00000 0.00002 0.00002 1.94176 A25 1.90091 0.00010 0.00000 -0.00203 -0.00203 1.89887 A26 1.91903 -0.00010 0.00000 0.00273 0.00273 1.92176 A27 1.87496 -0.00001 0.00000 -0.00067 -0.00067 1.87430 D1 0.41888 -0.00340 0.00000 0.00000 0.00001 0.41888 D2 -2.78026 -0.00196 0.00000 0.03084 0.03084 -2.74942 D3 -2.78396 -0.00065 0.00000 0.04495 0.04490 -2.73906 D4 0.30009 0.00080 0.00000 0.07579 0.07573 0.37582 D5 -0.13589 0.00144 0.00000 0.00000 0.00004 -0.13585 D6 1.94986 0.00126 0.00000 -0.00253 -0.00249 1.94737 D7 -2.25242 0.00121 0.00000 -0.00426 -0.00422 -2.25664 D8 3.06717 -0.00127 0.00000 -0.04493 -0.04497 3.02220 D9 -1.13026 -0.00144 0.00000 -0.04747 -0.04750 -1.17777 D10 0.95065 -0.00149 0.00000 -0.04919 -0.04923 0.90142 D11 3.11086 0.00072 0.00000 0.01471 0.01473 3.12558 D12 -0.03952 0.00079 0.00000 0.01544 0.01546 -0.02406 D13 0.02492 -0.00067 0.00000 -0.01504 -0.01506 0.00986 D14 -3.12546 -0.00060 0.00000 -0.01431 -0.01432 -3.13978 D15 -3.12148 -0.00082 0.00000 -0.01911 -0.01912 -3.14059 D16 0.03397 -0.00081 0.00000 -0.01862 -0.01863 0.01533 D17 -0.03834 0.00063 0.00000 0.01217 0.01219 -0.02616 D18 3.11710 0.00063 0.00000 0.01266 0.01267 3.12977 D19 -0.00032 0.00029 0.00000 0.00811 0.00811 0.00779 D20 -3.13847 0.00021 0.00000 0.00690 0.00690 -3.13158 D21 -3.13288 0.00021 0.00000 0.00733 0.00733 -3.12555 D22 0.01215 0.00014 0.00000 0.00612 0.00612 0.01827 D23 -0.01099 0.00017 0.00000 0.00194 0.00194 -0.00905 D24 3.13851 -0.00007 0.00000 -0.00164 -0.00164 3.13688 D25 3.12718 0.00024 0.00000 0.00314 0.00314 3.13032 D26 -0.00650 0.00000 0.00000 -0.00043 -0.00043 -0.00693 D27 -0.00252 -0.00022 0.00000 -0.00494 -0.00494 -0.00746 D28 -3.13693 -0.00028 0.00000 -0.00652 -0.00652 3.13974 D29 3.13114 0.00002 0.00000 -0.00136 -0.00136 3.12978 D30 -0.00327 -0.00004 0.00000 -0.00294 -0.00294 -0.00621 D31 0.02724 -0.00018 0.00000 -0.00217 -0.00217 0.02507 D32 -3.12805 -0.00019 0.00000 -0.00266 -0.00266 -3.13071 D33 -3.12158 -0.00012 0.00000 -0.00058 -0.00058 -3.12216 D34 0.00631 -0.00012 0.00000 -0.00107 -0.00107 0.00524 Item Value Threshold Converged? Maximum Force 0.001372 0.000450 NO RMS Force 0.000313 0.000300 NO Maximum Displacement 0.097782 0.001800 NO RMS Displacement 0.024342 0.001200 NO Predicted change in Energy=-1.360643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.040919 -0.552012 0.076195 2 6 0 0.010007 -0.193288 1.235440 3 6 0 1.274777 -0.126631 2.043124 4 6 0 2.482491 0.021481 1.353525 5 6 0 3.666218 0.105893 2.063658 6 6 0 3.683569 0.037419 3.452175 7 6 0 2.481183 -0.108247 4.134524 8 6 0 1.279733 -0.175273 3.438495 9 1 0 0.352655 -0.278549 3.986982 10 1 0 2.485870 -0.164165 5.216235 11 1 0 4.619407 0.100875 3.990841 12 35 0 5.320243 0.325607 1.118097 13 1 0 2.467905 0.059768 0.273055 14 6 0 -1.298495 0.174369 1.903368 15 1 0 -2.084933 0.189234 1.151810 16 1 0 -1.556284 -0.563248 2.668674 17 1 0 -1.231861 1.146768 2.396488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213873 0.000000 3 C 2.360544 1.502145 0.000000 4 C 2.814559 2.484602 1.398591 0.000000 5 C 4.186364 3.760762 2.402806 1.382976 0.000000 6 C 5.001357 4.296766 2.795464 2.418093 1.390313 7 C 4.756244 3.810332 2.414478 2.784023 2.395547 8 C 3.603007 2.542829 1.396227 2.415044 2.768490 9 H 3.932711 2.774105 2.156842 3.400193 3.850541 10 H 5.705105 4.688014 3.396585 3.867170 3.377113 11 H 6.059148 5.378228 3.877101 3.395313 2.150030 12 Br 5.452250 5.336818 4.174445 2.863696 1.917853 13 H 2.510635 2.651695 2.142766 1.081246 2.155073 14 C 2.379123 1.514424 2.594583 3.823815 4.967772 15 H 2.495123 2.131218 3.490252 4.574952 5.823585 16 H 3.045018 2.155063 2.932039 4.287566 5.299841 17 H 3.144771 2.164721 2.833662 4.018762 5.018503 6 7 8 9 10 6 C 0.000000 7 C 1.390162 0.000000 8 C 2.413266 1.390119 0.000000 9 H 3.388339 2.140421 1.082117 0.000000 10 H 2.141734 1.083165 2.148313 2.464702 0.000000 11 H 1.081656 2.153225 3.396287 4.283591 2.474635 12 Br 2.865253 4.165011 4.686240 5.768226 5.006823 13 H 3.403695 3.865145 3.389249 4.287422 4.948282 14 C 5.219054 4.398170 3.020948 2.696827 5.040944 15 H 6.212113 5.462096 4.084455 3.768137 6.126719 16 H 5.332048 4.319361 2.964142 2.337314 4.794616 17 H 5.148454 4.287485 3.023520 2.659302 4.846756 11 12 13 14 15 11 H 0.000000 12 Br 2.965524 0.000000 13 H 4.295647 2.986737 0.000000 14 C 6.275708 6.666875 4.105707 0.000000 15 H 7.281214 7.406508 4.638675 1.087908 0.000000 16 H 6.350460 7.104996 4.724535 1.093722 1.773860 17 H 6.154120 6.725968 4.402136 1.092321 1.787128 16 17 16 H 0.000000 17 H 1.761673 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0284338 0.4682172 0.3850628 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7192321072 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.84D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.010412 -0.031869 0.008385 Rot= 0.999992 0.000379 -0.000735 -0.003896 Ang= 0.46 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 Symmetry not 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) = -2958.54854528 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000506912 0.002597450 -0.000694371 2 6 -0.000585375 -0.004726901 0.000822942 3 6 -0.000031296 0.004324505 -0.000121978 4 6 0.000109864 -0.002306414 -0.000187842 5 6 0.000045400 0.000061500 0.000076933 6 6 0.000018724 0.000034428 -0.000068280 7 6 -0.000062147 -0.000075998 -0.000000665 8 6 -0.000003489 0.000057470 -0.000007426 9 1 -0.000005012 -0.000006263 0.000008963 10 1 0.000018805 0.000006192 0.000017546 11 1 -0.000021586 -0.000019013 0.000034632 12 35 -0.000041865 -0.000017350 0.000000433 13 1 -0.000020181 -0.000005361 -0.000022098 14 6 0.000055120 0.000057222 0.000090967 15 1 0.000035168 0.000021881 0.000006416 16 1 0.000031175 -0.000029259 0.000037239 17 1 -0.000050216 0.000025912 0.000006591 ------------------------------------------------------------------- Cartesian Forces: Max 0.004726901 RMS 0.001038410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002293558 RMS 0.000400185 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-04 DEPred=-1.36D-04 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 7.0228D-01 3.9909D-01 Trust test= 9.88D-01 RLast= 1.33D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.01349 0.01891 0.02151 0.02198 Eigenvalues --- 0.02204 0.02229 0.02235 0.02352 0.02580 Eigenvalues --- 0.03015 0.06729 0.07128 0.12157 0.14919 Eigenvalues --- 0.15765 0.15962 0.16007 0.16045 0.16149 Eigenvalues --- 0.17471 0.22034 0.22651 0.23598 0.23828 Eigenvalues --- 0.24633 0.25738 0.27445 0.31006 0.33558 Eigenvalues --- 0.34195 0.34588 0.35061 0.35613 0.35783 Eigenvalues --- 0.35813 0.35978 0.37432 0.42722 0.43714 Eigenvalues --- 0.46658 0.47881 0.49994 0.961821000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.79355401D-07 EMin= 1.64390830D-03 Quartic linear search produced a step of 0.00480. Iteration 1 RMS(Cart)= 0.00112454 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29389 -0.00009 -0.00000 -0.00011 -0.00011 2.29377 R2 2.83864 -0.00005 -0.00000 -0.00005 -0.00005 2.83859 R3 2.86185 0.00002 -0.00000 0.00009 0.00009 2.86193 R4 2.64295 -0.00010 -0.00000 -0.00017 -0.00017 2.64279 R5 2.63849 -0.00002 -0.00000 -0.00003 -0.00004 2.63845 R6 2.61345 0.00004 0.00000 0.00006 0.00007 2.61351 R7 2.04326 0.00002 0.00000 0.00006 0.00006 2.04332 R8 2.62731 0.00000 -0.00000 0.00000 0.00000 2.62731 R9 3.62422 -0.00004 -0.00000 -0.00025 -0.00025 3.62397 R10 2.62703 0.00002 0.00000 -0.00000 0.00000 2.62703 R11 2.04403 -0.00000 -0.00000 -0.00001 -0.00001 2.04403 R12 2.62694 -0.00005 -0.00000 -0.00007 -0.00007 2.62687 R13 2.04689 0.00002 -0.00000 0.00005 0.00005 2.04693 R14 2.04490 0.00001 0.00000 -0.00001 -0.00001 2.04490 R15 2.05585 -0.00003 0.00000 -0.00008 -0.00008 2.05577 R16 2.06684 0.00004 -0.00000 0.00006 0.00006 2.06689 R17 2.06419 0.00002 -0.00000 0.00010 0.00010 2.06429 A1 2.10037 -0.00008 -0.00001 -0.00032 -0.00033 2.10004 A2 2.11174 0.00027 0.00002 0.00090 0.00091 2.11265 A3 2.07096 -0.00017 -0.00000 -0.00057 -0.00058 2.07039 A4 2.05629 -0.00002 0.00000 -0.00015 -0.00015 2.05614 A5 2.13981 -0.00005 -0.00000 -0.00008 -0.00008 2.13973 A6 2.08678 0.00009 0.00001 0.00023 0.00024 2.08701 A7 2.08564 -0.00006 -0.00000 -0.00021 -0.00022 2.08542 A8 2.07695 0.00001 0.00001 -0.00006 -0.00005 2.07690 A9 2.12057 0.00005 -0.00001 0.00027 0.00027 2.12084 A10 2.11823 0.00000 -0.00000 0.00005 0.00005 2.11828 A11 2.08520 -0.00004 -0.00000 -0.00015 -0.00015 2.08505 A12 2.07976 0.00004 0.00000 0.00010 0.00010 2.07986 A13 2.07667 0.00001 0.00000 0.00006 0.00006 2.07673 A14 2.10049 0.00004 -0.00000 0.00022 0.00021 2.10070 A15 2.10602 -0.00005 0.00000 -0.00027 -0.00027 2.10575 A16 2.10229 -0.00002 0.00000 -0.00009 -0.00009 2.10220 A17 2.08501 -0.00001 0.00000 -0.00007 -0.00007 2.08494 A18 2.09587 0.00003 -0.00000 0.00016 0.00016 2.09603 A19 2.09645 -0.00002 -0.00000 -0.00005 -0.00005 2.09640 A20 2.10231 0.00002 -0.00000 0.00011 0.00011 2.10242 A21 2.08434 0.00000 0.00000 -0.00007 -0.00006 2.08427 A22 1.89993 -0.00002 0.00001 -0.00007 -0.00006 1.89987 A23 1.92680 -0.00005 -0.00001 -0.00003 -0.00003 1.92677 A24 1.94176 0.00008 0.00000 0.00016 0.00016 1.94193 A25 1.89887 0.00004 -0.00001 0.00031 0.00030 1.89917 A26 1.92176 -0.00003 0.00001 -0.00035 -0.00034 1.92142 A27 1.87430 -0.00001 -0.00000 -0.00001 -0.00002 1.87428 D1 0.41888 -0.00229 0.00000 0.00000 -0.00000 0.41888 D2 -2.74942 -0.00146 0.00015 -0.00016 -0.00002 -2.74944 D3 -2.73906 -0.00122 0.00022 0.00016 0.00038 -2.73868 D4 0.37582 -0.00039 0.00036 -0.00000 0.00036 0.37619 D5 -0.13585 0.00054 0.00000 0.00255 0.00255 -0.13330 D6 1.94737 0.00054 -0.00001 0.00286 0.00285 1.95022 D7 -2.25664 0.00055 -0.00002 0.00293 0.00291 -2.25373 D8 3.02220 -0.00054 -0.00022 0.00239 0.00218 3.02438 D9 -1.17777 -0.00053 -0.00023 0.00271 0.00248 -1.17529 D10 0.90142 -0.00053 -0.00024 0.00278 0.00254 0.90396 D11 3.12558 0.00042 0.00007 -0.00022 -0.00015 3.12543 D12 -0.02406 0.00047 0.00007 -0.00020 -0.00013 -0.02418 D13 0.00986 -0.00039 -0.00007 -0.00006 -0.00013 0.00973 D14 -3.13978 -0.00033 -0.00007 -0.00004 -0.00011 -3.13989 D15 -3.14059 -0.00047 -0.00009 -0.00052 -0.00061 -3.14121 D16 0.01533 -0.00050 -0.00009 0.00015 0.00006 0.01539 D17 -0.02616 0.00037 0.00006 -0.00069 -0.00063 -0.02679 D18 3.12977 0.00034 0.00006 -0.00002 0.00004 3.12981 D19 0.00779 0.00017 0.00004 0.00057 0.00061 0.00840 D20 -3.13158 0.00009 0.00003 -0.00037 -0.00034 -3.13192 D21 -3.12555 0.00011 0.00004 0.00055 0.00058 -3.12497 D22 0.01827 0.00004 0.00003 -0.00039 -0.00037 0.01790 D23 -0.00905 0.00007 0.00001 -0.00032 -0.00031 -0.00936 D24 3.13688 -0.00004 -0.00001 -0.00080 -0.00080 3.13607 D25 3.13032 0.00015 0.00002 0.00062 0.00064 3.13095 D26 -0.00693 0.00003 -0.00000 0.00014 0.00014 -0.00679 D27 -0.00746 -0.00009 -0.00002 -0.00044 -0.00047 -0.00793 D28 3.13974 -0.00013 -0.00003 0.00007 0.00004 3.13978 D29 3.12978 0.00003 -0.00001 0.00004 0.00003 3.12981 D30 -0.00621 -0.00001 -0.00001 0.00056 0.00054 -0.00567 D31 0.02507 -0.00013 -0.00001 0.00095 0.00094 0.02601 D32 -3.13071 -0.00010 -0.00001 0.00029 0.00027 -3.13044 D33 -3.12216 -0.00009 -0.00000 0.00042 0.00042 -3.12174 D34 0.00524 -0.00006 -0.00001 -0.00024 -0.00024 0.00500 Item Value Threshold Converged? Maximum Force 0.000252 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.001124 0.001200 YES Predicted change in Energy=-3.934765D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041616 -0.552166 0.075972 2 6 0 0.010130 -0.193475 1.235150 3 6 0 1.274785 -0.126628 2.042950 4 6 0 2.482357 0.021730 1.353335 5 6 0 3.665963 0.106501 2.063693 6 6 0 3.683224 0.037425 3.452182 7 6 0 2.480862 -0.108854 4.134444 8 6 0 1.279493 -0.175327 3.438301 9 1 0 0.352401 -0.278836 3.986711 10 1 0 2.485611 -0.165192 5.216158 11 1 0 4.618931 0.100411 3.991125 12 35 0 5.319908 0.325989 1.118203 13 1 0 2.467666 0.059929 0.272831 14 6 0 -1.298055 0.174563 1.903594 15 1 0 -2.085150 0.187235 1.152744 16 1 0 -1.554353 -0.561537 2.670903 17 1 0 -1.231985 1.148231 2.394393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213813 0.000000 3 C 2.360252 1.502119 0.000000 4 C 2.813934 2.484388 1.398502 0.000000 5 C 4.185782 3.760530 2.402606 1.383011 0.000000 6 C 5.000772 4.296530 2.795251 2.418158 1.390314 7 C 4.755801 3.810195 2.414391 2.784173 2.395590 8 C 3.602721 2.542732 1.396208 2.415118 2.768432 9 H 3.932578 2.774081 2.156888 3.400252 3.850478 10 H 5.704767 4.687988 3.396591 3.867343 3.377141 11 H 6.058555 5.377993 3.876886 3.395449 2.150158 12 Br 5.451400 5.336409 4.174092 2.863487 1.917723 13 H 2.509807 2.651368 2.142683 1.081280 2.155290 14 C 2.379717 1.514469 2.594155 3.823304 4.967066 15 H 2.495853 2.131180 3.490005 4.574904 5.823371 16 H 3.046452 2.155102 2.930442 4.286165 5.297800 17 H 3.144596 2.164918 2.834197 4.018599 5.018412 6 7 8 9 10 6 C 0.000000 7 C 1.390163 0.000000 8 C 2.413168 1.390080 0.000000 9 H 3.388234 2.140343 1.082112 0.000000 10 H 2.141714 1.083190 2.148394 2.464760 0.000000 11 H 1.081653 2.153060 3.396099 4.283354 2.474329 12 Br 2.865216 4.164971 4.686057 5.768040 5.006769 13 H 3.403875 3.865323 3.389292 4.287425 4.948483 14 C 5.218245 4.397412 3.020183 2.696099 5.040302 15 H 6.211602 5.461380 4.083631 3.766994 6.125960 16 H 5.329293 4.316229 2.961206 2.333876 4.791317 17 H 5.148989 4.288738 3.024743 2.661254 4.848500 11 12 13 14 15 11 H 0.000000 12 Br 2.965795 0.000000 13 H 4.295962 2.986759 0.000000 14 C 6.274871 6.666124 4.105263 0.000000 15 H 7.280703 7.406438 4.638813 1.087867 0.000000 16 H 6.347487 7.103101 4.723728 1.093753 1.774038 17 H 6.154729 6.725478 4.401459 1.092373 1.786923 16 17 16 H 0.000000 17 H 1.761727 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0283889 0.4683161 0.3851344 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7538339434 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.84D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000075 0.000167 -0.000207 Rot= 1.000000 -0.000045 0.000016 -0.000037 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) = -2958.54854571 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000358390 0.002581158 -0.000742468 2 6 -0.000468970 -0.004630067 0.000970957 3 6 -0.000102931 0.004332233 -0.000113272 4 6 0.000162650 -0.002279141 -0.000143512 5 6 0.000034611 -0.000002060 0.000054473 6 6 0.000020072 0.000003779 -0.000051558 7 6 -0.000044221 0.000000459 0.000008148 8 6 0.000012434 -0.000009078 0.000018523 9 1 -0.000004583 -0.000002877 -0.000000435 10 1 0.000009017 0.000001079 -0.000000089 11 1 -0.000004565 -0.000002486 0.000008870 12 35 0.000007113 0.000005595 -0.000012405 13 1 -0.000000023 -0.000001482 0.000006673 14 6 0.000015632 0.000008939 0.000005847 15 1 -0.000007934 0.000006152 -0.000004456 16 1 0.000015584 -0.000004879 0.000002623 17 1 -0.000002276 -0.000007325 -0.000007917 ------------------------------------------------------------------- Cartesian Forces: Max 0.004630067 RMS 0.001028865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002285485 RMS 0.000396329 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.27D-07 DEPred=-3.93D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 6.89D-03 DXMaxT set to 4.18D-01 ITU= 0 1 0 Eigenvalues --- 0.00153 0.01340 0.01891 0.02150 0.02196 Eigenvalues --- 0.02205 0.02226 0.02239 0.02363 0.02638 Eigenvalues --- 0.03037 0.06730 0.07136 0.12198 0.14175 Eigenvalues --- 0.15580 0.15987 0.16015 0.16050 0.16192 Eigenvalues --- 0.17608 0.22012 0.22427 0.23565 0.23946 Eigenvalues --- 0.24112 0.25155 0.27668 0.31408 0.34000 Eigenvalues --- 0.34226 0.34869 0.35351 0.35513 0.35740 Eigenvalues --- 0.35789 0.36247 0.37315 0.42874 0.43740 Eigenvalues --- 0.46695 0.48093 0.50050 0.956281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.04612138D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.38508 -0.38508 Iteration 1 RMS(Cart)= 0.00047179 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29377 -0.00004 -0.00004 -0.00002 -0.00006 2.29371 R2 2.83859 0.00005 -0.00002 0.00019 0.00017 2.83876 R3 2.86193 -0.00002 0.00003 -0.00009 -0.00006 2.86187 R4 2.64279 -0.00002 -0.00007 0.00000 -0.00006 2.64272 R5 2.63845 0.00001 -0.00001 0.00005 0.00004 2.63849 R6 2.61351 0.00004 0.00003 0.00007 0.00010 2.61361 R7 2.04332 -0.00001 0.00002 -0.00004 -0.00002 2.04331 R8 2.62731 -0.00002 0.00000 -0.00007 -0.00007 2.62724 R9 3.62397 0.00001 -0.00009 0.00016 0.00006 3.62403 R10 2.62703 0.00003 0.00000 0.00007 0.00007 2.62710 R11 2.04403 0.00000 -0.00000 0.00000 0.00000 2.04403 R12 2.62687 -0.00001 -0.00003 -0.00001 -0.00004 2.62683 R13 2.04693 -0.00000 0.00002 -0.00001 0.00000 2.04694 R14 2.04490 0.00000 -0.00000 0.00001 0.00001 2.04490 R15 2.05577 0.00001 -0.00003 0.00005 0.00002 2.05579 R16 2.06689 0.00000 0.00002 -0.00003 -0.00001 2.06688 R17 2.06429 -0.00001 0.00004 -0.00005 -0.00001 2.06428 A1 2.10004 0.00001 -0.00013 0.00019 0.00006 2.10010 A2 2.11265 0.00003 0.00035 -0.00025 0.00010 2.11275 A3 2.07039 -0.00003 -0.00022 0.00006 -0.00016 2.07022 A4 2.05614 0.00000 -0.00006 0.00006 -0.00000 2.05614 A5 2.13973 -0.00001 -0.00003 0.00002 -0.00001 2.13971 A6 2.08701 0.00002 0.00009 -0.00007 0.00002 2.08703 A7 2.08542 -0.00000 -0.00008 0.00010 0.00001 2.08543 A8 2.07690 0.00000 -0.00002 0.00002 0.00000 2.07690 A9 2.12084 0.00000 0.00010 -0.00012 -0.00002 2.12082 A10 2.11828 -0.00001 0.00002 -0.00006 -0.00004 2.11824 A11 2.08505 -0.00001 -0.00006 0.00000 -0.00005 2.08500 A12 2.07986 0.00002 0.00004 0.00005 0.00009 2.07995 A13 2.07673 0.00001 0.00002 0.00000 0.00002 2.07675 A14 2.10070 0.00001 0.00008 -0.00000 0.00008 2.10078 A15 2.10575 -0.00001 -0.00010 0.00000 -0.00010 2.10565 A16 2.10220 0.00000 -0.00004 0.00004 0.00000 2.10220 A17 2.08494 -0.00001 -0.00003 -0.00005 -0.00008 2.08487 A18 2.09603 0.00001 0.00006 0.00001 0.00007 2.09610 A19 2.09640 -0.00001 -0.00002 0.00000 -0.00002 2.09638 A20 2.10242 0.00000 0.00004 -0.00005 -0.00000 2.10241 A21 2.08427 0.00001 -0.00002 0.00005 0.00003 2.08430 A22 1.89987 0.00001 -0.00002 0.00010 0.00008 1.89995 A23 1.92677 -0.00002 -0.00001 -0.00002 -0.00003 1.92674 A24 1.94193 0.00000 0.00006 -0.00017 -0.00010 1.94182 A25 1.89917 0.00001 0.00011 0.00003 0.00014 1.89931 A26 1.92142 -0.00001 -0.00013 0.00003 -0.00010 1.92132 A27 1.87428 0.00001 -0.00001 0.00002 0.00002 1.87429 D1 0.41888 -0.00229 -0.00000 0.00000 -0.00000 0.41888 D2 -2.74944 -0.00145 -0.00001 0.00012 0.00012 -2.74932 D3 -2.73868 -0.00122 0.00015 0.00003 0.00018 -2.73851 D4 0.37619 -0.00039 0.00014 0.00015 0.00029 0.37648 D5 -0.13330 0.00054 0.00098 0.00014 0.00112 -0.13218 D6 1.95022 0.00054 0.00110 0.00022 0.00132 1.95154 D7 -2.25373 0.00054 0.00112 0.00014 0.00126 -2.25247 D8 3.02438 -0.00054 0.00084 0.00010 0.00094 3.02532 D9 -1.17529 -0.00053 0.00095 0.00019 0.00114 -1.17414 D10 0.90396 -0.00054 0.00098 0.00010 0.00108 0.90503 D11 3.12543 0.00042 -0.00006 0.00010 0.00004 3.12547 D12 -0.02418 0.00048 -0.00005 0.00006 0.00001 -0.02417 D13 0.00973 -0.00039 -0.00005 -0.00002 -0.00007 0.00965 D14 -3.13989 -0.00033 -0.00004 -0.00006 -0.00010 -3.13999 D15 -3.14121 -0.00046 -0.00024 0.00020 -0.00003 -3.14124 D16 0.01539 -0.00051 0.00002 -0.00012 -0.00009 0.01530 D17 -0.02679 0.00039 -0.00024 0.00033 0.00008 -0.02671 D18 3.12981 0.00034 0.00001 0.00001 0.00003 3.12983 D19 0.00840 0.00015 0.00023 -0.00019 0.00005 0.00845 D20 -3.13192 0.00011 -0.00013 0.00021 0.00008 -3.13184 D21 -3.12497 0.00010 0.00022 -0.00014 0.00008 -3.12489 D22 0.01790 0.00005 -0.00014 0.00025 0.00011 0.01802 D23 -0.00936 0.00008 -0.00012 0.00009 -0.00003 -0.00940 D24 3.13607 -0.00002 -0.00031 0.00023 -0.00008 3.13599 D25 3.13095 0.00013 0.00024 -0.00031 -0.00007 3.13089 D26 -0.00679 0.00002 0.00005 -0.00017 -0.00011 -0.00691 D27 -0.00793 -0.00008 -0.00018 0.00022 0.00004 -0.00788 D28 3.13978 -0.00013 0.00002 -0.00001 0.00000 3.13979 D29 3.12981 0.00003 0.00001 0.00008 0.00009 3.12990 D30 -0.00567 -0.00003 0.00021 -0.00016 0.00005 -0.00562 D31 0.02601 -0.00016 0.00036 -0.00043 -0.00007 0.02594 D32 -3.13044 -0.00011 0.00011 -0.00012 -0.00001 -3.13045 D33 -3.12174 -0.00010 0.00016 -0.00019 -0.00003 -3.12177 D34 0.00500 -0.00006 -0.00009 0.00012 0.00003 0.00503 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002031 0.001800 NO RMS Displacement 0.000472 0.001200 YES Predicted change in Energy=-3.851314D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.041539 -0.552180 0.075872 2 6 0 0.010076 -0.193547 1.235033 3 6 0 1.274779 -0.126646 2.042918 4 6 0 2.482331 0.021801 1.353353 5 6 0 3.665973 0.106577 2.063752 6 6 0 3.683179 0.037355 3.452199 7 6 0 2.480777 -0.109038 4.134443 8 6 0 1.279443 -0.175526 3.438284 9 1 0 0.352330 -0.279133 3.986647 10 1 0 2.485591 -0.165478 5.216153 11 1 0 4.618825 0.100261 3.991256 12 35 0 5.319882 0.326328 1.118193 13 1 0 2.467669 0.060040 0.272857 14 6 0 -1.297973 0.174655 1.903582 15 1 0 -2.085397 0.186402 1.153046 16 1 0 -1.553627 -0.560732 2.671781 17 1 0 -1.231993 1.148860 2.393318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213780 0.000000 3 C 2.360346 1.502208 0.000000 4 C 2.814050 2.484436 1.398470 0.000000 5 C 4.185946 3.760642 2.402630 1.383062 0.000000 6 C 5.000868 4.296606 2.795238 2.418146 1.390278 7 C 4.755866 3.810260 2.414377 2.784166 2.395608 8 C 3.602789 2.542820 1.396230 2.415122 2.768474 9 H 3.932596 2.774138 2.156907 3.400250 3.850522 10 H 5.704859 4.688099 3.396615 3.867338 3.377121 11 H 6.058668 5.378072 3.876874 3.395482 2.150172 12 Br 5.451524 5.336474 4.174105 2.863517 1.917756 13 H 2.509925 2.651387 2.142650 1.081272 2.155319 14 C 2.379728 1.514438 2.594080 3.823194 4.966995 15 H 2.495929 2.131218 3.490080 4.575080 5.823574 16 H 3.046863 2.155049 2.929809 4.285622 5.297096 17 H 3.144197 2.164813 2.834361 4.018457 5.018469 6 7 8 9 10 6 C 0.000000 7 C 1.390201 0.000000 8 C 2.413185 1.390059 0.000000 9 H 3.388267 2.140342 1.082115 0.000000 10 H 2.141703 1.083192 2.148421 2.464833 0.000000 11 H 1.081653 2.153034 3.396073 4.283333 2.474202 12 Br 2.865289 4.165072 4.686131 5.768117 5.006831 13 H 3.403849 3.865308 3.389292 4.287415 4.948469 14 C 5.218136 4.397292 3.020100 2.696031 5.040255 15 H 6.211666 5.461315 4.083559 3.766767 6.125895 16 H 5.328311 4.315070 2.960100 2.332562 4.790129 17 H 5.149329 4.289346 3.025436 2.662319 4.849362 11 12 13 14 15 11 H 0.000000 12 Br 2.965987 0.000000 13 H 4.295996 2.986741 0.000000 14 C 6.274744 6.666021 4.105174 0.000000 15 H 7.280759 7.406683 4.639085 1.087879 0.000000 16 H 6.346424 7.102509 4.723453 1.093747 1.774132 17 H 6.155082 6.725293 4.401066 1.092369 1.786869 16 17 16 H 0.000000 17 H 1.761730 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0282701 0.4683128 0.3851312 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7484447619 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.84D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000036 0.000184 -0.000041 Rot= 1.000000 -0.000038 0.000000 -0.000025 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) = -2958.54854575 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000363399 0.002565072 -0.000770393 2 6 -0.000432482 -0.004593872 0.001023695 3 6 -0.000135667 0.004308017 -0.000124418 4 6 0.000195985 -0.002274884 -0.000130404 5 6 0.000009529 -0.000000974 0.000017334 6 6 0.000009477 0.000000502 -0.000020806 7 6 -0.000017025 -0.000000616 -0.000000891 8 6 0.000006449 0.000000118 0.000008906 9 1 0.000000960 -0.000003095 -0.000000211 10 1 0.000002291 -0.000000125 -0.000001641 11 1 -0.000000422 0.000001509 0.000001984 12 35 -0.000002322 0.000001717 -0.000000751 13 1 0.000000462 0.000001542 0.000000492 14 6 -0.000002602 0.000000346 -0.000005325 15 1 -0.000002257 -0.000001345 0.000001131 16 1 0.000002069 0.000000361 0.000000668 17 1 0.000002155 -0.000004275 0.000000630 ------------------------------------------------------------------- Cartesian Forces: Max 0.004593872 RMS 0.001023916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002282538 RMS 0.000395648 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.39D-08 DEPred=-3.85D-08 R= 1.14D+00 Trust test= 1.14D+00 RLast= 2.89D-03 DXMaxT set to 4.18D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00140 0.01370 0.01892 0.02152 0.02197 Eigenvalues --- 0.02206 0.02226 0.02240 0.02366 0.02643 Eigenvalues --- 0.03025 0.06733 0.07071 0.12201 0.13759 Eigenvalues --- 0.15363 0.15998 0.16013 0.16046 0.16157 Eigenvalues --- 0.17724 0.21384 0.22477 0.23390 0.23674 Eigenvalues --- 0.24071 0.25752 0.27932 0.31437 0.33498 Eigenvalues --- 0.34167 0.34318 0.34948 0.35461 0.35654 Eigenvalues --- 0.35791 0.36095 0.37547 0.42854 0.44227 Eigenvalues --- 0.46729 0.48121 0.49509 0.946021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.56921206D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30250 -0.28652 -0.01599 Iteration 1 RMS(Cart)= 0.00014203 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29371 -0.00001 -0.00002 -0.00000 -0.00002 2.29369 R2 2.83876 0.00001 0.00005 0.00001 0.00006 2.83882 R3 2.86187 -0.00000 -0.00002 0.00001 -0.00001 2.86186 R4 2.64272 -0.00001 -0.00002 0.00000 -0.00002 2.64271 R5 2.63849 -0.00000 0.00001 0.00000 0.00001 2.63851 R6 2.61361 0.00001 0.00003 -0.00001 0.00002 2.61363 R7 2.04331 -0.00000 -0.00000 0.00000 -0.00000 2.04331 R8 2.62724 -0.00001 -0.00002 -0.00003 -0.00005 2.62720 R9 3.62403 -0.00000 0.00002 -0.00003 -0.00001 3.62402 R10 2.62710 0.00001 0.00002 0.00001 0.00003 2.62713 R11 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R12 2.62683 -0.00001 -0.00001 -0.00001 -0.00002 2.62681 R13 2.04694 -0.00000 0.00000 -0.00001 -0.00000 2.04693 R14 2.04490 -0.00000 0.00000 -0.00000 -0.00000 2.04490 R15 2.05579 0.00000 0.00001 -0.00000 0.00000 2.05580 R16 2.06688 -0.00000 -0.00000 -0.00000 -0.00001 2.06688 R17 2.06428 -0.00000 -0.00000 -0.00000 -0.00000 2.06427 A1 2.10010 -0.00001 0.00001 -0.00002 -0.00000 2.10010 A2 2.11275 0.00002 0.00005 -0.00002 0.00002 2.11277 A3 2.07022 0.00000 -0.00006 0.00004 -0.00002 2.07020 A4 2.05614 -0.00000 -0.00000 -0.00003 -0.00003 2.05611 A5 2.13971 0.00001 -0.00001 0.00004 0.00004 2.13975 A6 2.08703 0.00002 0.00001 -0.00002 -0.00001 2.08703 A7 2.08543 -0.00000 0.00000 0.00002 0.00002 2.08545 A8 2.07690 0.00000 0.00000 -0.00001 -0.00001 2.07690 A9 2.12082 0.00000 -0.00000 -0.00001 -0.00001 2.12081 A10 2.11824 -0.00000 -0.00001 -0.00000 -0.00001 2.11823 A11 2.08500 -0.00000 -0.00002 -0.00000 -0.00002 2.08498 A12 2.07995 0.00000 0.00003 0.00000 0.00003 2.07998 A13 2.07675 0.00000 0.00001 -0.00001 -0.00000 2.07675 A14 2.10078 0.00000 0.00003 0.00000 0.00003 2.10081 A15 2.10565 -0.00000 -0.00003 0.00001 -0.00003 2.10562 A16 2.10220 0.00000 -0.00000 0.00002 0.00002 2.10222 A17 2.08487 -0.00000 -0.00002 -0.00001 -0.00003 2.08483 A18 2.09610 -0.00000 0.00002 -0.00001 0.00002 2.09612 A19 2.09638 -0.00001 -0.00001 -0.00001 -0.00001 2.09636 A20 2.10241 0.00001 0.00000 0.00001 0.00001 2.10242 A21 2.08430 0.00000 0.00001 -0.00000 0.00000 2.08430 A22 1.89995 0.00000 0.00002 0.00002 0.00004 1.89999 A23 1.92674 -0.00000 -0.00001 0.00002 0.00001 1.92675 A24 1.94182 -0.00000 -0.00003 -0.00003 -0.00006 1.94177 A25 1.89931 -0.00000 0.00005 -0.00001 0.00003 1.89934 A26 1.92132 0.00000 -0.00004 0.00003 -0.00000 1.92132 A27 1.87429 -0.00000 0.00000 -0.00003 -0.00002 1.87427 D1 0.41888 -0.00228 -0.00000 0.00000 -0.00000 0.41888 D2 -2.74932 -0.00145 0.00003 -0.00006 -0.00003 -2.74935 D3 -2.73851 -0.00122 0.00006 -0.00004 0.00002 -2.73849 D4 0.37648 -0.00039 0.00009 -0.00010 -0.00001 0.37647 D5 -0.13218 0.00053 0.00038 0.00001 0.00039 -0.13180 D6 1.95154 0.00054 0.00045 0.00001 0.00046 1.95200 D7 -2.25247 0.00053 0.00043 -0.00003 0.00040 -2.25207 D8 3.02532 -0.00053 0.00032 0.00004 0.00036 3.02569 D9 -1.17414 -0.00053 0.00039 0.00005 0.00044 -1.17371 D10 0.90503 -0.00054 0.00037 0.00001 0.00038 0.90541 D11 3.12547 0.00042 0.00001 -0.00004 -0.00003 3.12545 D12 -0.02417 0.00048 0.00000 -0.00003 -0.00003 -0.02420 D13 0.00965 -0.00038 -0.00002 0.00002 -0.00000 0.00965 D14 -3.13999 -0.00033 -0.00003 0.00003 -0.00000 -3.14000 D15 -3.14124 -0.00046 -0.00002 0.00008 0.00006 -3.14118 D16 0.01530 -0.00050 -0.00003 0.00009 0.00006 0.01536 D17 -0.02671 0.00039 0.00002 0.00001 0.00003 -0.02668 D18 3.12983 0.00034 0.00001 0.00003 0.00004 3.12987 D19 0.00845 0.00015 0.00002 -0.00005 -0.00002 0.00842 D20 -3.13184 0.00010 0.00002 -0.00002 0.00000 -3.13184 D21 -3.12489 0.00009 0.00003 -0.00006 -0.00002 -3.12491 D22 0.01802 0.00005 0.00003 -0.00003 0.00000 0.01802 D23 -0.00940 0.00008 -0.00001 0.00004 0.00002 -0.00937 D24 3.13599 -0.00002 -0.00004 0.00007 0.00003 3.13603 D25 3.13089 0.00013 -0.00001 0.00001 -0.00000 3.13089 D26 -0.00691 0.00002 -0.00003 0.00004 0.00001 -0.00690 D27 -0.00788 -0.00008 0.00001 -0.00000 0.00000 -0.00788 D28 3.13979 -0.00013 0.00000 0.00000 0.00000 3.13979 D29 3.12990 0.00003 0.00003 -0.00003 -0.00001 3.12990 D30 -0.00562 -0.00003 0.00002 -0.00003 -0.00001 -0.00562 D31 0.02594 -0.00016 -0.00001 -0.00002 -0.00003 0.02591 D32 -3.13045 -0.00011 0.00000 -0.00004 -0.00004 -3.13049 D33 -3.12177 -0.00010 -0.00000 -0.00003 -0.00003 -3.12180 D34 0.00503 -0.00006 0.00000 -0.00004 -0.00004 0.00499 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000639 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-8.880478D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2138 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5144 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3985 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3962 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0813 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3902 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0879 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3269 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.0517 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.6151 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8079 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.5964 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5783 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4863 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.9978 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.5143 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3662 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4615 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1723 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9892 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3658 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6447 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4474 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.454 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0977 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1135 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4594 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.4216 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.8589 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.394 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.2583 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.8223 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.0837 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.3891 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 24.0 -DE/DX = -0.0023 ! ! D2 D(1,2,3,8) -157.5245 -DE/DX = -0.0015 ! ! D3 D(14,2,3,4) -156.9048 -DE/DX = -0.0012 ! ! D4 D(14,2,3,8) 21.5707 -DE/DX = -0.0004 ! ! D5 D(1,2,14,15) -7.5734 -DE/DX = 0.0005 ! ! D6 D(1,2,14,16) 111.8149 -DE/DX = 0.0005 ! ! D7 D(1,2,14,17) -129.0571 -DE/DX = 0.0005 ! ! D8 D(3,2,14,15) 173.3382 -DE/DX = -0.0005 ! ! D9 D(3,2,14,16) -67.2735 -DE/DX = -0.0005 ! ! D10 D(3,2,14,17) 51.8546 -DE/DX = -0.0005 ! ! D11 D(2,3,4,5) 179.0764 -DE/DX = 0.0004 ! ! D12 D(2,3,4,13) -1.385 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) 0.5532 -DE/DX = -0.0004 ! ! D14 D(8,3,4,13) -179.9082 -DE/DX = -0.0003 ! ! D15 D(2,3,8,7) -179.9798 -DE/DX = -0.0005 ! ! D16 D(2,3,8,9) 0.8766 -DE/DX = -0.0005 ! ! D17 D(4,3,8,7) -1.5303 -DE/DX = 0.0004 ! ! D18 D(4,3,8,9) 179.3261 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) 0.4839 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.441 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.0428 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.0323 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.5383 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.6793 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.3868 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.3957 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4516 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.8965 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.3301 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.3217 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.486 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.3615 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.8644 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.2881 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01379595 RMS(Int)= 0.00897798 Iteration 2 RMS(Cart)= 0.00021092 RMS(Int)= 0.00897687 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00897687 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897687 Iteration 1 RMS(Cart)= 0.00791283 RMS(Int)= 0.00514424 Iteration 2 RMS(Cart)= 0.00453690 RMS(Int)= 0.00573884 Iteration 3 RMS(Cart)= 0.00259991 RMS(Int)= 0.00651749 Iteration 4 RMS(Cart)= 0.00148947 RMS(Int)= 0.00706116 Iteration 5 RMS(Cart)= 0.00085317 RMS(Int)= 0.00739708 Iteration 6 RMS(Cart)= 0.00048865 RMS(Int)= 0.00759636 Iteration 7 RMS(Cart)= 0.00027986 RMS(Int)= 0.00771256 Iteration 8 RMS(Cart)= 0.00016028 RMS(Int)= 0.00777975 Iteration 9 RMS(Cart)= 0.00009179 RMS(Int)= 0.00781843 Iteration 10 RMS(Cart)= 0.00005257 RMS(Int)= 0.00784065 Iteration 11 RMS(Cart)= 0.00003010 RMS(Int)= 0.00785340 Iteration 12 RMS(Cart)= 0.00001724 RMS(Int)= 0.00786070 Iteration 13 RMS(Cart)= 0.00000987 RMS(Int)= 0.00786489 Iteration 14 RMS(Cart)= 0.00000565 RMS(Int)= 0.00786729 Iteration 15 RMS(Cart)= 0.00000324 RMS(Int)= 0.00786866 Iteration 16 RMS(Cart)= 0.00000185 RMS(Int)= 0.00786945 Iteration 17 RMS(Cart)= 0.00000106 RMS(Int)= 0.00786990 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00787016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.022529 -0.630924 0.097291 2 6 0 0.009107 -0.206652 1.234614 3 6 0 1.275150 -0.155189 2.041604 4 6 0 2.479931 0.025057 1.354426 5 6 0 3.662496 0.119963 2.065323 6 6 0 3.681232 0.038241 3.452883 7 6 0 2.480723 -0.126924 4.133928 8 6 0 1.280355 -0.203806 3.437157 9 1 0 0.354207 -0.317347 3.985188 10 1 0 2.485923 -0.187555 5.215408 11 1 0 4.615920 0.110409 3.992452 12 35 0 5.312365 0.375365 1.121615 13 1 0 2.464295 0.077082 0.274512 14 6 0 -1.290052 0.200551 1.897958 15 1 0 -2.082595 0.193759 1.152743 16 1 0 -1.548400 -0.503308 2.694370 17 1 0 -1.209781 1.191279 2.351215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213957 0.000000 3 C 2.361300 1.502247 0.000000 4 C 2.837168 2.484555 1.398642 0.000000 5 C 4.205513 3.760852 2.403267 1.383056 0.000000 6 C 5.009381 4.297115 2.796132 2.418021 1.390091 7 C 4.753018 3.810678 2.414959 2.783655 2.395134 8 C 3.594337 2.543083 1.396409 2.414358 2.767914 9 H 3.914599 2.774347 2.156838 3.399537 3.849922 10 H 5.697369 4.688465 3.397065 3.866837 3.376674 11 H 6.068039 5.378562 3.877769 3.395426 2.150101 12 Br 5.481261 5.336297 4.174563 2.863495 1.917780 13 H 2.548510 2.651462 2.142575 1.081279 2.155117 14 C 2.378366 1.514481 2.593732 3.813003 4.956031 15 H 2.495121 2.131255 3.490887 4.570096 5.817588 16 H 3.037914 2.155161 2.918857 4.278092 5.285604 17 H 3.149473 2.164877 2.843187 3.995952 4.996852 6 7 8 9 10 6 C 0.000000 7 C 1.390080 0.000000 8 C 2.413099 1.390067 0.000000 9 H 3.388051 2.140200 1.082119 0.000000 10 H 2.141552 1.083191 2.148450 2.464650 0.000000 11 H 1.081658 2.153000 3.396039 4.283133 2.474125 12 Br 2.865145 4.164675 4.685539 5.767428 5.006476 13 H 3.403599 3.864839 3.388647 4.286859 4.948025 14 C 5.211315 4.396083 3.023182 2.707089 5.041238 15 H 6.207781 5.460237 4.084855 3.771204 6.125521 16 H 5.312031 4.295094 2.939948 2.306666 4.767714 17 H 5.144432 4.305293 3.053900 2.718801 4.874732 11 12 13 14 15 11 H 0.000000 12 Br 2.965963 0.000000 13 H 4.295774 2.986312 0.000000 14 C 6.267020 6.650201 4.092181 0.000000 15 H 7.276057 7.397256 4.632398 1.087896 0.000000 16 H 6.329338 7.093358 4.721682 1.093816 1.774226 17 H 6.148230 6.687003 4.364969 1.092440 1.786949 16 17 16 H 0.000000 17 H 1.761829 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0233786 0.4673796 0.3855018 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5897049219 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.89D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.008053 -0.033241 0.007561 Rot= 0.999985 -0.000841 -0.000305 -0.005339 Ang= -0.62 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) = -2958.54778143 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001503333 0.004980847 -0.001510539 2 6 -0.002127978 -0.011736786 0.002998931 3 6 0.000288502 0.009291357 -0.000298092 4 6 -0.000219444 -0.003612718 -0.000507659 5 6 0.000281741 -0.000065702 0.000091775 6 6 0.000119732 0.000206187 -0.000099796 7 6 -0.000142368 -0.000175995 -0.000122835 8 6 -0.000180765 -0.000701648 0.000009073 9 1 0.000029772 -0.000082143 0.000019292 10 1 -0.000032939 -0.000043407 -0.000007109 11 1 -0.000002914 -0.000028917 -0.000017947 12 35 -0.000047317 0.000024739 -0.000010775 13 1 0.000179447 -0.000064135 -0.000081296 14 6 0.000311882 0.002028227 -0.000448156 15 1 -0.000031346 0.000015527 0.000006383 16 1 0.000294759 -0.000039332 -0.000221946 17 1 -0.000224098 0.000003899 0.000200699 ------------------------------------------------------------------- Cartesian Forces: Max 0.011736786 RMS 0.002367812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003955753 RMS 0.000753779 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.01370 0.01891 0.02153 0.02197 Eigenvalues --- 0.02206 0.02226 0.02240 0.02367 0.02645 Eigenvalues --- 0.03034 0.06733 0.07071 0.12199 0.13756 Eigenvalues --- 0.15366 0.15997 0.16013 0.16046 0.16157 Eigenvalues --- 0.17723 0.21368 0.22476 0.23385 0.23658 Eigenvalues --- 0.24068 0.25720 0.27896 0.31434 0.33494 Eigenvalues --- 0.34167 0.34318 0.34947 0.35461 0.35654 Eigenvalues --- 0.35791 0.36094 0.37546 0.42850 0.44222 Eigenvalues --- 0.46728 0.48120 0.49507 0.946021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.69924634D-04 EMin= 1.40343063D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02538986 RMS(Int)= 0.00033704 Iteration 2 RMS(Cart)= 0.00067675 RMS(Int)= 0.00006805 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00006805 Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000441 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000633 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000685 Iteration 5 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29405 -0.00031 0.00000 -0.00093 -0.00093 2.29312 R2 2.83884 -0.00016 0.00000 0.00049 0.00049 2.83932 R3 2.86195 0.00004 0.00000 -0.00035 -0.00035 2.86161 R4 2.64305 -0.00011 0.00000 -0.00099 -0.00098 2.64207 R5 2.63883 -0.00015 0.00000 -0.00047 -0.00046 2.63837 R6 2.61360 0.00015 0.00000 0.00091 0.00090 2.61450 R7 2.04332 0.00008 0.00000 0.00011 0.00011 2.04343 R8 2.62689 -0.00004 0.00000 -0.00067 -0.00068 2.62621 R9 3.62408 -0.00003 0.00000 -0.00056 -0.00056 3.62352 R10 2.62687 0.00023 0.00000 0.00080 0.00079 2.62766 R11 2.04404 -0.00001 0.00000 -0.00002 -0.00002 2.04402 R12 2.62685 -0.00008 0.00000 -0.00038 -0.00038 2.62647 R13 2.04693 -0.00000 0.00000 -0.00005 -0.00005 2.04688 R14 2.04491 -0.00001 0.00000 0.00018 0.00018 2.04509 R15 2.05583 0.00002 0.00000 0.00012 0.00012 2.05595 R16 2.06701 -0.00021 0.00000 -0.00016 -0.00016 2.06685 R17 2.06441 0.00007 0.00000 -0.00027 -0.00027 2.06415 A1 2.10126 -0.00079 0.00000 -0.00132 -0.00163 2.09963 A2 2.11041 0.00080 0.00000 0.00500 0.00469 2.11510 A3 2.06968 0.00016 0.00000 -0.00107 -0.00138 2.06830 A4 2.05606 -0.00034 0.00000 -0.00014 -0.00029 2.05576 A5 2.13982 0.00009 0.00000 -0.00014 -0.00029 2.13953 A6 2.08552 0.00034 0.00000 0.00196 0.00186 2.08738 A7 2.08613 -0.00010 0.00000 -0.00075 -0.00073 2.08540 A8 2.07652 0.00023 0.00000 0.00225 0.00224 2.07876 A9 2.12048 -0.00013 0.00000 -0.00150 -0.00150 2.11898 A10 2.11830 -0.00009 0.00000 -0.00016 -0.00017 2.11813 A11 2.08495 -0.00001 0.00000 -0.00049 -0.00049 2.08446 A12 2.07993 0.00011 0.00000 0.00066 0.00066 2.08059 A13 2.07646 0.00002 0.00000 0.00008 0.00006 2.07651 A14 2.10093 -0.00002 0.00000 0.00014 0.00014 2.10108 A15 2.10576 0.00000 0.00000 -0.00018 -0.00018 2.10559 A16 2.10222 0.00009 0.00000 0.00050 0.00049 2.10271 A17 2.08480 -0.00001 0.00000 -0.00032 -0.00032 2.08448 A18 2.09614 -0.00009 0.00000 -0.00017 -0.00017 2.09597 A19 2.09698 -0.00023 0.00000 -0.00124 -0.00122 2.09576 A20 2.10203 0.00015 0.00000 0.00025 0.00024 2.10226 A21 2.08405 0.00008 0.00000 0.00098 0.00097 2.08502 A22 1.89993 0.00006 0.00000 0.00183 0.00183 1.90176 A23 1.92677 -0.00058 0.00000 -0.00072 -0.00072 1.92605 A24 1.94178 0.00050 0.00000 -0.00123 -0.00123 1.94055 A25 1.89935 0.00012 0.00000 -0.00093 -0.00093 1.89841 A26 1.92133 -0.00011 0.00000 0.00220 0.00220 1.92354 A27 1.87427 -0.00001 0.00000 -0.00117 -0.00118 1.87310 D1 0.52360 -0.00396 0.00000 0.00000 0.00001 0.52360 D2 -2.68273 -0.00229 0.00000 0.03028 0.03029 -2.65244 D3 -2.68248 -0.00094 0.00000 0.04598 0.04591 -2.63657 D4 0.39438 0.00072 0.00000 0.07627 0.07620 0.47058 D5 -0.15627 0.00157 0.00000 0.01329 0.01334 -0.14293 D6 1.92750 0.00142 0.00000 0.01284 0.01289 1.94040 D7 -2.27654 0.00135 0.00000 0.01011 0.01016 -2.26637 D8 3.05016 -0.00140 0.00000 -0.03270 -0.03274 3.01741 D9 -1.14926 -0.00156 0.00000 -0.03314 -0.03319 -1.18245 D10 0.92989 -0.00162 0.00000 -0.03588 -0.03592 0.89397 D11 3.10619 0.00082 0.00000 0.01384 0.01385 3.12005 D12 -0.04598 0.00091 0.00000 0.01470 0.01472 -0.03126 D13 0.02725 -0.00078 0.00000 -0.01539 -0.01541 0.01184 D14 -3.12492 -0.00069 0.00000 -0.01453 -0.01455 -3.13947 D15 -3.12027 -0.00092 0.00000 -0.01810 -0.01811 -3.13839 D16 0.03846 -0.00094 0.00000 -0.01715 -0.01716 0.02130 D17 -0.04447 0.00074 0.00000 0.01260 0.01262 -0.03185 D18 3.11427 0.00073 0.00000 0.01355 0.01357 3.12784 D19 0.00146 0.00032 0.00000 0.00806 0.00805 0.00951 D20 -3.13660 0.00023 0.00000 0.00606 0.00606 -3.13054 D21 -3.12928 0.00023 0.00000 0.00714 0.00714 -3.12213 D22 0.01585 0.00014 0.00000 0.00515 0.00515 0.02100 D23 -0.01305 0.00019 0.00000 0.00231 0.00231 -0.01074 D24 3.13714 -0.00008 0.00000 -0.00177 -0.00177 3.13537 D25 3.12502 0.00028 0.00000 0.00430 0.00430 3.12932 D26 -0.00798 0.00001 0.00000 0.00022 0.00022 -0.00776 D27 -0.00431 -0.00024 0.00000 -0.00524 -0.00524 -0.00954 D28 -3.13734 -0.00032 0.00000 -0.00652 -0.00652 3.13932 D29 3.12867 0.00003 0.00000 -0.00115 -0.00115 3.12752 D30 -0.00437 -0.00005 0.00000 -0.00243 -0.00243 -0.00680 D31 0.03311 -0.00024 0.00000 -0.00227 -0.00227 0.03084 D32 -3.12545 -0.00022 0.00000 -0.00322 -0.00322 -3.12867 D33 -3.11709 -0.00016 0.00000 -0.00098 -0.00098 -3.11808 D34 0.00753 -0.00014 0.00000 -0.00193 -0.00193 0.00560 Item Value Threshold Converged? Maximum Force 0.001395 0.000450 NO RMS Force 0.000316 0.000300 NO Maximum Displacement 0.090239 0.001800 NO RMS Displacement 0.025436 0.001200 NO Predicted change in Energy=-1.373895D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.024946 -0.678677 0.115002 2 6 0 0.005523 -0.238569 1.245676 3 6 0 1.272216 -0.158353 2.049774 4 6 0 2.472675 0.028709 1.357921 5 6 0 3.657119 0.133303 2.065251 6 6 0 3.681585 0.045125 3.451965 7 6 0 2.485354 -0.139413 4.136404 8 6 0 1.282887 -0.222784 3.444413 9 1 0 0.360229 -0.354471 3.994454 10 1 0 2.496099 -0.211268 5.217129 11 1 0 4.617412 0.123355 3.988691 12 35 0 5.300311 0.408119 1.115965 13 1 0 2.454914 0.079406 0.277921 14 6 0 -1.287986 0.217513 1.887488 15 1 0 -2.075749 0.213084 1.137107 16 1 0 -1.570201 -0.460425 2.698046 17 1 0 -1.183929 1.215346 2.319482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213464 0.000000 3 C 2.360035 1.502505 0.000000 4 C 2.834893 2.484125 1.398125 0.000000 5 C 4.201841 3.760871 2.402721 1.383534 0.000000 6 C 5.003022 4.296700 2.795103 2.418007 1.389730 7 C 4.745112 3.809948 2.413728 2.783594 2.395220 8 C 3.588208 2.542903 1.396168 2.415015 2.768730 9 H 3.907388 2.773993 2.156842 3.400083 3.850875 10 H 5.688301 4.687873 3.396001 3.866733 3.376541 11 H 6.061309 5.378164 3.876737 3.395557 2.149856 12 Br 5.478370 5.335711 4.173540 2.863219 1.917484 13 H 2.550682 2.652767 2.143541 1.081335 2.154705 14 C 2.380893 1.514298 2.592730 3.802454 4.949016 15 H 2.500570 2.132479 3.489956 4.557511 5.808063 16 H 3.043722 2.154415 2.931013 4.287194 5.298851 17 H 3.147766 2.163729 2.827090 3.962759 4.967011 6 7 8 9 10 6 C 0.000000 7 C 1.390496 0.000000 8 C 2.413625 1.389866 0.000000 9 H 3.389009 2.140691 1.082213 0.000000 10 H 2.141709 1.083164 2.148147 2.465234 0.000000 11 H 1.081650 2.153262 3.396337 4.283919 2.474065 12 Br 2.865124 4.164952 4.686086 5.768159 5.006674 13 H 3.403006 3.864802 3.389932 4.288190 4.947925 14 C 5.212864 4.407166 3.037642 2.735523 5.058622 15 H 6.207550 5.470255 4.098058 3.797439 6.142348 16 H 5.329656 4.315025 2.958656 2.327759 4.789849 17 H 5.130805 4.312796 3.069018 2.766637 4.896344 11 12 13 14 15 11 H 0.000000 12 Br 2.966478 0.000000 13 H 4.295130 2.984402 0.000000 14 C 6.268783 6.636056 4.076651 0.000000 15 H 7.275849 7.378668 4.613347 1.087962 0.000000 16 H 6.347686 7.103610 4.727575 1.093732 1.773618 17 H 6.134677 6.644204 4.324293 1.092299 1.788262 16 17 16 H 0.000000 17 H 1.760887 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0146320 0.4679372 0.3863929 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6816251790 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.90D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.013507 -0.028290 0.010235 Rot= 0.999992 0.000010 -0.000905 -0.003875 Ang= 0.46 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 Symmetry not 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) = -2958.54791792 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000631509 0.003078664 -0.001210435 2 6 -0.000746584 -0.005655858 0.001589734 3 6 -0.000160786 0.005364344 -0.000180973 4 6 0.000231664 -0.002825231 -0.000295766 5 6 -0.000031915 0.000019139 -0.000095069 6 6 -0.000072981 -0.000005128 0.000174523 7 6 0.000130873 0.000008608 0.000019585 8 6 -0.000074909 -0.000033483 -0.000109273 9 1 -0.000045091 0.000011999 0.000005076 10 1 -0.000012416 -0.000007218 0.000027757 11 1 -0.000010035 -0.000015951 -0.000005415 12 35 0.000040916 0.000004532 -0.000020118 13 1 0.000009239 0.000002242 0.000005740 14 6 0.000096358 0.000030355 0.000055327 15 1 0.000023391 0.000020558 -0.000016328 16 1 0.000030871 -0.000029383 0.000053405 17 1 -0.000040105 0.000031811 0.000002232 ------------------------------------------------------------------- Cartesian Forces: Max 0.005655858 RMS 0.001279426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002832993 RMS 0.000493882 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.36D-04 DEPred=-1.37D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 7.0228D-01 3.6656D-01 Trust test= 9.93D-01 RLast= 1.22D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.01361 0.01898 0.02155 0.02198 Eigenvalues --- 0.02206 0.02228 0.02240 0.02369 0.02648 Eigenvalues --- 0.03032 0.06723 0.07083 0.12200 0.13753 Eigenvalues --- 0.15347 0.15986 0.16012 0.16046 0.16153 Eigenvalues --- 0.17721 0.21395 0.22479 0.23390 0.23667 Eigenvalues --- 0.24079 0.25724 0.28020 0.31444 0.33503 Eigenvalues --- 0.34167 0.34325 0.34947 0.35460 0.35655 Eigenvalues --- 0.35791 0.36094 0.37552 0.42845 0.44211 Eigenvalues --- 0.46729 0.48121 0.49516 0.946081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.29231398D-07 EMin= 1.40897754D-03 Quartic linear search produced a step of 0.00802. Iteration 1 RMS(Cart)= 0.00230064 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000605 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29312 0.00002 -0.00001 -0.00003 -0.00004 2.29308 R2 2.83932 -0.00011 0.00000 -0.00014 -0.00013 2.83919 R3 2.86161 -0.00004 -0.00000 -0.00014 -0.00014 2.86147 R4 2.64207 -0.00005 -0.00001 -0.00008 -0.00008 2.64199 R5 2.63837 -0.00006 -0.00000 -0.00012 -0.00012 2.63825 R6 2.61450 0.00004 0.00001 0.00006 0.00007 2.61457 R7 2.04343 -0.00001 0.00000 -0.00002 -0.00002 2.04341 R8 2.62621 0.00018 -0.00001 0.00035 0.00034 2.62655 R9 3.62352 0.00005 -0.00000 0.00024 0.00024 3.62376 R10 2.62766 -0.00007 0.00001 -0.00017 -0.00017 2.62749 R11 2.04402 -0.00001 -0.00000 -0.00003 -0.00003 2.04399 R12 2.62647 0.00005 -0.00000 0.00014 0.00014 2.62661 R13 2.04688 0.00003 -0.00000 0.00007 0.00007 2.04695 R14 2.04509 0.00004 0.00000 0.00006 0.00006 2.04515 R15 2.05595 -0.00001 0.00000 -0.00001 -0.00001 2.05594 R16 2.06685 0.00005 -0.00000 0.00004 0.00004 2.06689 R17 2.06415 0.00003 -0.00000 0.00013 0.00013 2.06427 A1 2.09963 0.00000 -0.00001 0.00001 -0.00001 2.09962 A2 2.11510 0.00020 0.00004 0.00061 0.00064 2.11574 A3 2.06830 -0.00018 -0.00001 -0.00061 -0.00062 2.06768 A4 2.05576 0.00009 -0.00000 0.00027 0.00027 2.05604 A5 2.13953 -0.00018 -0.00000 -0.00052 -0.00053 2.13900 A6 2.08738 0.00012 0.00001 0.00026 0.00027 2.08766 A7 2.08540 -0.00009 -0.00001 -0.00028 -0.00029 2.08512 A8 2.07876 0.00006 0.00002 0.00023 0.00025 2.07901 A9 2.11898 0.00004 -0.00001 0.00005 0.00004 2.11901 A10 2.11813 0.00000 -0.00000 0.00006 0.00006 2.11819 A11 2.08446 0.00001 -0.00000 0.00000 -0.00000 2.08446 A12 2.08059 -0.00001 0.00001 -0.00006 -0.00006 2.08054 A13 2.07651 0.00002 0.00000 0.00009 0.00009 2.07660 A14 2.10108 -0.00001 0.00000 -0.00005 -0.00005 2.10103 A15 2.10559 -0.00001 -0.00000 -0.00004 -0.00004 2.10555 A16 2.10271 -0.00005 0.00000 -0.00019 -0.00018 2.10253 A17 2.08448 0.00004 -0.00000 0.00017 0.00017 2.08464 A18 2.09597 0.00001 -0.00000 0.00002 0.00002 2.09599 A19 2.09576 0.00000 -0.00001 0.00005 0.00004 2.09580 A20 2.10226 -0.00002 0.00000 -0.00009 -0.00009 2.10217 A21 2.08502 0.00001 0.00001 0.00005 0.00005 2.08507 A22 1.90176 -0.00003 0.00001 -0.00003 -0.00001 1.90174 A23 1.92605 -0.00005 -0.00001 0.00030 0.00030 1.92634 A24 1.94055 0.00006 -0.00001 -0.00031 -0.00032 1.94023 A25 1.89841 0.00005 -0.00001 0.00053 0.00052 1.89894 A26 1.92354 -0.00003 0.00002 -0.00036 -0.00034 1.92320 A27 1.87310 -0.00001 -0.00001 -0.00012 -0.00013 1.87297 D1 0.52360 -0.00283 0.00000 0.00000 -0.00000 0.52360 D2 -2.65244 -0.00179 0.00024 0.00039 0.00063 -2.65181 D3 -2.63657 -0.00152 0.00037 0.00038 0.00075 -2.63581 D4 0.47058 -0.00047 0.00061 0.00077 0.00138 0.47196 D5 -0.14293 0.00067 0.00011 0.00510 0.00521 -0.13772 D6 1.94040 0.00068 0.00010 0.00592 0.00602 1.94642 D7 -2.26637 0.00068 0.00008 0.00576 0.00585 -2.26053 D8 3.01741 -0.00066 -0.00026 0.00472 0.00446 3.02187 D9 -1.18245 -0.00065 -0.00027 0.00554 0.00527 -1.17718 D10 0.89397 -0.00065 -0.00029 0.00538 0.00510 0.89906 D11 3.12005 0.00053 0.00011 0.00043 0.00054 3.12059 D12 -0.03126 0.00059 0.00012 0.00028 0.00040 -0.03086 D13 0.01184 -0.00048 -0.00012 0.00007 -0.00006 0.01178 D14 -3.13947 -0.00041 -0.00012 -0.00008 -0.00019 -3.13966 D15 -3.13839 -0.00058 -0.00015 -0.00042 -0.00056 -3.13895 D16 0.02130 -0.00064 -0.00014 -0.00069 -0.00083 0.02047 D17 -0.03185 0.00048 0.00010 -0.00003 0.00008 -0.03177 D18 3.12784 0.00042 0.00011 -0.00030 -0.00019 3.12765 D19 0.00951 0.00019 0.00006 0.00002 0.00008 0.00960 D20 -3.13054 0.00012 0.00005 -0.00022 -0.00018 -3.13071 D21 -3.12213 0.00012 0.00006 0.00017 0.00022 -3.12191 D22 0.02100 0.00006 0.00004 -0.00008 -0.00004 0.02097 D23 -0.01074 0.00010 0.00002 -0.00015 -0.00013 -0.01087 D24 3.13537 -0.00004 -0.00001 -0.00029 -0.00031 3.13506 D25 3.12932 0.00016 0.00003 0.00009 0.00013 3.12944 D26 -0.00776 0.00003 0.00000 -0.00005 -0.00005 -0.00781 D27 -0.00954 -0.00010 -0.00004 0.00020 0.00015 -0.00939 D28 3.13932 -0.00016 -0.00005 0.00001 -0.00004 3.13928 D29 3.12752 0.00004 -0.00001 0.00034 0.00033 3.12785 D30 -0.00680 -0.00003 -0.00002 0.00015 0.00013 -0.00666 D31 0.03084 -0.00019 -0.00002 -0.00011 -0.00013 0.03071 D32 -3.12867 -0.00013 -0.00003 0.00015 0.00013 -3.12854 D33 -3.11808 -0.00012 -0.00001 0.00007 0.00007 -3.11801 D34 0.00560 -0.00006 -0.00002 0.00034 0.00033 0.00593 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.009007 0.001800 NO RMS Displacement 0.002300 0.001200 NO Predicted change in Energy=-4.787901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.024918 -0.679007 0.114787 2 6 0 0.005505 -0.238916 1.245448 3 6 0 1.272253 -0.158168 2.049276 4 6 0 2.472656 0.029396 1.357551 5 6 0 3.656909 0.133761 2.065304 6 6 0 3.681073 0.044751 3.452150 7 6 0 2.484837 -0.140224 4.136281 8 6 0 1.282544 -0.223403 3.443817 9 1 0 0.359647 -0.355330 3.993465 10 1 0 2.495270 -0.212771 5.217000 11 1 0 4.616810 0.122540 3.989063 12 35 0 5.300493 0.409008 1.116565 13 1 0 2.455182 0.080531 0.277578 14 6 0 -1.287394 0.217727 1.887914 15 1 0 -2.076677 0.208699 1.139179 16 1 0 -1.566621 -0.456531 2.702594 17 1 0 -1.184000 1.217934 2.314716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213446 0.000000 3 C 2.359950 1.502434 0.000000 4 C 2.835087 2.484229 1.398081 0.000000 5 C 4.201960 3.760825 2.402512 1.383568 0.000000 6 C 5.002928 4.296487 2.794932 2.418233 1.389910 7 C 4.744881 3.809690 2.413767 2.783929 2.395364 8 C 3.587706 2.542419 1.396104 2.415115 2.768659 9 H 3.906527 2.773187 2.156755 3.400127 3.850837 10 H 5.687933 4.687519 3.396061 3.867104 3.376784 11 H 6.061185 5.377937 3.876549 3.395722 2.149973 12 Br 5.478961 5.336039 4.173530 2.863361 1.917612 13 H 2.551388 2.653250 2.143645 1.081325 2.154750 14 C 2.381234 1.514224 2.592128 3.801938 4.948197 15 H 2.500820 2.132401 3.489727 4.558099 5.808384 16 H 3.046184 2.154579 2.928319 4.284977 5.295267 17 H 3.146356 2.163485 2.827948 3.962312 4.967095 6 7 8 9 10 6 C 0.000000 7 C 1.390407 0.000000 8 C 2.413487 1.389940 0.000000 9 H 3.388946 2.140817 1.082246 0.000000 10 H 2.141761 1.083201 2.148254 2.465409 0.000000 11 H 1.081633 2.153144 3.396219 4.283901 2.474104 12 Br 2.865338 4.165124 4.686145 5.768251 5.006940 13 H 3.403233 3.865126 3.390063 4.288247 4.948284 14 C 5.211758 4.406020 3.036447 2.733951 5.057340 15 H 6.207125 5.469166 4.096636 3.794833 6.140762 16 H 5.324605 4.309272 2.953219 2.321013 4.783369 17 H 5.132159 4.315444 3.071833 2.770596 4.899714 11 12 13 14 15 11 H 0.000000 12 Br 2.966603 0.000000 13 H 4.295291 2.984558 0.000000 14 C 6.267656 6.635648 4.076626 0.000000 15 H 7.275440 7.379923 4.614816 1.087958 0.000000 16 H 6.342330 7.100838 4.726948 1.093753 1.773966 17 H 6.136181 6.643686 4.322877 1.092366 1.788103 16 17 16 H 0.000000 17 H 1.760875 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0148837 0.4679171 0.3864022 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6807392540 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.91D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000374 0.000577 -0.000294 Rot= 1.000000 -0.000121 0.000049 -0.000070 Ang= -0.02 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) = -2958.54791847 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000559886 0.003061833 -0.001207999 2 6 -0.000651289 -0.005545686 0.001604295 3 6 -0.000221008 0.005292422 -0.000171682 4 6 0.000323931 -0.002816631 -0.000224945 5 6 -0.000016488 0.000007723 -0.000026265 6 6 -0.000022911 0.000005857 0.000041336 7 6 0.000045564 -0.000008477 0.000003393 8 6 -0.000025000 -0.000003080 -0.000026814 9 1 0.000000511 0.000002646 -0.000000165 10 1 -0.000005135 -0.000001419 0.000001124 11 1 0.000004491 -0.000005613 -0.000007901 12 35 -0.000000361 0.000001706 0.000006001 13 1 -0.000000448 0.000002539 0.000002621 14 6 0.000013867 -0.000001602 0.000006854 15 1 0.000001586 0.000008223 -0.000003008 16 1 0.000006748 -0.000003207 0.000006497 17 1 -0.000013944 0.000002768 -0.000003343 ------------------------------------------------------------------- Cartesian Forces: Max 0.005545686 RMS 0.001260911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002819129 RMS 0.000488878 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.50D-07 DEPred=-4.79D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.34D-02 DXMaxT set to 4.18D-01 ITU= 0 1 0 Eigenvalues --- 0.00130 0.01321 0.01897 0.02153 0.02198 Eigenvalues --- 0.02206 0.02232 0.02246 0.02366 0.02650 Eigenvalues --- 0.03045 0.06723 0.07089 0.12214 0.13806 Eigenvalues --- 0.15035 0.15891 0.16014 0.16036 0.16137 Eigenvalues --- 0.17780 0.21250 0.22522 0.23353 0.23645 Eigenvalues --- 0.24045 0.25536 0.27972 0.31442 0.32675 Eigenvalues --- 0.34167 0.34282 0.34949 0.35474 0.35659 Eigenvalues --- 0.35793 0.36103 0.37787 0.42806 0.44297 Eigenvalues --- 0.46839 0.48104 0.49342 0.945331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.78516916D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22930 -0.22930 Iteration 1 RMS(Cart)= 0.00057574 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29308 0.00002 -0.00001 0.00003 0.00003 2.29311 R2 2.83919 -0.00001 -0.00003 -0.00000 -0.00003 2.83915 R3 2.86147 -0.00000 -0.00003 0.00001 -0.00002 2.86145 R4 2.64199 -0.00001 -0.00002 0.00003 0.00001 2.64201 R5 2.63825 -0.00002 -0.00003 -0.00002 -0.00005 2.63821 R6 2.61457 -0.00001 0.00001 -0.00005 -0.00003 2.61453 R7 2.04341 -0.00000 -0.00000 -0.00001 -0.00001 2.04340 R8 2.62655 0.00003 0.00008 0.00000 0.00008 2.62663 R9 3.62376 -0.00000 0.00006 -0.00007 -0.00002 3.62375 R10 2.62749 -0.00002 -0.00004 -0.00004 -0.00008 2.62741 R11 2.04399 -0.00000 -0.00001 0.00001 -0.00000 2.04399 R12 2.62661 0.00002 0.00003 0.00004 0.00007 2.62668 R13 2.04695 0.00000 0.00002 -0.00001 0.00000 2.04696 R14 2.04515 -0.00000 0.00001 -0.00002 -0.00001 2.04514 R15 2.05594 0.00000 -0.00000 0.00000 0.00000 2.05595 R16 2.06689 0.00000 0.00001 -0.00001 -0.00000 2.06689 R17 2.06427 0.00000 0.00003 -0.00001 0.00002 2.06429 A1 2.09962 -0.00001 -0.00000 0.00001 0.00001 2.09963 A2 2.11574 0.00004 0.00015 -0.00011 0.00004 2.11578 A3 2.06768 -0.00000 -0.00014 0.00009 -0.00005 2.06763 A4 2.05604 0.00002 0.00006 0.00000 0.00006 2.05610 A5 2.13900 -0.00002 -0.00012 0.00003 -0.00009 2.13892 A6 2.08766 0.00004 0.00006 -0.00003 0.00003 2.08769 A7 2.08512 -0.00003 -0.00007 0.00000 -0.00006 2.08505 A8 2.07901 0.00001 0.00006 -0.00003 0.00003 2.07904 A9 2.11901 0.00001 0.00001 0.00003 0.00004 2.11905 A10 2.11819 0.00001 0.00001 0.00003 0.00004 2.11823 A11 2.08446 0.00001 -0.00000 0.00003 0.00003 2.08449 A12 2.08054 -0.00001 -0.00001 -0.00006 -0.00008 2.08046 A13 2.07660 0.00001 0.00002 -0.00002 0.00000 2.07661 A14 2.10103 -0.00001 -0.00001 -0.00007 -0.00008 2.10095 A15 2.10555 0.00001 -0.00001 0.00008 0.00008 2.10562 A16 2.10253 -0.00001 -0.00004 -0.00000 -0.00004 2.10249 A17 2.08464 0.00001 0.00004 0.00003 0.00007 2.08472 A18 2.09599 -0.00000 0.00000 -0.00003 -0.00003 2.09596 A19 2.09580 -0.00001 0.00001 0.00001 0.00002 2.09583 A20 2.10217 0.00001 -0.00002 0.00002 -0.00000 2.10217 A21 2.08507 0.00000 0.00001 -0.00003 -0.00002 2.08505 A22 1.90174 -0.00000 -0.00000 -0.00001 -0.00001 1.90173 A23 1.92634 -0.00001 0.00007 0.00002 0.00008 1.92642 A24 1.94023 0.00002 -0.00007 0.00004 -0.00003 1.94019 A25 1.89894 0.00001 0.00012 0.00000 0.00012 1.89906 A26 1.92320 -0.00001 -0.00008 -0.00006 -0.00014 1.92306 A27 1.87297 -0.00000 -0.00003 0.00001 -0.00002 1.87295 D1 0.52360 -0.00282 -0.00000 0.00000 -0.00000 0.52360 D2 -2.65181 -0.00179 0.00014 0.00023 0.00037 -2.65144 D3 -2.63581 -0.00151 0.00017 -0.00007 0.00010 -2.63572 D4 0.47196 -0.00048 0.00032 0.00016 0.00047 0.47243 D5 -0.13772 0.00066 0.00119 -0.00007 0.00112 -0.13660 D6 1.94642 0.00066 0.00138 -0.00006 0.00132 1.94773 D7 -2.26053 0.00066 0.00134 -0.00002 0.00132 -2.25920 D8 3.02187 -0.00066 0.00102 -0.00000 0.00102 3.02289 D9 -1.17718 -0.00066 0.00121 0.00001 0.00121 -1.17597 D10 0.89906 -0.00065 0.00117 0.00005 0.00122 0.90028 D11 3.12059 0.00052 0.00012 0.00005 0.00018 3.12076 D12 -0.03086 0.00059 0.00009 0.00022 0.00031 -0.03055 D13 0.01178 -0.00048 -0.00001 -0.00017 -0.00018 0.01160 D14 -3.13966 -0.00041 -0.00004 -0.00001 -0.00005 -3.13972 D15 -3.13895 -0.00057 -0.00013 -0.00029 -0.00042 -3.13937 D16 0.02047 -0.00063 -0.00019 -0.00016 -0.00035 0.02013 D17 -0.03177 0.00048 0.00002 -0.00006 -0.00004 -0.03181 D18 3.12765 0.00042 -0.00004 0.00008 0.00004 3.12769 D19 0.00960 0.00019 0.00002 0.00023 0.00025 0.00985 D20 -3.13071 0.00013 -0.00004 0.00015 0.00011 -3.13060 D21 -3.12191 0.00012 0.00005 0.00007 0.00012 -3.12179 D22 0.02097 0.00006 -0.00001 -0.00001 -0.00002 0.02095 D23 -0.01087 0.00010 -0.00003 -0.00006 -0.00009 -0.01096 D24 3.13506 -0.00004 -0.00007 -0.00017 -0.00024 3.13482 D25 3.12944 0.00016 0.00003 0.00002 0.00005 3.12949 D26 -0.00781 0.00003 -0.00001 -0.00009 -0.00010 -0.00792 D27 -0.00939 -0.00010 0.00004 -0.00017 -0.00013 -0.00952 D28 3.13928 -0.00016 -0.00001 -0.00002 -0.00003 3.13925 D29 3.12785 0.00003 0.00008 -0.00006 0.00002 3.12787 D30 -0.00666 -0.00003 0.00003 0.00009 0.00012 -0.00654 D31 0.03071 -0.00019 -0.00003 0.00023 0.00020 0.03090 D32 -3.12854 -0.00013 0.00003 0.00010 0.00012 -3.12842 D33 -3.11801 -0.00012 0.00002 0.00007 0.00009 -3.11792 D34 0.00593 -0.00007 0.00008 -0.00006 0.00002 0.00595 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002518 0.001800 NO RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-3.854878D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.024896 -0.679262 0.114870 2 6 0 0.005497 -0.238983 1.245473 3 6 0 1.272251 -0.157988 2.049230 4 6 0 2.472664 0.029568 1.357504 5 6 0 3.656855 0.133923 2.065328 6 6 0 3.681023 0.044623 3.452198 7 6 0 2.484832 -0.140525 4.136272 8 6 0 1.282518 -0.223436 3.443736 9 1 0 0.359608 -0.355391 3.993348 10 1 0 2.495195 -0.213329 5.216976 11 1 0 4.616814 0.122202 3.989044 12 35 0 5.300507 0.409340 1.116773 13 1 0 2.455212 0.080820 0.277541 14 6 0 -1.287353 0.217789 1.887920 15 1 0 -2.076911 0.207563 1.139489 16 1 0 -1.565933 -0.455523 2.703601 17 1 0 -1.184273 1.218608 2.313383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213459 0.000000 3 C 2.359951 1.502416 0.000000 4 C 2.835162 2.484268 1.398089 0.000000 5 C 4.201985 3.760803 2.402458 1.383551 0.000000 6 C 5.002902 4.296459 2.794915 2.418284 1.389952 7 C 4.744807 3.809661 2.413794 2.783996 2.395364 8 C 3.587581 2.542319 1.396079 2.415124 2.768608 9 H 3.906343 2.773042 2.156729 3.400128 3.850783 10 H 5.687790 4.687441 3.396067 3.867174 3.376821 11 H 6.061128 5.377908 3.876530 3.395727 2.149964 12 Br 5.479136 5.336106 4.173510 2.863368 1.917604 13 H 2.551591 2.653350 2.143666 1.081319 2.154750 14 C 2.381261 1.514212 2.592065 3.801907 4.948100 15 H 2.500779 2.132383 3.489720 4.558272 5.808500 16 H 3.046690 2.154627 2.927801 4.284572 5.294559 17 H 3.146023 2.163459 2.828304 3.962412 4.967353 6 7 8 9 10 6 C 0.000000 7 C 1.390364 0.000000 8 C 2.413452 1.389978 0.000000 9 H 3.388902 2.140834 1.082243 0.000000 10 H 2.141768 1.083203 2.148271 2.465397 0.000000 11 H 1.081632 2.153149 3.396227 4.283914 2.474200 12 Br 2.865302 4.165064 4.686086 5.768187 5.006911 13 H 3.403288 3.865188 3.390070 4.288246 4.948347 14 C 5.211690 4.406002 3.036360 2.733832 5.057287 15 H 6.207172 5.469129 4.096472 3.794477 6.140620 16 H 5.323635 4.308186 2.952175 2.319737 4.782100 17 H 5.132859 4.316537 3.072824 2.771880 4.900998 11 12 13 14 15 11 H 0.000000 12 Br 2.966450 0.000000 13 H 4.295287 2.984618 0.000000 14 C 6.267619 6.635605 4.076625 0.000000 15 H 7.275522 7.380212 4.615101 1.087960 0.000000 16 H 6.341332 7.100283 4.726842 1.093751 1.774043 17 H 6.136983 6.643731 4.322622 1.092375 1.788028 16 17 16 H 0.000000 17 H 1.760866 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0149754 0.4679081 0.3864053 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6824915976 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.91D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000084 0.000099 0.000012 Rot= 1.000000 -0.000029 0.000011 -0.000028 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) = -2958.54791851 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000557639 0.003065997 -0.001187322 2 6 -0.000647330 -0.005528528 0.001582586 3 6 -0.000224130 0.005264414 -0.000177157 4 6 0.000318898 -0.002797332 -0.000212043 5 6 -0.000002868 -0.000001823 -0.000004934 6 6 -0.000004011 -0.000000272 0.000004729 7 6 0.000005600 0.000004178 0.000000902 8 6 -0.000004603 -0.000005709 -0.000002587 9 1 0.000002256 0.000000373 0.000000350 10 1 -0.000001284 -0.000001368 -0.000000839 11 1 0.000001613 -0.000001523 -0.000002362 12 35 0.000001298 0.000002935 0.000000189 13 1 0.000000374 0.000000161 -0.000000257 14 6 -0.000000849 -0.000002354 -0.000001055 15 1 -0.000000589 0.000001576 0.000000119 16 1 0.000001111 -0.000000026 -0.000000221 17 1 -0.000003125 -0.000000699 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.005528528 RMS 0.001255395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002815393 RMS 0.000488166 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.98D-08 DEPred=-3.85D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 3.16D-03 DXMaxT set to 4.18D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00127 0.01295 0.01878 0.02153 0.02197 Eigenvalues --- 0.02204 0.02230 0.02257 0.02402 0.02691 Eigenvalues --- 0.03012 0.06710 0.07085 0.12207 0.13607 Eigenvalues --- 0.14453 0.15838 0.16012 0.16034 0.16122 Eigenvalues --- 0.17791 0.21050 0.22524 0.23285 0.23634 Eigenvalues --- 0.24226 0.25698 0.28414 0.31454 0.32759 Eigenvalues --- 0.34169 0.34255 0.34999 0.35482 0.35683 Eigenvalues --- 0.35795 0.36103 0.38260 0.42847 0.45016 Eigenvalues --- 0.46841 0.48102 0.49216 0.944211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.95967404D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.09641 -0.09641 0.00000 Iteration 1 RMS(Cart)= 0.00006198 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29311 0.00000 0.00000 0.00000 0.00001 2.29311 R2 2.83915 0.00000 -0.00000 -0.00000 -0.00001 2.83915 R3 2.86145 0.00000 -0.00000 0.00001 0.00000 2.86145 R4 2.64201 -0.00000 0.00000 0.00001 0.00001 2.64202 R5 2.63821 -0.00001 -0.00000 -0.00000 -0.00001 2.63820 R6 2.61453 -0.00000 -0.00000 -0.00001 -0.00001 2.61452 R7 2.04340 0.00000 -0.00000 0.00000 0.00000 2.04340 R8 2.62663 0.00001 0.00001 0.00000 0.00001 2.62664 R9 3.62375 0.00000 -0.00000 0.00001 0.00001 3.62376 R10 2.62741 0.00000 -0.00001 -0.00000 -0.00001 2.62740 R11 2.04399 0.00000 -0.00000 0.00000 0.00000 2.04399 R12 2.62668 0.00000 0.00001 0.00000 0.00001 2.62669 R13 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 R14 2.04514 -0.00000 -0.00000 -0.00000 -0.00000 2.04514 R15 2.05595 0.00000 0.00000 0.00000 0.00000 2.05595 R16 2.06689 -0.00000 -0.00000 -0.00000 -0.00000 2.06689 R17 2.06429 -0.00000 0.00000 -0.00000 0.00000 2.06429 A1 2.09963 -0.00002 0.00000 -0.00003 -0.00003 2.09961 A2 2.11578 0.00003 0.00000 -0.00001 -0.00000 2.11578 A3 2.06763 0.00002 -0.00000 0.00003 0.00003 2.06766 A4 2.05610 0.00000 0.00001 -0.00001 0.00000 2.05610 A5 2.13892 0.00000 -0.00001 0.00001 -0.00000 2.13891 A6 2.08769 0.00003 0.00000 -0.00000 0.00000 2.08769 A7 2.08505 -0.00001 -0.00001 0.00000 -0.00000 2.08505 A8 2.07904 0.00001 0.00000 -0.00000 -0.00000 2.07904 A9 2.11905 0.00001 0.00000 -0.00000 0.00000 2.11905 A10 2.11823 -0.00000 0.00000 -0.00000 -0.00000 2.11823 A11 2.08449 0.00000 0.00000 0.00001 0.00001 2.08450 A12 2.08046 -0.00000 -0.00001 -0.00000 -0.00001 2.08045 A13 2.07661 0.00001 0.00000 0.00000 0.00000 2.07661 A14 2.10095 -0.00001 -0.00001 -0.00002 -0.00002 2.10093 A15 2.10562 -0.00000 0.00001 0.00001 0.00002 2.10564 A16 2.10249 0.00000 -0.00000 0.00000 -0.00000 2.10249 A17 2.08472 0.00000 0.00001 0.00001 0.00002 2.08473 A18 2.09596 -0.00000 -0.00000 -0.00001 -0.00001 2.09594 A19 2.09583 -0.00001 0.00000 -0.00000 -0.00000 2.09582 A20 2.10217 0.00001 -0.00000 0.00001 0.00001 2.10218 A21 2.08505 0.00000 -0.00000 -0.00001 -0.00001 2.08504 A22 1.90173 0.00000 -0.00000 -0.00000 -0.00000 1.90173 A23 1.92642 -0.00000 0.00001 -0.00000 0.00001 1.92643 A24 1.94019 0.00000 -0.00000 0.00002 0.00001 1.94021 A25 1.89906 0.00000 0.00001 0.00000 0.00001 1.89907 A26 1.92306 -0.00000 -0.00001 -0.00001 -0.00003 1.92304 A27 1.87295 -0.00000 -0.00000 -0.00000 -0.00001 1.87294 D1 0.52360 -0.00282 -0.00000 0.00000 -0.00000 0.52360 D2 -2.65144 -0.00179 0.00004 -0.00001 0.00003 -2.65141 D3 -2.63572 -0.00151 0.00001 -0.00003 -0.00002 -2.63573 D4 0.47243 -0.00049 0.00005 -0.00003 0.00001 0.47245 D5 -0.13660 0.00066 0.00011 -0.00001 0.00010 -0.13650 D6 1.94773 0.00066 0.00013 -0.00001 0.00012 1.94785 D7 -2.25920 0.00066 0.00013 -0.00000 0.00013 -2.25908 D8 3.02289 -0.00066 0.00010 0.00002 0.00012 3.02300 D9 -1.17597 -0.00066 0.00012 0.00002 0.00014 -1.17583 D10 0.90028 -0.00066 0.00012 0.00002 0.00014 0.90042 D11 3.12076 0.00052 0.00002 0.00002 0.00004 3.12080 D12 -0.03055 0.00059 0.00003 -0.00002 0.00001 -0.03054 D13 0.01160 -0.00047 -0.00002 0.00003 0.00001 0.01161 D14 -3.13972 -0.00041 -0.00001 -0.00001 -0.00002 -3.13973 D15 -3.13937 -0.00056 -0.00004 0.00002 -0.00002 -3.13939 D16 0.02013 -0.00062 -0.00003 -0.00002 -0.00006 0.02007 D17 -0.03181 0.00048 -0.00000 0.00002 0.00002 -0.03179 D18 3.12769 0.00042 0.00000 -0.00003 -0.00002 3.12766 D19 0.00985 0.00019 0.00002 -0.00003 -0.00001 0.00984 D20 -3.13060 0.00013 0.00001 0.00002 0.00003 -3.13057 D21 -3.12179 0.00012 0.00001 0.00001 0.00002 -3.12177 D22 0.02095 0.00006 -0.00000 0.00005 0.00005 0.02100 D23 -0.01096 0.00010 -0.00001 -0.00001 -0.00002 -0.01098 D24 3.13482 -0.00003 -0.00002 -0.00001 -0.00003 3.13479 D25 3.12949 0.00016 0.00000 -0.00006 -0.00005 3.12944 D26 -0.00792 0.00003 -0.00001 -0.00005 -0.00006 -0.00798 D27 -0.00952 -0.00010 -0.00001 0.00006 0.00004 -0.00948 D28 3.13925 -0.00016 -0.00000 0.00000 0.00000 3.13925 D29 3.12787 0.00003 0.00000 0.00005 0.00005 3.12793 D30 -0.00654 -0.00003 0.00001 -0.00000 0.00001 -0.00653 D31 0.03090 -0.00019 0.00002 -0.00006 -0.00004 0.03086 D32 -3.12842 -0.00014 0.00001 -0.00001 -0.00000 -3.12842 D33 -3.11792 -0.00013 0.00001 -0.00001 0.00000 -3.11792 D34 0.00595 -0.00007 0.00000 0.00004 0.00004 0.00599 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000255 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-8.750358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2135 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3961 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3836 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0813 -DE/DX = 0.0 ! ! R8 R(5,6) 1.39 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9176 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3904 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0938 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.2255 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.4665 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8058 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.5508 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6159 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4647 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.1203 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.4126 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3659 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4325 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2016 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9808 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3755 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6433 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4637 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4455 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0895 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.082 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4454 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.4647 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.961 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.376 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.165 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.8081 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1835 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.3119 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 30.0 -DE/DX = -0.0028 ! ! D2 D(1,2,3,8) -151.9163 -DE/DX = -0.0018 ! ! D3 D(14,2,3,4) -151.0154 -DE/DX = -0.0015 ! ! D4 D(14,2,3,8) 27.0683 -DE/DX = -0.0005 ! ! D5 D(1,2,14,15) -7.8264 -DE/DX = 0.0007 ! ! D6 D(1,2,14,16) 111.5969 -DE/DX = 0.0007 ! ! D7 D(1,2,14,17) -129.4429 -DE/DX = 0.0007 ! ! D8 D(3,2,14,15) 173.1988 -DE/DX = -0.0007 ! ! D9 D(3,2,14,16) -67.3779 -DE/DX = -0.0007 ! ! D10 D(3,2,14,17) 51.5823 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 178.8066 -DE/DX = 0.0005 ! ! D12 D(2,3,4,13) -1.7505 -DE/DX = 0.0006 ! ! D13 D(8,3,4,5) 0.6646 -DE/DX = -0.0005 ! ! D14 D(8,3,4,13) -179.8925 -DE/DX = -0.0004 ! ! D15 D(2,3,8,7) -179.8727 -DE/DX = -0.0006 ! ! D16 D(2,3,8,9) 1.1531 -DE/DX = -0.0006 ! ! D17 D(4,3,8,7) -1.8225 -DE/DX = 0.0005 ! ! D18 D(4,3,8,9) 179.2033 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) 0.5642 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.3702 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -178.8655 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.2001 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.628 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.6119 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.3066 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.4535 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.5457 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.8658 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.2138 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.3747 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.7706 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.2451 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.6435 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.3407 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01384006 RMS(Int)= 0.00898028 Iteration 2 RMS(Cart)= 0.00020970 RMS(Int)= 0.00897916 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00897916 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897916 Iteration 1 RMS(Cart)= 0.00794402 RMS(Int)= 0.00514812 Iteration 2 RMS(Cart)= 0.00455762 RMS(Int)= 0.00574305 Iteration 3 RMS(Cart)= 0.00261322 RMS(Int)= 0.00652260 Iteration 4 RMS(Cart)= 0.00149786 RMS(Int)= 0.00706721 Iteration 5 RMS(Cart)= 0.00085839 RMS(Int)= 0.00740389 Iteration 6 RMS(Cart)= 0.00049188 RMS(Int)= 0.00760371 Iteration 7 RMS(Cart)= 0.00028184 RMS(Int)= 0.00772028 Iteration 8 RMS(Cart)= 0.00016148 RMS(Int)= 0.00778772 Iteration 9 RMS(Cart)= 0.00009252 RMS(Int)= 0.00782656 Iteration 10 RMS(Cart)= 0.00005301 RMS(Int)= 0.00784889 Iteration 11 RMS(Cart)= 0.00003037 RMS(Int)= 0.00786170 Iteration 12 RMS(Cart)= 0.00001740 RMS(Int)= 0.00786904 Iteration 13 RMS(Cart)= 0.00000997 RMS(Int)= 0.00787326 Iteration 14 RMS(Cart)= 0.00000571 RMS(Int)= 0.00787567 Iteration 15 RMS(Cart)= 0.00000327 RMS(Int)= 0.00787705 Iteration 16 RMS(Cart)= 0.00000188 RMS(Int)= 0.00787785 Iteration 17 RMS(Cart)= 0.00000107 RMS(Int)= 0.00787830 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.00787856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002128 -0.755916 0.141063 2 6 0 0.004250 -0.252134 1.245216 3 6 0 1.272714 -0.186390 2.047675 4 6 0 2.469643 0.032829 1.358804 5 6 0 3.652519 0.147324 2.067205 6 6 0 3.678636 0.045635 3.453003 7 6 0 2.484853 -0.158155 4.135647 8 6 0 1.283687 -0.251470 3.442386 9 1 0 0.362003 -0.393259 3.991611 10 1 0 2.495722 -0.235102 5.216059 11 1 0 4.613316 0.132426 3.990383 12 35 0 5.291212 0.458262 1.120981 13 1 0 2.450894 0.097806 0.279594 14 6 0 -1.277758 0.242938 1.881101 15 1 0 -2.073713 0.214859 1.139912 16 1 0 -1.557149 -0.396990 2.723050 17 1 0 -1.159551 1.257339 2.268998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213653 0.000000 3 C 2.360915 1.502419 0.000000 4 C 2.862455 2.484406 1.398299 0.000000 5 C 4.225070 3.760997 2.403168 1.383522 0.000000 6 C 5.012798 4.296988 2.795934 2.418159 1.389769 7 C 4.741092 3.810094 2.414479 2.783444 2.394830 8 C 3.577093 2.542542 1.396272 2.414256 2.767946 9 H 3.884296 2.773191 2.156636 3.399320 3.850073 10 H 5.678455 4.687784 3.396584 3.866637 3.376346 11 H 6.072024 5.378412 3.877548 3.395652 2.149876 12 Br 5.514425 5.335922 4.174047 2.863355 1.917639 13 H 2.597015 2.653479 2.143592 1.081327 2.154508 14 C 2.379821 1.514262 2.591713 3.789453 4.934714 15 H 2.499844 2.132394 3.490503 4.552268 5.801221 16 H 3.037570 2.154749 2.916952 4.273286 5.278925 17 H 3.151318 2.163579 2.837120 3.936868 4.942557 6 7 8 9 10 6 C 0.000000 7 C 1.390198 0.000000 8 C 2.413331 1.390007 0.000000 9 H 3.388626 2.140681 1.082245 0.000000 10 H 2.141604 1.083203 2.148305 2.465166 0.000000 11 H 1.081636 2.153112 3.396190 4.283691 2.474179 12 Br 2.865133 4.164592 4.685392 5.767383 5.006514 13 H 3.403027 3.864688 3.389340 4.287620 4.947881 14 C 5.203426 4.404668 3.040239 2.747329 5.058619 15 H 6.202302 5.467550 4.097681 3.799304 6.139803 16 H 5.304922 4.288387 2.934105 2.300523 4.760995 17 H 5.126222 4.332400 3.102057 2.829664 4.926822 11 12 13 14 15 11 H 0.000000 12 Br 2.966341 0.000000 13 H 4.295023 2.984169 0.000000 14 C 6.258277 6.616307 4.060632 0.000000 15 H 7.269686 7.368971 4.607160 1.087977 0.000000 16 H 6.321476 7.085064 4.720139 1.093822 1.774126 17 H 6.128180 6.600668 4.282238 1.092450 1.788098 16 17 16 H 0.000000 17 H 1.760980 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0096546 0.4668091 0.3868492 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5058835393 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.94D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.009956 -0.031451 0.009317 Rot= 0.999986 -0.000953 -0.000379 -0.005278 Ang= -0.62 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) = -2958.54702833 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001747081 0.005353878 -0.002077165 2 6 -0.002627892 -0.012425286 0.003905742 3 6 0.000325301 0.010175869 -0.000344809 4 6 -0.000109057 -0.004129206 -0.000610513 5 6 0.000299794 -0.000051816 0.000101865 6 6 0.000133300 0.000223802 -0.000097242 7 6 -0.000149163 -0.000160738 -0.000139463 8 6 -0.000213320 -0.000773121 -0.000026774 9 1 0.000025303 -0.000094800 0.000024501 10 1 -0.000038539 -0.000037633 -0.000007962 11 1 -0.000001768 -0.000035798 -0.000019770 12 35 -0.000046352 0.000013503 -0.000014353 13 1 0.000210015 -0.000047636 -0.000087323 14 6 0.000386515 0.001990311 -0.000593436 15 1 -0.000031285 0.000031438 -0.000002974 16 1 0.000324777 -0.000056463 -0.000201186 17 1 -0.000234708 0.000023696 0.000190861 ------------------------------------------------------------------- Cartesian Forces: Max 0.012425286 RMS 0.002579924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004440482 RMS 0.000831604 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00127 0.01295 0.01877 0.02153 0.02197 Eigenvalues --- 0.02204 0.02230 0.02257 0.02403 0.02693 Eigenvalues --- 0.03021 0.06710 0.07084 0.12204 0.13605 Eigenvalues --- 0.14454 0.15838 0.16011 0.16034 0.16121 Eigenvalues --- 0.17791 0.21035 0.22522 0.23280 0.23617 Eigenvalues --- 0.24220 0.25657 0.28384 0.31451 0.32758 Eigenvalues --- 0.34169 0.34255 0.34999 0.35482 0.35682 Eigenvalues --- 0.35795 0.36102 0.38259 0.42844 0.45012 Eigenvalues --- 0.46839 0.48102 0.49213 0.944211000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80387419D-04 EMin= 1.26994451D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02740895 RMS(Int)= 0.00040410 Iteration 2 RMS(Cart)= 0.00070859 RMS(Int)= 0.00007264 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00007264 Iteration 1 RMS(Cart)= 0.00000881 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000506 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000722 Iteration 4 RMS(Cart)= 0.00000167 RMS(Int)= 0.00000783 Iteration 5 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29347 -0.00034 0.00000 -0.00090 -0.00090 2.29258 R2 2.83916 -0.00006 0.00000 0.00057 0.00057 2.83973 R3 2.86154 0.00002 0.00000 -0.00050 -0.00050 2.86104 R4 2.64240 -0.00011 0.00000 -0.00086 -0.00085 2.64155 R5 2.63857 -0.00019 0.00000 -0.00077 -0.00076 2.63782 R6 2.61448 0.00017 0.00000 0.00078 0.00078 2.61526 R7 2.04341 0.00008 0.00000 0.00011 0.00011 2.04352 R8 2.62628 -0.00004 0.00000 -0.00013 -0.00015 2.62613 R9 3.62381 -0.00003 0.00000 -0.00017 -0.00017 3.62364 R10 2.62709 0.00025 0.00000 0.00042 0.00041 2.62750 R11 2.04400 -0.00001 0.00000 -0.00005 -0.00005 2.04395 R12 2.62673 -0.00009 0.00000 -0.00002 -0.00001 2.62672 R13 2.04696 -0.00001 0.00000 -0.00001 -0.00001 2.04695 R14 2.04515 0.00000 0.00000 0.00017 0.00017 2.04531 R15 2.05598 0.00002 0.00000 0.00014 0.00014 2.05612 R16 2.06702 -0.00020 0.00000 -0.00026 -0.00026 2.06677 R17 2.06443 0.00006 0.00000 -0.00007 -0.00007 2.06437 A1 2.10083 -0.00071 0.00000 -0.00134 -0.00167 2.09916 A2 2.11329 0.00081 0.00000 0.00546 0.00513 2.11842 A3 2.06711 0.00009 0.00000 -0.00136 -0.00168 2.06543 A4 2.05604 -0.00023 0.00000 0.00065 0.00049 2.05653 A5 2.13899 -0.00003 0.00000 -0.00101 -0.00117 2.13782 A6 2.08596 0.00038 0.00000 0.00233 0.00222 2.08818 A7 2.08584 -0.00012 0.00000 -0.00108 -0.00107 2.08477 A8 2.07860 0.00027 0.00000 0.00275 0.00274 2.08135 A9 2.11867 -0.00015 0.00000 -0.00166 -0.00167 2.11700 A10 2.11832 -0.00009 0.00000 -0.00007 -0.00008 2.11824 A11 2.08446 -0.00002 0.00000 -0.00032 -0.00031 2.08415 A12 2.08039 0.00011 0.00000 0.00040 0.00040 2.08079 A13 2.07627 0.00001 0.00000 0.00018 0.00015 2.07643 A14 2.10107 -0.00002 0.00000 -0.00034 -0.00033 2.10074 A15 2.10580 0.00001 0.00000 0.00020 0.00021 2.10601 A16 2.10248 0.00011 0.00000 0.00034 0.00033 2.10282 A17 2.08469 -0.00001 0.00000 0.00016 0.00016 2.08485 A18 2.09597 -0.00010 0.00000 -0.00047 -0.00047 2.09550 A19 2.09653 -0.00025 0.00000 -0.00122 -0.00119 2.09534 A20 2.10172 0.00016 0.00000 0.00041 0.00040 2.10213 A21 2.08476 0.00009 0.00000 0.00081 0.00079 2.08555 A22 1.90167 0.00007 0.00000 0.00185 0.00185 1.90351 A23 1.92646 -0.00061 0.00000 0.00005 0.00005 1.92651 A24 1.94022 0.00051 0.00000 -0.00175 -0.00176 1.93847 A25 1.89908 0.00015 0.00000 0.00045 0.00045 1.89952 A26 1.92306 -0.00012 0.00000 0.00098 0.00098 1.92403 A27 1.87294 -0.00001 0.00000 -0.00157 -0.00157 1.87137 D1 0.62832 -0.00444 0.00000 0.00000 0.00001 0.62832 D2 -2.58479 -0.00258 0.00000 0.03226 0.03226 -2.55253 D3 -2.57964 -0.00119 0.00000 0.04704 0.04696 -2.53268 D4 0.49043 0.00067 0.00000 0.07930 0.07922 0.56965 D5 -0.16097 0.00169 0.00000 0.02612 0.02617 -0.13480 D6 1.92336 0.00155 0.00000 0.02784 0.02790 1.95126 D7 -2.28355 0.00147 0.00000 0.02479 0.02485 -2.25870 D8 3.04748 -0.00152 0.00000 -0.02100 -0.02105 3.02643 D9 -1.15138 -0.00166 0.00000 -0.01927 -0.01933 -1.17070 D10 0.92490 -0.00174 0.00000 -0.02232 -0.02237 0.90253 D11 3.10154 0.00091 0.00000 0.01521 0.01525 3.11678 D12 -0.05233 0.00102 0.00000 0.01568 0.01572 -0.03661 D13 0.02921 -0.00087 0.00000 -0.01589 -0.01592 0.01329 D14 -3.12465 -0.00077 0.00000 -0.01542 -0.01545 -3.14010 D15 -3.11848 -0.00102 0.00000 -0.01891 -0.01892 -3.13740 D16 0.04317 -0.00105 0.00000 -0.01917 -0.01918 0.02399 D17 -0.04959 0.00085 0.00000 0.01381 0.01383 -0.03576 D18 3.11206 0.00081 0.00000 0.01356 0.01357 3.12564 D19 0.00288 0.00035 0.00000 0.00809 0.00809 0.01097 D20 -3.13534 0.00025 0.00000 0.00607 0.00606 -3.12927 D21 -3.12615 0.00024 0.00000 0.00757 0.00758 -3.11857 D22 0.01882 0.00014 0.00000 0.00555 0.00555 0.02437 D23 -0.01466 0.00022 0.00000 0.00205 0.00205 -0.01261 D24 3.13590 -0.00008 0.00000 -0.00288 -0.00288 3.13302 D25 3.12357 0.00032 0.00000 0.00407 0.00407 3.12763 D26 -0.00906 0.00002 0.00000 -0.00086 -0.00086 -0.00992 D27 -0.00590 -0.00025 0.00000 -0.00426 -0.00426 -0.01017 D28 -3.13788 -0.00035 0.00000 -0.00670 -0.00669 3.13861 D29 3.12670 0.00005 0.00000 0.00068 0.00068 3.12738 D30 -0.00528 -0.00005 0.00000 -0.00176 -0.00175 -0.00703 D31 0.03807 -0.00029 0.00000 -0.00374 -0.00373 0.03434 D32 -3.12338 -0.00026 0.00000 -0.00349 -0.00348 -3.12687 D33 -3.11320 -0.00019 0.00000 -0.00129 -0.00129 -3.11449 D34 0.00853 -0.00015 0.00000 -0.00104 -0.00103 0.00749 Item Value Threshold Converged? Maximum Force 0.001425 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.101908 0.001800 NO RMS Displacement 0.027472 0.001200 NO Predicted change in Energy=-1.429061D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004078 -0.801678 0.161997 2 6 0 -0.000343 -0.282732 1.258573 3 6 0 1.269203 -0.188023 2.056983 4 6 0 2.461225 0.038658 1.362949 5 6 0 3.646047 0.161215 2.067542 6 6 0 3.678790 0.050788 3.452451 7 6 0 2.490254 -0.172677 4.138520 8 6 0 1.286702 -0.271770 3.450231 9 1 0 0.369226 -0.432213 4.001540 10 1 0 2.507129 -0.262795 5.217830 11 1 0 4.615173 0.141450 3.986164 12 35 0 5.277589 0.492449 1.116048 13 1 0 2.440154 0.103798 0.283734 14 6 0 -1.275267 0.259911 1.868735 15 1 0 -2.068962 0.222433 1.125431 16 1 0 -1.571119 -0.343062 2.731894 17 1 0 -1.136475 1.284247 2.222065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213179 0.000000 3 C 2.359679 1.502722 0.000000 4 C 2.861123 2.484653 1.397850 0.000000 5 C 4.221635 3.761339 2.402388 1.383934 0.000000 6 C 5.005727 4.296552 2.794723 2.418394 1.389691 7 C 4.731749 3.809105 2.413296 2.783756 2.395056 8 C 3.569090 2.541647 1.395872 2.415081 2.768720 9 H 3.874522 2.771785 2.156591 3.400050 3.850982 10 H 5.667195 4.686526 3.395439 3.866922 3.376571 11 H 6.064317 5.377980 3.876314 3.395779 2.149584 12 Br 5.513157 5.336458 4.173196 2.863353 1.917547 13 H 2.601764 2.656265 2.144925 1.081385 2.153937 14 C 2.382571 1.513998 2.590446 3.777055 4.926317 15 H 2.504895 2.133566 3.489929 4.540130 5.792464 16 H 3.048924 2.154449 2.923520 4.275455 5.283415 17 H 3.145763 2.162068 2.825264 3.902950 4.915037 6 7 8 9 10 6 C 0.000000 7 C 1.390413 0.000000 8 C 2.413739 1.389999 0.000000 9 H 3.389396 2.141234 1.082334 0.000000 10 H 2.141889 1.083197 2.148006 2.465501 0.000000 11 H 1.081611 2.153409 3.396571 4.284553 2.474725 12 Br 2.865310 4.164969 4.686109 5.768283 5.007040 13 H 3.402616 3.865013 3.390901 4.289305 4.948149 14 C 5.205245 4.417941 3.057368 2.780692 5.078994 15 H 6.203317 5.479166 4.112105 3.826920 6.158229 16 H 5.313744 4.301439 2.947581 2.320536 4.776864 17 H 5.120747 4.352997 3.130713 2.894806 4.964252 11 12 13 14 15 11 H 0.000000 12 Br 2.966406 0.000000 13 H 4.294196 2.982420 0.000000 14 C 6.260577 6.600040 4.042395 0.000000 15 H 7.271039 7.351517 4.588535 1.088051 0.000000 16 H 6.330731 7.086172 4.720539 1.093686 1.774360 17 H 6.123682 6.556709 4.235902 1.092415 1.788739 16 17 16 H 0.000000 17 H 1.759823 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0000831 0.4672993 0.3878174 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5711604118 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.97D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.015099 -0.025188 0.012151 Rot= 0.999992 -0.000331 -0.000980 -0.003935 Ang= -0.47 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 Symmetry not 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) = -2958.54717045 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000782239 0.003491321 -0.001555405 2 6 -0.000981498 -0.006359148 0.001991656 3 6 -0.000201024 0.006112438 -0.000166613 4 6 0.000313356 -0.003294774 -0.000356806 5 6 0.000028926 0.000028432 0.000069481 6 6 0.000052785 0.000019634 -0.000038781 7 6 -0.000035242 -0.000092524 -0.000016711 8 6 0.000015073 0.000073987 -0.000016164 9 1 -0.000054493 -0.000024325 -0.000003751 10 1 0.000019880 0.000013418 0.000013379 11 1 -0.000022301 0.000021780 0.000032988 12 35 -0.000026334 -0.000029676 -0.000001072 13 1 0.000000842 0.000027101 0.000003081 14 6 0.000039086 0.000036692 -0.000013542 15 1 0.000005075 -0.000016764 -0.000002321 16 1 0.000031523 -0.000011000 0.000054527 17 1 0.000032106 0.000003407 0.000006054 ------------------------------------------------------------------- Cartesian Forces: Max 0.006359148 RMS 0.001462906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003270746 RMS 0.000568848 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-04 DEPred=-1.43D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 7.0228D-01 3.7197D-01 Trust test= 9.95D-01 RLast= 1.24D-01 DXMaxT set to 4.18D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.01309 0.01861 0.02157 0.02197 Eigenvalues --- 0.02204 0.02233 0.02260 0.02393 0.02704 Eigenvalues --- 0.03012 0.06696 0.07095 0.12205 0.13578 Eigenvalues --- 0.14473 0.15837 0.16011 0.16033 0.16122 Eigenvalues --- 0.17792 0.21040 0.22524 0.23286 0.23633 Eigenvalues --- 0.24240 0.25677 0.28518 0.31474 0.32763 Eigenvalues --- 0.34174 0.34254 0.34999 0.35482 0.35683 Eigenvalues --- 0.35795 0.36104 0.38270 0.42842 0.45002 Eigenvalues --- 0.46841 0.48102 0.49212 0.944091000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54109833D-06 EMin= 1.26604112D-03 Quartic linear search produced a step of 0.01027. Iteration 1 RMS(Cart)= 0.00426429 RMS(Int)= 0.00002095 Iteration 2 RMS(Cart)= 0.00002144 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29258 -0.00008 -0.00001 -0.00017 -0.00018 2.29239 R2 2.83973 0.00000 0.00001 0.00035 0.00036 2.84009 R3 2.86104 -0.00007 -0.00001 -0.00026 -0.00026 2.86078 R4 2.64155 -0.00010 -0.00001 -0.00024 -0.00025 2.64131 R5 2.63782 -0.00004 -0.00001 -0.00001 -0.00002 2.63779 R6 2.61526 0.00006 0.00001 0.00015 0.00016 2.61541 R7 2.04352 -0.00000 0.00000 -0.00000 -0.00000 2.04352 R8 2.62613 0.00001 -0.00000 -0.00008 -0.00008 2.62605 R9 3.62364 -0.00003 -0.00000 -0.00016 -0.00016 3.62348 R10 2.62750 0.00002 0.00000 0.00006 0.00006 2.62756 R11 2.04395 -0.00000 -0.00000 0.00000 0.00000 2.04395 R12 2.62672 -0.00002 -0.00000 -0.00003 -0.00003 2.62669 R13 2.04695 0.00001 -0.00000 0.00002 0.00002 2.04697 R14 2.04531 0.00005 0.00000 0.00006 0.00007 2.04538 R15 2.05612 -0.00000 0.00000 0.00001 0.00001 2.05613 R16 2.06677 0.00004 -0.00000 -0.00005 -0.00006 2.06671 R17 2.06437 0.00001 -0.00000 0.00014 0.00014 2.06450 A1 2.09916 0.00007 -0.00002 0.00018 0.00016 2.09932 A2 2.11842 0.00016 0.00005 0.00059 0.00064 2.11906 A3 2.06543 -0.00021 -0.00002 -0.00075 -0.00077 2.06466 A4 2.05653 0.00005 0.00000 -0.00001 -0.00000 2.05653 A5 2.13782 -0.00010 -0.00001 -0.00013 -0.00014 2.13767 A6 2.08818 0.00009 0.00002 0.00014 0.00016 2.08834 A7 2.08477 -0.00006 -0.00001 -0.00012 -0.00013 2.08464 A8 2.08135 0.00004 0.00003 0.00012 0.00015 2.08150 A9 2.11700 0.00002 -0.00002 0.00001 -0.00001 2.11699 A10 2.11824 0.00002 -0.00000 0.00008 0.00008 2.11832 A11 2.08415 -0.00003 -0.00000 -0.00019 -0.00019 2.08396 A12 2.08079 0.00002 0.00000 0.00011 0.00011 2.08091 A13 2.07643 -0.00001 0.00000 -0.00005 -0.00005 2.07638 A14 2.10074 0.00004 -0.00000 0.00028 0.00028 2.10102 A15 2.10601 -0.00003 0.00000 -0.00023 -0.00023 2.10578 A16 2.10282 -0.00001 0.00000 -0.00001 -0.00001 2.10280 A17 2.08485 -0.00002 0.00000 -0.00018 -0.00018 2.08467 A18 2.09550 0.00003 -0.00000 0.00019 0.00019 2.09569 A19 2.09534 -0.00002 -0.00001 -0.00004 -0.00005 2.09529 A20 2.10213 -0.00002 0.00000 -0.00008 -0.00008 2.10205 A21 2.08555 0.00004 0.00001 0.00011 0.00012 2.08567 A22 1.90351 0.00001 0.00002 0.00033 0.00035 1.90386 A23 1.92651 -0.00003 0.00000 0.00066 0.00066 1.92716 A24 1.93847 -0.00004 -0.00002 -0.00131 -0.00133 1.93714 A25 1.89952 0.00003 0.00000 0.00085 0.00085 1.90038 A26 1.92403 0.00003 0.00001 -0.00022 -0.00021 1.92383 A27 1.87137 0.00001 -0.00002 -0.00028 -0.00030 1.87107 D1 0.62832 -0.00327 0.00000 0.00000 -0.00000 0.62832 D2 -2.55253 -0.00208 0.00033 -0.00000 0.00033 -2.55220 D3 -2.53268 -0.00175 0.00048 0.00095 0.00143 -2.53125 D4 0.56965 -0.00056 0.00081 0.00095 0.00176 0.57141 D5 -0.13480 0.00078 0.00027 0.01047 0.01074 -0.12407 D6 1.95126 0.00080 0.00029 0.01212 0.01240 1.96366 D7 -2.25870 0.00076 0.00026 0.01136 0.01161 -2.24709 D8 3.02643 -0.00075 -0.00022 0.00951 0.00929 3.03572 D9 -1.17070 -0.00073 -0.00020 0.01116 0.01096 -1.15975 D10 0.90253 -0.00077 -0.00023 0.01040 0.01017 0.91270 D11 3.11678 0.00060 0.00016 -0.00023 -0.00007 3.11671 D12 -0.03661 0.00069 0.00016 0.00032 0.00048 -0.03613 D13 0.01329 -0.00056 -0.00016 -0.00022 -0.00038 0.01291 D14 -3.14010 -0.00046 -0.00016 0.00032 0.00016 -3.13994 D15 -3.13740 -0.00067 -0.00019 -0.00020 -0.00040 -3.13780 D16 0.02399 -0.00072 -0.00020 0.00040 0.00020 0.02419 D17 -0.03576 0.00055 0.00014 -0.00021 -0.00007 -0.03582 D18 3.12564 0.00050 0.00014 0.00039 0.00053 3.12617 D19 0.01097 0.00022 0.00008 0.00014 0.00022 0.01120 D20 -3.12927 0.00014 0.00006 -0.00033 -0.00027 -3.12954 D21 -3.11857 0.00013 0.00008 -0.00041 -0.00033 -3.11891 D22 0.02437 0.00005 0.00006 -0.00089 -0.00083 0.02354 D23 -0.01261 0.00012 0.00002 0.00036 0.00038 -0.01223 D24 3.13302 -0.00003 -0.00003 0.00026 0.00023 3.13324 D25 3.12763 0.00021 0.00004 0.00084 0.00088 3.12851 D26 -0.00992 0.00006 -0.00001 0.00073 0.00072 -0.00920 D27 -0.01017 -0.00013 -0.00004 -0.00079 -0.00084 -0.01100 D28 3.13861 -0.00019 -0.00007 0.00006 -0.00001 3.13860 D29 3.12738 0.00002 0.00001 -0.00069 -0.00068 3.12670 D30 -0.00703 -0.00004 -0.00002 0.00017 0.00015 -0.00688 D31 0.03434 -0.00021 -0.00004 0.00072 0.00068 0.03502 D32 -3.12687 -0.00015 -0.00004 0.00012 0.00009 -3.12678 D33 -3.11449 -0.00015 -0.00001 -0.00014 -0.00015 -3.11464 D34 0.00749 -0.00010 -0.00001 -0.00074 -0.00075 0.00675 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.019505 0.001800 NO RMS Displacement 0.004264 0.001200 NO Predicted change in Energy=-8.162493D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004036 -0.801316 0.161278 2 6 0 -0.000504 -0.283139 1.258109 3 6 0 1.269103 -0.188367 2.056768 4 6 0 2.460960 0.039252 1.363022 5 6 0 3.645650 0.161948 2.067975 6 6 0 3.678305 0.050477 3.452759 7 6 0 2.489826 -0.174676 4.138441 8 6 0 1.286386 -0.273392 3.449930 9 1 0 0.368854 -0.435090 4.000846 10 1 0 2.506780 -0.265610 5.217693 11 1 0 4.614403 0.141439 3.986925 12 35 0 5.277046 0.494036 1.116700 13 1 0 2.440023 0.105532 0.283875 14 6 0 -1.274645 0.260529 1.868647 15 1 0 -2.071317 0.214604 1.129006 16 1 0 -1.564934 -0.334741 2.738972 17 1 0 -1.136568 1.288513 2.211744 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213081 0.000000 3 C 2.359870 1.502910 0.000000 4 C 2.861332 2.484703 1.397719 0.000000 5 C 4.221933 3.761439 2.402253 1.384016 0.000000 6 C 5.005962 4.296676 2.794654 2.418482 1.389647 7 C 4.731771 3.809175 2.413237 2.783801 2.395011 8 C 3.569084 2.541704 1.395861 2.415068 2.768654 9 H 3.874210 2.771664 2.156562 3.400004 3.850953 10 H 5.667278 4.686692 3.395476 3.866979 3.376471 11 H 6.064639 5.378110 3.876249 3.395972 2.149715 12 Br 5.513203 5.336341 4.172890 2.863187 1.917462 13 H 2.602199 2.656383 2.144897 1.081383 2.154003 14 C 2.382782 1.513859 2.589894 3.776158 4.925317 15 H 2.505131 2.133702 3.490206 4.541701 5.793802 16 H 3.053501 2.154777 2.918663 4.270941 5.277037 17 H 3.142097 2.161054 2.827091 3.901691 4.915224 6 7 8 9 10 6 C 0.000000 7 C 1.390445 0.000000 8 C 2.413748 1.389985 0.000000 9 H 3.389490 2.141324 1.082368 0.000000 10 H 2.141816 1.083209 2.148117 2.465799 0.000000 11 H 1.081613 2.153303 3.396490 4.284538 2.474379 12 Br 2.865290 4.164936 4.685965 5.768182 5.006952 13 H 3.402675 3.865058 3.390924 4.289276 4.948208 14 C 5.204349 4.417308 3.056863 2.780513 5.078593 15 H 6.203622 5.478345 4.110839 3.824134 6.156861 16 H 5.305605 4.292460 2.939260 2.311262 4.767357 17 H 5.124047 4.359336 3.137412 2.904822 4.972425 11 12 13 14 15 11 H 0.000000 12 Br 2.966751 0.000000 13 H 4.294391 2.982152 0.000000 14 C 6.259566 6.598834 4.041570 0.000000 15 H 7.271307 7.353685 4.591115 1.088055 0.000000 16 H 6.322052 7.080348 4.718159 1.093655 1.774879 17 H 6.127047 6.554751 4.231799 1.092489 1.788675 16 17 16 H 0.000000 17 H 1.759666 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9997001 0.4673748 0.3878801 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5940255761 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.98D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000212 0.001530 -0.000191 Rot= 1.000000 -0.000282 0.000037 -0.000117 Ang= -0.04 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) = -2958.54717143 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000755362 0.003414908 -0.001620311 2 6 -0.000859128 -0.006205659 0.002115636 3 6 -0.000341310 0.006034245 -0.000206206 4 6 0.000413146 -0.003229389 -0.000318979 5 6 0.000005299 0.000004132 0.000008399 6 6 0.000017325 -0.000017881 -0.000006283 7 6 -0.000024333 0.000006540 -0.000003775 8 6 0.000027390 0.000002099 0.000015002 9 1 -0.000005501 -0.000011630 -0.000002725 10 1 0.000001325 -0.000001418 0.000004790 11 1 -0.000008374 0.000011315 0.000004995 12 35 0.000008145 -0.000006069 -0.000005600 13 1 0.000003289 0.000004314 0.000003116 14 6 -0.000010872 -0.000005202 -0.000025829 15 1 0.000005836 -0.000010100 0.000008828 16 1 -0.000003543 0.000010457 0.000017595 17 1 0.000015943 -0.000000661 0.000011347 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205659 RMS 0.001440719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003250213 RMS 0.000563830 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.77D-07 DEPred=-8.16D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.70D-02 DXMaxT set to 4.18D-01 ITU= 0 1 0 Eigenvalues --- 0.00103 0.01309 0.01798 0.02154 0.02192 Eigenvalues --- 0.02203 0.02230 0.02271 0.02444 0.02712 Eigenvalues --- 0.03029 0.06697 0.06994 0.12177 0.13641 Eigenvalues --- 0.14474 0.15842 0.16011 0.16044 0.16157 Eigenvalues --- 0.17836 0.20978 0.22516 0.23289 0.23676 Eigenvalues --- 0.24176 0.25987 0.28357 0.31493 0.32831 Eigenvalues --- 0.34160 0.34251 0.35001 0.35470 0.35669 Eigenvalues --- 0.35794 0.36105 0.38032 0.42946 0.44824 Eigenvalues --- 0.46882 0.48103 0.49204 0.946111000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.81129326D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37135 -0.37135 Iteration 1 RMS(Cart)= 0.00159743 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29239 0.00001 -0.00007 0.00006 -0.00001 2.29238 R2 2.84009 -0.00001 0.00013 -0.00010 0.00003 2.84012 R3 2.86078 -0.00000 -0.00010 0.00006 -0.00004 2.86074 R4 2.64131 -0.00001 -0.00009 0.00007 -0.00002 2.64128 R5 2.63779 -0.00000 -0.00001 0.00003 0.00002 2.63782 R6 2.61541 0.00002 0.00006 -0.00001 0.00005 2.61546 R7 2.04352 -0.00000 -0.00000 -0.00001 -0.00001 2.04351 R8 2.62605 0.00001 -0.00003 0.00004 0.00001 2.62606 R9 3.62348 0.00001 -0.00006 0.00012 0.00006 3.62354 R10 2.62756 0.00002 0.00002 -0.00000 0.00002 2.62758 R11 2.04395 -0.00000 0.00000 -0.00001 -0.00001 2.04394 R12 2.62669 -0.00002 -0.00001 -0.00002 -0.00003 2.62666 R13 2.04697 0.00000 0.00001 0.00001 0.00002 2.04698 R14 2.04538 0.00000 0.00002 -0.00002 0.00000 2.04538 R15 2.05613 -0.00001 0.00000 -0.00004 -0.00004 2.05609 R16 2.06671 0.00001 -0.00002 -0.00000 -0.00002 2.06668 R17 2.06450 0.00000 0.00005 0.00002 0.00007 2.06457 A1 2.09932 0.00001 0.00006 0.00001 0.00006 2.09938 A2 2.11906 0.00005 0.00024 -0.00008 0.00016 2.11921 A3 2.06466 -0.00003 -0.00028 0.00007 -0.00021 2.06445 A4 2.05653 0.00000 -0.00000 -0.00004 -0.00004 2.05649 A5 2.13767 -0.00000 -0.00005 0.00011 0.00006 2.13773 A6 2.08834 0.00004 0.00006 -0.00007 -0.00001 2.08833 A7 2.08464 -0.00002 -0.00005 0.00005 -0.00000 2.08464 A8 2.08150 0.00002 0.00006 -0.00001 0.00004 2.08154 A9 2.11699 0.00001 -0.00000 -0.00004 -0.00004 2.11695 A10 2.11832 -0.00000 0.00003 -0.00003 -0.00000 2.11832 A11 2.08396 0.00000 -0.00007 0.00005 -0.00002 2.08394 A12 2.08091 0.00000 0.00004 -0.00002 0.00002 2.08093 A13 2.07638 0.00001 -0.00002 0.00001 -0.00000 2.07637 A14 2.10102 0.00000 0.00010 -0.00004 0.00007 2.10109 A15 2.10578 -0.00001 -0.00008 0.00002 -0.00006 2.10572 A16 2.10280 0.00000 -0.00000 0.00000 -0.00000 2.10280 A17 2.08467 -0.00000 -0.00007 0.00005 -0.00002 2.08465 A18 2.09569 0.00000 0.00007 -0.00004 0.00003 2.09571 A19 2.09529 -0.00001 -0.00002 0.00004 0.00002 2.09531 A20 2.10205 0.00000 -0.00003 -0.00000 -0.00003 2.10202 A21 2.08567 0.00001 0.00005 -0.00004 0.00000 2.08568 A22 1.90386 0.00000 0.00013 -0.00001 0.00012 1.90398 A23 1.92716 0.00002 0.00024 0.00021 0.00045 1.92762 A24 1.93714 -0.00002 -0.00049 -0.00009 -0.00058 1.93656 A25 1.90038 -0.00000 0.00032 -0.00006 0.00026 1.90063 A26 1.92383 0.00002 -0.00008 0.00009 0.00001 1.92384 A27 1.87107 -0.00001 -0.00011 -0.00013 -0.00024 1.87083 D1 0.62832 -0.00325 -0.00000 0.00000 -0.00000 0.62832 D2 -2.55220 -0.00206 0.00012 0.00025 0.00037 -2.55183 D3 -2.53125 -0.00175 0.00053 -0.00007 0.00046 -2.53079 D4 0.57141 -0.00056 0.00065 0.00018 0.00083 0.57225 D5 -0.12407 0.00076 0.00399 -0.00003 0.00396 -0.12011 D6 1.96366 0.00077 0.00461 0.00002 0.00462 1.96828 D7 -2.24709 0.00076 0.00431 -0.00007 0.00424 -2.24285 D8 3.03572 -0.00076 0.00345 0.00004 0.00349 3.03921 D9 -1.15975 -0.00075 0.00407 0.00009 0.00416 -1.15559 D10 0.91270 -0.00076 0.00378 -0.00000 0.00377 0.91647 D11 3.11671 0.00060 -0.00003 0.00026 0.00023 3.11695 D12 -0.03613 0.00068 0.00018 0.00005 0.00022 -0.03591 D13 0.01291 -0.00055 -0.00014 0.00001 -0.00013 0.01278 D14 -3.13994 -0.00047 0.00006 -0.00020 -0.00014 -3.14008 D15 -3.13780 -0.00065 -0.00015 0.00008 -0.00007 -3.13787 D16 0.02419 -0.00072 0.00007 -0.00000 0.00007 0.02427 D17 -0.03582 0.00056 -0.00002 0.00033 0.00031 -0.03551 D18 3.12617 0.00049 0.00020 0.00026 0.00045 3.12662 D19 0.01120 0.00021 0.00008 -0.00017 -0.00008 0.01111 D20 -3.12954 0.00014 -0.00010 -0.00018 -0.00028 -3.12982 D21 -3.11891 0.00013 -0.00012 0.00005 -0.00007 -3.11898 D22 0.02354 0.00006 -0.00031 0.00004 -0.00027 0.02327 D23 -0.01223 0.00012 0.00014 -0.00002 0.00012 -0.01211 D24 3.13324 -0.00003 0.00008 0.00022 0.00030 3.13354 D25 3.12851 0.00019 0.00033 -0.00001 0.00031 3.12883 D26 -0.00920 0.00004 0.00027 0.00023 0.00050 -0.00870 D27 -0.01100 -0.00011 -0.00031 0.00037 0.00006 -0.01094 D28 3.13860 -0.00019 -0.00000 -0.00010 -0.00011 3.13850 D29 3.12670 0.00004 -0.00025 0.00013 -0.00012 3.12658 D30 -0.00688 -0.00004 0.00006 -0.00034 -0.00029 -0.00717 D31 0.03502 -0.00023 0.00025 -0.00053 -0.00028 0.03474 D32 -3.12678 -0.00016 0.00003 -0.00045 -0.00042 -3.12720 D33 -3.11464 -0.00015 -0.00006 -0.00005 -0.00011 -3.11475 D34 0.00675 -0.00008 -0.00028 0.00003 -0.00025 0.00650 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007434 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-9.752720D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.004115 -0.801157 0.161050 2 6 0 -0.000535 -0.283205 1.257979 3 6 0 1.269007 -0.188325 2.056759 4 6 0 2.460831 0.039662 1.363102 5 6 0 3.645533 0.162199 2.068110 6 6 0 3.678185 0.050302 3.452864 7 6 0 2.489719 -0.175262 4.138457 8 6 0 1.286336 -0.274034 3.449891 9 1 0 0.368865 -0.436443 4.000702 10 1 0 2.506705 -0.266624 5.217681 11 1 0 4.614193 0.141411 3.987148 12 35 0 5.276974 0.494338 1.116868 13 1 0 2.439931 0.106347 0.283983 14 6 0 -1.274535 0.260718 1.868532 15 1 0 -2.072206 0.211532 1.130207 16 1 0 -1.562919 -0.331514 2.741544 17 1 0 -1.136792 1.290053 2.207810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213074 0.000000 3 C 2.359921 1.502927 0.000000 4 C 2.861356 2.484677 1.397707 0.000000 5 C 4.221949 3.761450 2.402264 1.384041 0.000000 6 C 5.005978 4.296711 2.794672 2.418506 1.389651 7 C 4.731780 3.809222 2.413250 2.783815 2.395020 8 C 3.569093 2.541771 1.395874 2.415064 2.768651 9 H 3.874144 2.771727 2.156556 3.399991 3.850953 10 H 5.667293 4.686766 3.395506 3.867002 3.376480 11 H 6.064675 5.378139 3.876260 3.396018 2.149754 12 Br 5.513160 5.336345 4.172915 2.863218 1.917493 13 H 2.602283 2.656368 2.144907 1.081379 2.153997 14 C 2.382859 1.513837 2.589725 3.775883 4.925100 15 H 2.505177 2.133755 3.490285 4.542269 5.794362 16 H 3.055341 2.155074 2.917060 4.269478 5.274963 17 H 3.140709 2.160648 2.827771 3.901269 4.915506 6 7 8 9 10 6 C 0.000000 7 C 1.390456 0.000000 8 C 2.413740 1.389968 0.000000 9 H 3.389491 2.141312 1.082369 0.000000 10 H 2.141819 1.083218 2.148125 2.465814 0.000000 11 H 1.081606 2.153268 3.396449 4.284496 2.474310 12 Br 2.865340 4.164991 4.685998 5.768222 5.007007 13 H 3.402678 3.865068 3.390935 4.289282 4.948226 14 C 5.204212 4.417268 3.056913 2.780818 5.078649 15 H 6.203848 5.478170 4.110537 3.823407 6.156501 16 H 5.302917 4.289483 2.936548 2.308307 4.764170 17 H 5.125538 4.361896 3.140172 2.908995 4.975705 11 12 13 14 15 11 H 0.000000 12 Br 2.966875 0.000000 13 H 4.294424 2.982121 0.000000 14 C 6.259384 6.598625 4.041272 0.000000 15 H 7.271517 7.354631 4.592008 1.088035 0.000000 16 H 6.319169 7.078541 4.717429 1.093643 1.775015 17 H 6.128560 6.554365 4.230273 1.092526 1.788696 16 17 16 H 0.000000 17 H 1.759527 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9995406 0.4673874 0.3878893 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5928971601 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.98D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000001 0.000517 -0.000072 Rot= 1.000000 -0.000081 0.000012 -0.000019 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) = -2958.54717153 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000752067 0.003407971 -0.001612279 2 6 -0.000861144 -0.006183562 0.002137869 3 6 -0.000332858 0.005995649 -0.000212401 4 6 0.000440234 -0.003216091 -0.000306053 5 6 0.000001471 -0.000003555 0.000002595 6 6 0.000004843 0.000001676 -0.000006292 7 6 -0.000007574 -0.000001919 -0.000003424 8 6 0.000010245 0.000001971 0.000006357 9 1 0.000000814 -0.000000897 -0.000000040 10 1 -0.000001404 -0.000000031 -0.000001322 11 1 0.000000875 0.000001547 -0.000000566 12 35 -0.000002183 -0.000000864 0.000002684 13 1 0.000000845 0.000001008 0.000000280 14 6 -0.000005526 -0.000006397 -0.000013943 15 1 -0.000001437 -0.000000205 0.000001921 16 1 -0.000001476 0.000004623 0.000001540 17 1 0.000002210 -0.000000923 0.000003073 ------------------------------------------------------------------- Cartesian Forces: Max 0.006183562 RMS 0.001435290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003242997 RMS 0.000562528 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.01D-07 DEPred=-9.75D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.01D-02 DXMaxT set to 4.18D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00097 0.01310 0.01771 0.02150 0.02186 Eigenvalues --- 0.02203 0.02230 0.02277 0.02434 0.02719 Eigenvalues --- 0.03013 0.06695 0.06901 0.12150 0.13697 Eigenvalues --- 0.14296 0.15840 0.16011 0.16043 0.16167 Eigenvalues --- 0.17860 0.20988 0.22566 0.23289 0.23614 Eigenvalues --- 0.24183 0.26178 0.28748 0.31504 0.32971 Eigenvalues --- 0.34165 0.34252 0.35022 0.35469 0.35692 Eigenvalues --- 0.35801 0.36106 0.38343 0.42963 0.45585 Eigenvalues --- 0.46902 0.48113 0.49195 0.945881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.70868039D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03332 -0.01629 -0.01703 Iteration 1 RMS(Cart)= 0.00012120 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29238 0.00001 -0.00000 0.00001 0.00001 2.29238 R2 2.84012 -0.00000 0.00001 -0.00002 -0.00002 2.84010 R3 2.86074 0.00000 -0.00001 0.00001 -0.00000 2.86074 R4 2.64128 -0.00000 -0.00000 0.00001 0.00001 2.64129 R5 2.63782 -0.00001 0.00000 0.00001 0.00001 2.63783 R6 2.61546 0.00000 0.00000 -0.00000 -0.00000 2.61546 R7 2.04351 -0.00000 -0.00000 0.00000 -0.00000 2.04351 R8 2.62606 -0.00000 -0.00000 -0.00001 -0.00002 2.62604 R9 3.62354 -0.00000 -0.00000 -0.00001 -0.00002 3.62352 R10 2.62758 0.00001 0.00000 0.00001 0.00001 2.62759 R11 2.04394 0.00000 -0.00000 0.00000 0.00000 2.04394 R12 2.62666 -0.00001 -0.00000 -0.00001 -0.00001 2.62665 R13 2.04698 -0.00000 0.00000 -0.00000 -0.00000 2.04698 R14 2.04538 -0.00000 0.00000 -0.00000 0.00000 2.04538 R15 2.05609 -0.00000 -0.00000 -0.00000 -0.00000 2.05609 R16 2.06668 -0.00000 -0.00000 -0.00000 -0.00000 2.06668 R17 2.06457 0.00000 0.00000 0.00000 0.00001 2.06458 A1 2.09938 -0.00002 0.00000 -0.00000 0.00000 2.09938 A2 2.11921 0.00002 0.00002 -0.00004 -0.00003 2.11919 A3 2.06445 0.00002 -0.00002 0.00005 0.00003 2.06448 A4 2.05649 -0.00000 -0.00000 -0.00002 -0.00002 2.05647 A5 2.13773 0.00001 -0.00000 0.00004 0.00004 2.13777 A6 2.08833 0.00003 0.00000 -0.00003 -0.00002 2.08831 A7 2.08464 -0.00001 -0.00000 0.00002 0.00002 2.08466 A8 2.08154 0.00001 0.00000 -0.00001 -0.00000 2.08153 A9 2.11695 0.00000 -0.00000 -0.00001 -0.00001 2.11694 A10 2.11832 -0.00000 0.00000 0.00000 0.00000 2.11832 A11 2.08394 0.00000 -0.00000 0.00001 0.00000 2.08394 A12 2.08093 -0.00000 0.00000 -0.00001 -0.00000 2.08093 A13 2.07637 0.00001 -0.00000 -0.00001 -0.00001 2.07636 A14 2.10109 -0.00000 0.00001 -0.00000 0.00000 2.10109 A15 2.10572 -0.00000 -0.00001 0.00001 0.00001 2.10573 A16 2.10280 0.00000 -0.00000 0.00001 0.00001 2.10281 A17 2.08465 0.00000 -0.00000 0.00000 -0.00000 2.08464 A18 2.09571 -0.00000 0.00000 -0.00001 -0.00001 2.09570 A19 2.09531 -0.00001 -0.00000 0.00001 0.00001 2.09532 A20 2.10202 0.00001 -0.00000 -0.00000 -0.00000 2.10201 A21 2.08568 0.00000 0.00000 -0.00001 -0.00000 2.08567 A22 1.90398 0.00000 0.00001 0.00002 0.00003 1.90401 A23 1.92762 0.00000 0.00003 0.00003 0.00006 1.92767 A24 1.93656 -0.00000 -0.00004 -0.00002 -0.00006 1.93650 A25 1.90063 -0.00000 0.00002 -0.00001 0.00002 1.90065 A26 1.92384 0.00000 -0.00000 0.00001 0.00001 1.92385 A27 1.87083 -0.00000 -0.00001 -0.00004 -0.00005 1.87078 D1 0.62832 -0.00324 -0.00000 0.00000 -0.00000 0.62832 D2 -2.55183 -0.00206 0.00002 -0.00001 0.00000 -2.55183 D3 -2.53079 -0.00174 0.00004 -0.00002 0.00002 -2.53077 D4 0.57225 -0.00056 0.00006 -0.00003 0.00002 0.57227 D5 -0.12011 0.00076 0.00031 -0.00001 0.00030 -0.11980 D6 1.96828 0.00076 0.00037 0.00001 0.00037 1.96865 D7 -2.24285 0.00076 0.00034 -0.00003 0.00031 -2.24254 D8 3.03921 -0.00076 0.00027 0.00001 0.00028 3.03949 D9 -1.15559 -0.00076 0.00033 0.00003 0.00035 -1.15523 D10 0.91647 -0.00076 0.00030 -0.00001 0.00029 0.91676 D11 3.11695 0.00060 0.00001 -0.00002 -0.00002 3.11693 D12 -0.03591 0.00068 0.00002 0.00001 0.00002 -0.03589 D13 0.01278 -0.00055 -0.00001 -0.00001 -0.00002 0.01276 D14 -3.14008 -0.00047 -0.00000 0.00002 0.00001 -3.14006 D15 -3.13787 -0.00065 -0.00001 0.00003 0.00002 -3.13785 D16 0.02427 -0.00072 0.00001 0.00004 0.00004 0.02431 D17 -0.03551 0.00055 0.00001 0.00002 0.00003 -0.03549 D18 3.12662 0.00049 0.00002 0.00003 0.00005 3.12667 D19 0.01111 0.00022 0.00000 -0.00002 -0.00002 0.01110 D20 -3.12982 0.00015 -0.00001 0.00003 0.00001 -3.12981 D21 -3.11898 0.00013 -0.00001 -0.00005 -0.00005 -3.11903 D22 0.02327 0.00007 -0.00002 -0.00000 -0.00002 0.02324 D23 -0.01211 0.00012 0.00001 0.00004 0.00005 -0.01206 D24 3.13354 -0.00003 0.00001 0.00005 0.00006 3.13361 D25 3.12883 0.00018 0.00003 -0.00000 0.00002 3.12885 D26 -0.00870 0.00003 0.00003 0.00000 0.00003 -0.00867 D27 -0.01094 -0.00011 -0.00001 -0.00004 -0.00005 -0.01099 D28 3.13850 -0.00019 -0.00000 -0.00001 -0.00002 3.13848 D29 3.12658 0.00004 -0.00002 -0.00004 -0.00006 3.12652 D30 -0.00717 -0.00004 -0.00001 -0.00002 -0.00003 -0.00720 D31 0.03474 -0.00022 0.00000 0.00001 0.00001 0.03475 D32 -3.12720 -0.00016 -0.00001 -0.00000 -0.00001 -3.12721 D33 -3.11475 -0.00015 -0.00001 -0.00001 -0.00002 -3.11477 D34 0.00650 -0.00008 -0.00002 -0.00002 -0.00004 0.00645 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-1.174237D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2131 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5029 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5138 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3977 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3959 -DE/DX = 0.0 ! ! R6 R(4,5) 1.384 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0814 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3897 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2858 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.422 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.2844 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.828 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.483 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6524 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4412 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.2633 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.2923 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3707 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4008 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2286 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9674 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3834 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6488 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4817 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4414 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0754 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0526 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4366 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.5004 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.0901 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.4442 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.9567 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.8982 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.2278 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.1906 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 36.0 -DE/DX = -0.0032 ! ! D2 D(1,2,3,8) -146.2092 -DE/DX = -0.0021 ! ! D3 D(14,2,3,4) -145.0035 -DE/DX = -0.0017 ! ! D4 D(14,2,3,8) 32.7873 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) -6.8816 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 112.7742 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -128.5056 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) 174.1339 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -66.2103 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 52.5099 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 178.5878 -DE/DX = 0.0006 ! ! D12 D(2,3,4,13) -2.0575 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.7322 -DE/DX = -0.0005 ! ! D14 D(8,3,4,13) -179.9131 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -179.7866 -DE/DX = -0.0006 ! ! D16 D(2,3,8,9) 1.3904 -DE/DX = -0.0007 ! ! D17 D(4,3,8,7) -2.0348 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 179.1422 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.6367 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.3257 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -178.7044 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.3332 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.694 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.5389 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.2685 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.4987 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.6269 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.8226 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.1396 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.4108 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.9906 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.1753 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.4618 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.3722 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01388860 RMS(Int)= 0.00898275 Iteration 2 RMS(Cart)= 0.00020831 RMS(Int)= 0.00898162 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00898162 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898162 Iteration 1 RMS(Cart)= 0.00797812 RMS(Int)= 0.00515232 Iteration 2 RMS(Cart)= 0.00458026 RMS(Int)= 0.00574762 Iteration 3 RMS(Cart)= 0.00262780 RMS(Int)= 0.00652817 Iteration 4 RMS(Cart)= 0.00150708 RMS(Int)= 0.00707382 Iteration 5 RMS(Cart)= 0.00086415 RMS(Int)= 0.00741133 Iteration 6 RMS(Cart)= 0.00049544 RMS(Int)= 0.00761177 Iteration 7 RMS(Cart)= 0.00028403 RMS(Int)= 0.00772876 Iteration 8 RMS(Cart)= 0.00016283 RMS(Int)= 0.00779647 Iteration 9 RMS(Cart)= 0.00009334 RMS(Int)= 0.00783550 Iteration 10 RMS(Cart)= 0.00005351 RMS(Int)= 0.00785794 Iteration 11 RMS(Cart)= 0.00003067 RMS(Int)= 0.00787082 Iteration 12 RMS(Cart)= 0.00001758 RMS(Int)= 0.00787822 Iteration 13 RMS(Cart)= 0.00001008 RMS(Int)= 0.00788246 Iteration 14 RMS(Cart)= 0.00000578 RMS(Int)= 0.00788489 Iteration 15 RMS(Cart)= 0.00000331 RMS(Int)= 0.00788628 Iteration 16 RMS(Cart)= 0.00000190 RMS(Int)= 0.00788708 Iteration 17 RMS(Cart)= 0.00000109 RMS(Int)= 0.00788754 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.00788780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.022227 -0.875170 0.191777 2 6 0 -0.002104 -0.296350 1.257887 3 6 0 1.269533 -0.216636 2.054987 4 6 0 2.457120 0.042887 1.364696 5 6 0 3.640314 0.175610 2.070341 6 6 0 3.675375 0.051494 3.453776 7 6 0 2.489840 -0.192710 4.137703 8 6 0 1.287783 -0.301912 3.448356 9 1 0 0.371840 -0.474204 3.998718 10 1 0 2.507543 -0.288146 5.216562 11 1 0 4.610076 0.151927 3.988684 12 35 0 5.265791 0.543097 1.121846 13 1 0 2.434553 0.123312 0.286541 14 6 0 -1.263317 0.285044 1.860524 15 1 0 -2.068935 0.218862 1.132199 16 1 0 -1.549969 -0.271436 2.757393 17 1 0 -1.109812 1.324330 2.160700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213272 0.000000 3 C 2.360903 1.502925 0.000000 4 C 2.892357 2.484809 1.397933 0.000000 5 C 4.248217 3.761654 2.403060 1.384015 0.000000 6 C 5.017131 4.297299 2.795815 2.418362 1.389434 7 C 4.727215 3.809707 2.414006 2.783189 2.394418 8 C 3.556692 2.542045 1.396095 2.414099 2.767916 9 H 3.848228 2.771934 2.156451 3.399094 3.850171 10 H 5.656218 4.687164 3.396077 3.866393 3.375937 11 H 6.076978 5.378700 3.877403 3.395942 2.149661 12 Br 5.553345 5.336094 4.173491 2.863183 1.917515 13 H 2.653623 2.656488 2.144817 1.081387 2.153726 14 C 2.381411 1.513885 2.589368 3.761135 4.909338 15 H 2.504060 2.133783 3.490926 4.535438 5.785975 16 H 3.046453 2.155231 2.906194 4.253841 5.254610 17 H 3.145998 2.160716 2.836730 3.872819 4.887886 6 7 8 9 10 6 C 0.000000 7 C 1.390282 0.000000 8 C 2.413611 1.389987 0.000000 9 H 3.389197 2.141139 1.082374 0.000000 10 H 2.141635 1.083217 2.148152 2.465561 0.000000 11 H 1.081610 2.153226 3.396403 4.284248 2.474266 12 Br 2.865135 4.164458 4.685214 5.767325 5.006555 13 H 3.402378 3.864502 3.390129 4.288597 4.947700 14 C 5.194581 4.415878 3.061673 2.796796 5.080446 15 H 6.197970 5.475845 4.111368 3.828140 6.154936 16 H 5.281425 4.269837 2.920821 2.296813 4.744596 17 H 5.117634 4.378064 3.170361 2.967883 5.002363 11 12 13 14 15 11 H 0.000000 12 Br 2.966772 0.000000 13 H 4.294134 2.981587 0.000000 14 C 6.248482 6.575826 4.022167 0.000000 15 H 7.264515 7.341896 4.583195 1.088052 0.000000 16 H 6.296147 7.056419 4.705035 1.093715 1.775098 17 H 6.118266 6.506755 4.185385 1.092605 1.788796 16 17 16 H 0.000000 17 H 1.759616 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9940326 0.4661618 0.3883988 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4084403547 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.99D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.011943 -0.029252 0.011045 Rot= 0.999986 -0.001094 -0.000458 -0.005203 Ang= -0.61 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) = -2958.54618492 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001937352 0.005530044 -0.002630500 2 6 -0.003080675 -0.012799966 0.004793562 3 6 0.000343797 0.010831153 -0.000376975 4 6 0.000037311 -0.004509271 -0.000705233 5 6 0.000296721 -0.000049682 0.000112063 6 6 0.000145491 0.000236199 -0.000092216 7 6 -0.000156784 -0.000138972 -0.000152017 8 6 -0.000233048 -0.000853215 -0.000073334 9 1 0.000011968 -0.000110568 0.000026273 10 1 -0.000044577 -0.000030160 -0.000008227 11 1 -0.000001097 -0.000040631 -0.000020397 12 35 -0.000032251 0.000005765 -0.000022691 13 1 0.000234947 -0.000025769 -0.000090639 14 6 0.000455720 0.001932043 -0.000757354 15 1 -0.000022493 0.000047196 -0.000018182 16 1 0.000355527 -0.000073024 -0.000173705 17 1 -0.000247910 0.000048858 0.000189573 ------------------------------------------------------------------- Cartesian Forces: Max 0.012799966 RMS 0.002736372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004788458 RMS 0.000888692 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00097 0.01312 0.01771 0.02151 0.02187 Eigenvalues --- 0.02203 0.02230 0.02277 0.02435 0.02720 Eigenvalues --- 0.03022 0.06696 0.06901 0.12148 0.13695 Eigenvalues --- 0.14296 0.15840 0.16011 0.16042 0.16166 Eigenvalues --- 0.17860 0.20972 0.22564 0.23283 0.23597 Eigenvalues --- 0.24175 0.26122 0.28728 0.31501 0.32969 Eigenvalues --- 0.34165 0.34252 0.35021 0.35468 0.35692 Eigenvalues --- 0.35801 0.36105 0.38341 0.42957 0.45575 Eigenvalues --- 0.46900 0.48113 0.49192 0.945881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.97511587D-04 EMin= 9.73814064D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03202723 RMS(Int)= 0.00061229 Iteration 2 RMS(Cart)= 0.00086601 RMS(Int)= 0.00007990 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00007990 Iteration 1 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000517 Iteration 2 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00000656 Iteration 4 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000711 Iteration 5 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29275 -0.00036 0.00000 -0.00105 -0.00105 2.29170 R2 2.84012 0.00005 0.00000 0.00111 0.00111 2.84123 R3 2.86083 -0.00000 0.00000 -0.00087 -0.00087 2.85996 R4 2.64171 -0.00009 0.00000 -0.00106 -0.00105 2.64066 R5 2.63824 -0.00023 0.00000 -0.00070 -0.00068 2.63755 R6 2.61541 0.00018 0.00000 0.00102 0.00102 2.61643 R7 2.04352 0.00008 0.00000 0.00012 0.00012 2.04364 R8 2.62565 -0.00004 0.00000 -0.00042 -0.00043 2.62522 R9 3.62358 -0.00001 0.00000 -0.00043 -0.00043 3.62315 R10 2.62725 0.00026 0.00000 0.00060 0.00058 2.62784 R11 2.04395 -0.00001 0.00000 -0.00004 -0.00004 2.04390 R12 2.62670 -0.00009 0.00000 -0.00026 -0.00026 2.62644 R13 2.04698 -0.00001 0.00000 -0.00000 -0.00000 2.04698 R14 2.04539 0.00002 0.00000 0.00027 0.00027 2.04566 R15 2.05612 0.00003 0.00000 0.00007 0.00007 2.05619 R16 2.06682 -0.00020 0.00000 -0.00035 -0.00035 2.06647 R17 2.06472 0.00006 0.00000 0.00022 0.00022 2.06494 A1 2.10061 -0.00057 0.00000 -0.00032 -0.00068 2.09993 A2 2.11670 0.00078 0.00000 0.00556 0.00520 2.12190 A3 2.06394 -0.00001 0.00000 -0.00235 -0.00271 2.06123 A4 2.05641 -0.00007 0.00000 0.00119 0.00101 2.05742 A5 2.13785 -0.00020 0.00000 -0.00114 -0.00133 2.13653 A6 2.08640 0.00040 0.00000 0.00219 0.00206 2.08847 A7 2.08553 -0.00013 0.00000 -0.00103 -0.00101 2.08452 A8 2.08105 0.00030 0.00000 0.00321 0.00320 2.08425 A9 2.11652 -0.00017 0.00000 -0.00216 -0.00217 2.11435 A10 2.11842 -0.00010 0.00000 0.00009 0.00008 2.11849 A11 2.08389 -0.00002 0.00000 -0.00055 -0.00055 2.08334 A12 2.08087 0.00011 0.00000 0.00047 0.00048 2.08135 A13 2.07600 0.00000 0.00000 -0.00009 -0.00011 2.07588 A14 2.10125 -0.00001 0.00000 0.00009 0.00009 2.10134 A15 2.10590 0.00001 0.00000 0.00004 0.00005 2.10595 A16 2.10281 0.00012 0.00000 0.00050 0.00049 2.10330 A17 2.08460 -0.00001 0.00000 -0.00006 -0.00005 2.08455 A18 2.09573 -0.00011 0.00000 -0.00043 -0.00042 2.09531 A19 2.09610 -0.00025 0.00000 -0.00110 -0.00108 2.09502 A20 2.10150 0.00016 0.00000 0.00017 0.00016 2.10167 A21 2.08536 0.00009 0.00000 0.00092 0.00090 2.08626 A22 1.90395 0.00007 0.00000 0.00262 0.00261 1.90656 A23 1.92770 -0.00064 0.00000 0.00164 0.00163 1.92934 A24 1.93651 0.00053 0.00000 -0.00421 -0.00421 1.93231 A25 1.90065 0.00018 0.00000 0.00204 0.00203 1.90268 A26 1.92387 -0.00014 0.00000 0.00083 0.00084 1.92471 A27 1.87078 -0.00002 0.00000 -0.00289 -0.00290 1.86788 D1 0.73304 -0.00479 0.00000 0.00000 0.00001 0.73304 D2 -2.48522 -0.00278 0.00000 0.03420 0.03421 -2.45101 D3 -2.47459 -0.00138 0.00000 0.04936 0.04929 -2.42530 D4 0.59035 0.00064 0.00000 0.08356 0.08348 0.67383 D5 -0.14429 0.00178 0.00000 0.04481 0.04486 -0.09943 D6 1.94415 0.00166 0.00000 0.04996 0.05001 1.99416 D7 -2.26701 0.00157 0.00000 0.04474 0.04479 -2.22222 D8 3.06397 -0.00161 0.00000 -0.00478 -0.00484 3.05914 D9 -1.13077 -0.00173 0.00000 0.00036 0.00032 -1.13046 D10 0.94125 -0.00182 0.00000 -0.00486 -0.00490 0.93634 D11 3.09764 0.00098 0.00000 0.01573 0.01577 3.11341 D12 -0.05770 0.00110 0.00000 0.01736 0.01740 -0.04029 D13 0.03037 -0.00094 0.00000 -0.01728 -0.01730 0.01307 D14 -3.12497 -0.00083 0.00000 -0.01564 -0.01567 -3.14064 D15 -3.11695 -0.00109 0.00000 -0.01929 -0.01929 -3.13625 D16 0.04741 -0.00114 0.00000 -0.01873 -0.01873 0.02868 D17 -0.05329 0.00093 0.00000 0.01543 0.01545 -0.03784 D18 3.11107 0.00089 0.00000 0.01599 0.01601 3.12708 D19 0.00414 0.00037 0.00000 0.00790 0.00790 0.01204 D20 -3.13457 0.00026 0.00000 0.00537 0.00536 -3.12921 D21 -3.12342 0.00025 0.00000 0.00619 0.00620 -3.11722 D22 0.02105 0.00014 0.00000 0.00366 0.00366 0.02472 D23 -0.01574 0.00024 0.00000 0.00355 0.00355 -0.01220 D24 3.13472 -0.00008 0.00000 -0.00152 -0.00153 3.13319 D25 3.12297 0.00035 0.00000 0.00608 0.00608 3.12905 D26 -0.00975 0.00002 0.00000 0.00101 0.00101 -0.00874 D27 -0.00741 -0.00026 0.00000 -0.00553 -0.00553 -0.01294 D28 -3.13865 -0.00038 0.00000 -0.00722 -0.00722 3.13732 D29 3.12529 0.00006 0.00000 -0.00044 -0.00044 3.12485 D30 -0.00595 -0.00005 0.00000 -0.00213 -0.00213 -0.00808 D31 0.04197 -0.00033 0.00000 -0.00402 -0.00401 0.03795 D32 -3.12218 -0.00029 0.00000 -0.00459 -0.00458 -3.12676 D33 -3.11005 -0.00021 0.00000 -0.00231 -0.00231 -3.11236 D34 0.00899 -0.00017 0.00000 -0.00288 -0.00288 0.00611 Item Value Threshold Converged? Maximum Force 0.001458 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.135071 0.001800 NO RMS Displacement 0.032137 0.001200 NO Predicted change in Energy=-1.522661D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021677 -0.918267 0.214845 2 6 0 -0.008002 -0.325987 1.273002 3 6 0 1.264969 -0.217588 2.065684 4 6 0 2.446995 0.050520 1.370268 5 6 0 3.632406 0.190365 2.071863 6 6 0 3.675254 0.055742 3.453865 7 6 0 2.495960 -0.210820 4.140855 8 6 0 1.291402 -0.325199 3.457011 9 1 0 0.380702 -0.519274 4.009099 10 1 0 2.520769 -0.321294 5.218135 11 1 0 4.611493 0.160536 3.985187 12 35 0 5.249509 0.578497 1.117751 13 1 0 2.421865 0.133974 0.292337 14 6 0 -1.260009 0.302571 1.845588 15 1 0 -2.068640 0.213306 1.123037 16 1 0 -1.552612 -0.199959 2.771682 17 1 0 -1.086981 1.352877 2.092479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212715 0.000000 3 C 2.360512 1.503513 0.000000 4 C 2.892731 2.485604 1.397380 0.000000 5 C 4.246163 3.762628 2.402336 1.384554 0.000000 6 C 5.010713 4.297470 2.794857 2.418682 1.389205 7 C 4.717259 3.808893 2.412823 2.783315 2.394408 8 C 3.547894 2.541328 1.395733 2.414758 2.768527 9 H 3.836335 2.770321 2.156341 3.399656 3.850981 10 H 5.643875 4.686020 3.394957 3.866493 3.375880 11 H 6.070054 5.378883 3.876428 3.396315 2.149491 12 Br 5.553462 5.337004 4.172395 2.862972 1.917289 13 H 2.661600 2.660361 2.146337 1.081449 2.152975 14 C 2.383953 1.513427 2.587377 3.745842 4.898930 15 H 2.509050 2.135312 3.491018 4.525327 5.779509 16 H 3.065476 2.155864 2.904739 4.245416 5.246572 17 H 3.133445 2.157388 2.828206 3.834933 4.860501 6 7 8 9 10 6 C 0.000000 7 C 1.390591 0.000000 8 C 2.414099 1.389850 0.000000 9 H 3.390133 2.141686 1.082516 0.000000 10 H 2.141878 1.083214 2.147770 2.465938 0.000000 11 H 1.081586 2.153513 3.396750 4.285127 2.474561 12 Br 2.865132 4.164638 4.685660 5.768039 5.006875 13 H 3.401817 3.864642 3.391747 4.290385 4.947781 14 C 5.196566 4.431605 3.082284 2.836924 5.104661 15 H 6.200799 5.488414 4.126416 3.855556 6.174003 16 H 5.278384 4.273838 2.928102 2.317513 4.753135 17 H 5.120040 4.413440 3.214746 3.054910 5.058501 11 12 13 14 15 11 H 0.000000 12 Br 2.967144 0.000000 13 H 4.293287 2.979006 0.000000 14 C 6.250807 6.555890 3.999651 0.000000 15 H 7.267660 7.327257 4.567384 1.088087 0.000000 16 H 6.292754 7.043460 4.696289 1.093528 1.776262 17 H 6.121816 6.457620 4.127740 1.092720 1.789440 16 17 16 H 0.000000 17 H 1.757677 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9827840 0.4667434 0.3895074 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4854608211 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.017718 -0.021586 0.014103 Rot= 0.999991 -0.000779 -0.001065 -0.003987 Ang= -0.48 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 Symmetry not 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) = -2958.54633647 A.U. after 12 cycles NFock= 12 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001046990 0.003615266 -0.001934200 2 6 -0.001309501 -0.006689249 0.002552013 3 6 -0.000174550 0.006552162 -0.000194686 4 6 0.000497823 -0.003495398 -0.000446376 5 6 -0.000036720 0.000014111 -0.000022219 6 6 -0.000037984 -0.000030679 0.000063783 7 6 0.000069254 0.000042906 0.000041273 8 6 -0.000142443 -0.000066404 -0.000105546 9 1 -0.000038203 0.000006248 0.000006406 10 1 0.000000326 0.000005298 0.000012860 11 1 -0.000007857 -0.000021384 0.000001893 12 35 0.000042744 0.000006163 -0.000033026 13 1 -0.000002097 -0.000004781 -0.000006080 14 6 0.000048937 0.000046635 0.000097370 15 1 0.000006473 0.000030643 -0.000024662 16 1 0.000075355 -0.000037472 0.000040692 17 1 -0.000038548 0.000025936 -0.000049496 ------------------------------------------------------------------- Cartesian Forces: Max 0.006689249 RMS 0.001575748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003545698 RMS 0.000617384 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.52D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 7.0228D-01 4.2312D-01 Trust test= 9.95D-01 RLast= 1.41D-01 DXMaxT set to 4.23D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.01309 0.01786 0.02155 0.02186 Eigenvalues --- 0.02203 0.02232 0.02274 0.02455 0.02718 Eigenvalues --- 0.03037 0.06685 0.06914 0.12148 0.13694 Eigenvalues --- 0.14223 0.15832 0.16011 0.16040 0.16164 Eigenvalues --- 0.17861 0.20998 0.22566 0.23289 0.23600 Eigenvalues --- 0.24179 0.26128 0.28792 0.31505 0.32984 Eigenvalues --- 0.34168 0.34254 0.35022 0.35469 0.35692 Eigenvalues --- 0.35801 0.36106 0.38350 0.42958 0.45560 Eigenvalues --- 0.46900 0.48113 0.49196 0.945741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.80077515D-06 EMin= 9.62823345D-04 Quartic linear search produced a step of 0.01576. Iteration 1 RMS(Cart)= 0.00716107 RMS(Int)= 0.00006078 Iteration 2 RMS(Cart)= 0.00006241 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Iteration 1 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29170 -0.00009 -0.00002 -0.00014 -0.00015 2.29155 R2 2.84123 0.00000 0.00002 0.00027 0.00029 2.84152 R3 2.85996 -0.00002 -0.00001 -0.00016 -0.00017 2.85979 R4 2.64066 -0.00006 -0.00002 -0.00004 -0.00006 2.64061 R5 2.63755 -0.00008 -0.00001 -0.00017 -0.00018 2.63737 R6 2.61643 0.00001 0.00002 -0.00003 -0.00001 2.61641 R7 2.04364 0.00001 0.00000 0.00000 0.00001 2.04365 R8 2.62522 0.00010 -0.00001 0.00019 0.00018 2.62540 R9 3.62315 0.00005 -0.00001 0.00030 0.00029 3.62344 R10 2.62784 -0.00001 0.00001 -0.00008 -0.00007 2.62776 R11 2.04390 -0.00001 -0.00000 -0.00002 -0.00002 2.04388 R12 2.62644 0.00005 -0.00000 0.00016 0.00016 2.62660 R13 2.04698 0.00001 -0.00000 0.00002 0.00002 2.04700 R14 2.04566 0.00003 0.00000 0.00001 0.00001 2.04567 R15 2.05619 0.00001 0.00000 0.00000 0.00000 2.05619 R16 2.06647 0.00003 -0.00001 -0.00016 -0.00016 2.06631 R17 2.06494 0.00001 0.00000 0.00026 0.00026 2.06520 A1 2.09993 -0.00004 -0.00001 -0.00030 -0.00032 2.09961 A2 2.12190 0.00023 0.00008 0.00089 0.00097 2.12287 A3 2.06123 -0.00016 -0.00004 -0.00058 -0.00063 2.06060 A4 2.05742 0.00011 0.00002 0.00016 0.00017 2.05759 A5 2.13653 -0.00022 -0.00002 -0.00047 -0.00049 2.13603 A6 2.08847 0.00016 0.00003 0.00033 0.00037 2.08883 A7 2.08452 -0.00009 -0.00002 -0.00022 -0.00023 2.08429 A8 2.08425 0.00004 0.00005 0.00010 0.00015 2.08440 A9 2.11435 0.00005 -0.00003 0.00011 0.00008 2.11443 A10 2.11849 -0.00001 0.00000 -0.00001 -0.00001 2.11849 A11 2.08334 -0.00001 -0.00001 0.00000 -0.00000 2.08334 A12 2.08135 0.00002 0.00001 0.00000 0.00001 2.08136 A13 2.07588 0.00003 -0.00000 0.00012 0.00012 2.07600 A14 2.10134 -0.00001 0.00000 -0.00008 -0.00008 2.10127 A15 2.10595 -0.00003 0.00000 -0.00004 -0.00004 2.10591 A16 2.10330 -0.00003 0.00001 -0.00010 -0.00009 2.10321 A17 2.08455 0.00002 -0.00000 0.00009 0.00009 2.08464 A18 2.09531 0.00002 -0.00001 0.00001 0.00000 2.09531 A19 2.09502 -0.00005 -0.00002 -0.00011 -0.00013 2.09489 A20 2.10167 0.00001 0.00000 0.00014 0.00014 2.10181 A21 2.08626 0.00004 0.00001 -0.00002 -0.00000 2.08626 A22 1.90656 0.00000 0.00004 0.00040 0.00044 1.90700 A23 1.92934 -0.00011 0.00003 0.00100 0.00103 1.93036 A24 1.93231 0.00005 -0.00007 -0.00155 -0.00162 1.93069 A25 1.90268 0.00007 0.00003 0.00149 0.00152 1.90420 A26 1.92471 -0.00004 0.00001 -0.00102 -0.00101 1.92370 A27 1.86788 0.00004 -0.00005 -0.00029 -0.00034 1.86755 D1 0.73304 -0.00355 0.00000 0.00000 -0.00000 0.73304 D2 -2.45101 -0.00224 0.00054 0.00071 0.00125 -2.44977 D3 -2.42530 -0.00191 0.00078 0.00099 0.00177 -2.42354 D4 0.67383 -0.00061 0.00132 0.00170 0.00301 0.67684 D5 -0.09943 0.00083 0.00071 0.01690 0.01760 -0.08183 D6 1.99416 0.00085 0.00079 0.01961 0.02040 2.01456 D7 -2.22222 0.00086 0.00071 0.01890 0.01961 -2.20261 D8 3.05914 -0.00082 -0.00008 0.01590 0.01582 3.07496 D9 -1.13046 -0.00080 0.00000 0.01861 0.01862 -1.11184 D10 0.93634 -0.00080 -0.00008 0.01791 0.01783 0.95417 D11 3.11341 0.00066 0.00025 0.00082 0.00107 3.11448 D12 -0.04029 0.00074 0.00027 0.00045 0.00073 -0.03957 D13 0.01307 -0.00059 -0.00027 0.00015 -0.00012 0.01295 D14 -3.14064 -0.00051 -0.00025 -0.00021 -0.00046 -3.14110 D15 -3.13625 -0.00072 -0.00030 -0.00034 -0.00065 -3.13689 D16 0.02868 -0.00080 -0.00030 -0.00076 -0.00106 0.02762 D17 -0.03784 0.00060 0.00024 0.00037 0.00062 -0.03723 D18 3.12708 0.00052 0.00025 -0.00005 0.00020 3.12728 D19 0.01204 0.00023 0.00012 -0.00016 -0.00003 0.01201 D20 -3.12921 0.00015 0.00008 -0.00044 -0.00035 -3.12956 D21 -3.11722 0.00016 0.00010 0.00022 0.00032 -3.11690 D22 0.02472 0.00007 0.00006 -0.00006 -0.00000 0.02471 D23 -0.01220 0.00012 0.00006 -0.00036 -0.00031 -0.01250 D24 3.13319 -0.00005 -0.00002 -0.00033 -0.00036 3.13283 D25 3.12905 0.00020 0.00010 -0.00008 0.00001 3.12907 D26 -0.00874 0.00004 0.00002 -0.00005 -0.00004 -0.00878 D27 -0.01294 -0.00010 -0.00009 0.00089 0.00081 -0.01213 D28 3.13732 -0.00020 -0.00011 0.00024 0.00013 3.13745 D29 3.12485 0.00006 -0.00001 0.00086 0.00086 3.12571 D30 -0.00808 -0.00004 -0.00003 0.00021 0.00018 -0.00790 D31 0.03795 -0.00026 -0.00006 -0.00091 -0.00097 0.03698 D32 -3.12676 -0.00018 -0.00007 -0.00049 -0.00056 -3.12733 D33 -3.11236 -0.00016 -0.00004 -0.00025 -0.00029 -3.11265 D34 0.00611 -0.00008 -0.00005 0.00017 0.00012 0.00623 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.034393 0.001800 NO RMS Displacement 0.007161 0.001200 NO Predicted change in Energy=-1.538045D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020967 -0.917684 0.214205 2 6 0 -0.008145 -0.326158 1.272701 3 6 0 1.264889 -0.217252 2.065503 4 6 0 2.446754 0.052394 1.370471 5 6 0 3.632009 0.191366 2.072487 6 6 0 3.674668 0.054390 3.454360 7 6 0 2.495388 -0.213293 4.140858 8 6 0 1.290980 -0.327432 3.456539 9 1 0 0.380280 -0.522922 4.008144 10 1 0 2.520056 -0.325475 5.217976 11 1 0 4.610876 0.158220 3.985902 12 35 0 5.249375 0.581072 1.119156 13 1 0 2.421739 0.137376 0.292653 14 6 0 -1.259599 0.303156 1.845431 15 1 0 -2.073032 0.199713 1.130195 16 1 0 -1.542130 -0.185668 2.781829 17 1 0 -1.089736 1.358198 2.074279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212634 0.000000 3 C 2.360368 1.503667 0.000000 4 C 2.892689 2.485838 1.397348 0.000000 5 C 4.245873 3.762740 2.402139 1.384546 0.000000 6 C 5.010115 4.297391 2.794593 2.418754 1.389300 7 C 4.716652 3.808772 2.412724 2.783522 2.394538 8 C 3.547158 2.541039 1.395637 2.414904 2.768604 9 H 3.835467 2.769881 2.156345 3.399797 3.851067 10 H 5.643159 4.685830 3.394885 3.866711 3.376043 11 H 6.069369 5.378796 3.876150 3.396337 2.149520 12 Br 5.553531 5.337430 4.172412 2.863101 1.917442 13 H 2.661976 2.660769 2.146406 1.081452 2.153015 14 C 2.384440 1.513338 2.586947 3.745065 4.898150 15 H 2.509698 2.135557 3.491472 4.528565 5.782341 16 H 3.072861 2.156458 2.897149 4.237900 5.236127 17 H 3.127584 2.156252 2.833086 3.835000 4.863781 6 7 8 9 10 6 C 0.000000 7 C 1.390553 0.000000 8 C 2.414076 1.389934 0.000000 9 H 3.390127 2.141766 1.082524 0.000000 10 H 2.141908 1.083226 2.147858 2.466034 0.000000 11 H 1.081574 2.153445 3.396733 4.285136 2.474570 12 Br 2.865356 4.164870 4.685897 5.768287 5.007128 13 H 3.401927 3.864850 3.391878 4.290503 4.948000 14 C 5.195915 4.431210 3.082006 2.837064 5.104413 15 H 6.201526 5.486813 4.123874 3.850134 6.171081 16 H 5.265445 4.260196 2.915791 2.305048 4.738746 17 H 5.128751 4.426448 3.227971 3.072359 5.074267 11 12 13 14 15 11 H 0.000000 12 Br 2.967274 0.000000 13 H 4.293349 2.979178 0.000000 14 C 6.250208 6.555261 3.998855 0.000000 15 H 7.268522 7.332339 4.572562 1.088088 0.000000 16 H 6.279135 7.033982 4.691759 1.093442 1.777152 17 H 6.131169 6.457593 4.122505 1.092858 1.788925 16 17 16 H 0.000000 17 H 1.757501 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9826542 0.4667448 0.3895417 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4841087621 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000450 0.002755 -0.000184 Rot= 1.000000 -0.000441 0.000082 -0.000174 Ang= -0.06 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 Symmetry not 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) = -2958.54633822 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000922955 0.003547987 -0.001986250 2 6 -0.001108907 -0.006502978 0.002611437 3 6 -0.000347144 0.006444498 -0.000223085 4 6 0.000547228 -0.003481639 -0.000408955 5 6 -0.000010969 -0.000000632 -0.000004388 6 6 -0.000017745 0.000009994 0.000020012 7 6 0.000032960 -0.000026972 0.000011049 8 6 -0.000025449 0.000018499 -0.000015183 9 1 -0.000002819 -0.000001234 -0.000001834 10 1 0.000007959 0.000005039 0.000004073 11 1 -0.000001030 -0.000005169 0.000005924 12 35 -0.000003383 -0.000001898 -0.000000211 13 1 -0.000007414 -0.000000506 0.000000346 14 6 0.000004534 -0.000007027 0.000033455 15 1 -0.000000958 0.000011515 -0.000012719 16 1 0.000015290 -0.000006907 -0.000005295 17 1 -0.000005109 -0.000002569 -0.000028376 ------------------------------------------------------------------- Cartesian Forces: Max 0.006502978 RMS 0.001546790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003512555 RMS 0.000609583 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.75D-06 DEPred=-1.54D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 7.1160D-01 1.3603D-01 Trust test= 1.14D+00 RLast= 4.53D-02 DXMaxT set to 4.23D-01 ITU= 1 1 0 Eigenvalues --- 0.00082 0.01292 0.01785 0.02154 0.02183 Eigenvalues --- 0.02207 0.02233 0.02287 0.02471 0.02748 Eigenvalues --- 0.03037 0.06679 0.06927 0.12140 0.13673 Eigenvalues --- 0.14143 0.15885 0.16012 0.16030 0.16131 Eigenvalues --- 0.17880 0.20963 0.22566 0.23291 0.23588 Eigenvalues --- 0.24236 0.26254 0.28570 0.31565 0.32855 Eigenvalues --- 0.34165 0.34253 0.35038 0.35496 0.35700 Eigenvalues --- 0.35804 0.36125 0.38550 0.42917 0.45678 Eigenvalues --- 0.46978 0.48100 0.49269 0.945601000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.31516803D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28927 -0.28927 Iteration 1 RMS(Cart)= 0.00216483 RMS(Int)= 0.00000549 Iteration 2 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29155 -0.00001 -0.00004 0.00002 -0.00002 2.29152 R2 2.84152 0.00004 0.00008 0.00009 0.00018 2.84170 R3 2.85979 -0.00002 -0.00005 -0.00006 -0.00011 2.85969 R4 2.64061 -0.00003 -0.00002 -0.00005 -0.00007 2.64054 R5 2.63737 -0.00001 -0.00005 0.00005 0.00000 2.63737 R6 2.61641 0.00000 -0.00000 0.00000 -0.00000 2.61641 R7 2.04365 0.00000 0.00000 -0.00000 -0.00000 2.04365 R8 2.62540 0.00003 0.00005 -0.00000 0.00005 2.62544 R9 3.62344 -0.00000 0.00008 -0.00008 -0.00000 3.62344 R10 2.62776 -0.00001 -0.00002 -0.00004 -0.00006 2.62771 R11 2.04388 0.00000 -0.00001 0.00001 0.00000 2.04388 R12 2.62660 0.00002 0.00005 0.00002 0.00007 2.62666 R13 2.04700 0.00000 0.00001 0.00001 0.00001 2.04701 R14 2.04567 0.00000 0.00000 -0.00001 -0.00000 2.04567 R15 2.05619 0.00001 0.00000 0.00002 0.00002 2.05621 R16 2.06631 -0.00000 -0.00005 -0.00004 -0.00009 2.06622 R17 2.06520 -0.00001 0.00008 -0.00003 0.00005 2.06525 A1 2.09961 0.00000 -0.00009 0.00013 0.00003 2.09964 A2 2.12287 0.00002 0.00028 -0.00025 0.00003 2.12291 A3 2.06060 0.00000 -0.00018 0.00012 -0.00006 2.06054 A4 2.05759 0.00002 0.00005 -0.00000 0.00005 2.05763 A5 2.13603 -0.00003 -0.00014 0.00008 -0.00006 2.13597 A6 2.08883 0.00005 0.00011 -0.00006 0.00004 2.08887 A7 2.08429 -0.00003 -0.00007 0.00001 -0.00006 2.08423 A8 2.08440 0.00001 0.00004 -0.00005 -0.00000 2.08440 A9 2.11443 0.00002 0.00002 0.00004 0.00006 2.11449 A10 2.11849 0.00001 -0.00000 0.00004 0.00004 2.11853 A11 2.08334 -0.00001 -0.00000 -0.00004 -0.00004 2.08330 A12 2.08136 0.00000 0.00000 -0.00001 -0.00000 2.08136 A13 2.07600 0.00001 0.00003 -0.00003 0.00001 2.07601 A14 2.10127 0.00000 -0.00002 0.00005 0.00003 2.10130 A15 2.10591 -0.00001 -0.00001 -0.00003 -0.00004 2.10587 A16 2.10321 -0.00001 -0.00003 -0.00003 -0.00006 2.10315 A17 2.08464 -0.00000 0.00003 -0.00005 -0.00003 2.08461 A18 2.09531 0.00001 0.00000 0.00008 0.00008 2.09539 A19 2.09489 -0.00001 -0.00004 0.00005 0.00002 2.09491 A20 2.10181 0.00001 0.00004 -0.00004 -0.00000 2.10180 A21 2.08626 0.00001 -0.00000 -0.00002 -0.00002 2.08624 A22 1.90700 -0.00000 0.00013 -0.00008 0.00005 1.90705 A23 1.93036 -0.00002 0.00030 0.00010 0.00040 1.93076 A24 1.93069 -0.00000 -0.00047 -0.00012 -0.00058 1.93010 A25 1.90420 0.00001 0.00044 0.00002 0.00046 1.90466 A26 1.92370 -0.00001 -0.00029 -0.00007 -0.00037 1.92333 A27 1.86755 0.00002 -0.00010 0.00014 0.00005 1.86759 D1 0.73304 -0.00351 -0.00000 0.00000 -0.00000 0.73304 D2 -2.44977 -0.00223 0.00036 0.00027 0.00063 -2.44913 D3 -2.42354 -0.00189 0.00051 -0.00006 0.00045 -2.42309 D4 0.67684 -0.00061 0.00087 0.00021 0.00108 0.67793 D5 -0.08183 0.00082 0.00509 -0.00012 0.00498 -0.07685 D6 2.01456 0.00082 0.00590 -0.00007 0.00583 2.02039 D7 -2.20261 0.00083 0.00567 0.00010 0.00577 -2.19684 D8 3.07496 -0.00082 0.00458 -0.00006 0.00452 3.07948 D9 -1.11184 -0.00082 0.00539 -0.00001 0.00537 -1.10646 D10 0.95417 -0.00081 0.00516 0.00016 0.00532 0.95949 D11 3.11448 0.00065 0.00031 0.00010 0.00041 3.11489 D12 -0.03957 0.00074 0.00021 0.00030 0.00051 -0.03906 D13 0.01295 -0.00059 -0.00003 -0.00017 -0.00021 0.01275 D14 -3.14110 -0.00051 -0.00013 0.00003 -0.00011 -3.14121 D15 -3.13689 -0.00071 -0.00019 -0.00056 -0.00074 -3.13764 D16 0.02762 -0.00078 -0.00031 -0.00006 -0.00037 0.02725 D17 -0.03723 0.00059 0.00018 -0.00027 -0.00010 -0.03732 D18 3.12728 0.00053 0.00006 0.00022 0.00028 3.12756 D19 0.01201 0.00024 -0.00001 0.00026 0.00025 0.01226 D20 -3.12956 0.00016 -0.00010 0.00024 0.00013 -3.12943 D21 -3.11690 0.00015 0.00009 0.00006 0.00015 -3.11676 D22 0.02471 0.00007 -0.00000 0.00004 0.00003 0.02475 D23 -0.01250 0.00012 -0.00009 0.00010 0.00002 -0.01249 D24 3.13283 -0.00004 -0.00010 -0.00010 -0.00021 3.13263 D25 3.12907 0.00020 0.00000 0.00013 0.00013 3.12920 D26 -0.00878 0.00003 -0.00001 -0.00008 -0.00009 -0.00887 D27 -0.01213 -0.00013 0.00023 -0.00055 -0.00032 -0.01245 D28 3.13745 -0.00020 0.00004 -0.00009 -0.00006 3.13739 D29 3.12571 0.00004 0.00025 -0.00035 -0.00010 3.12561 D30 -0.00790 -0.00004 0.00005 0.00012 0.00017 -0.00773 D31 0.03698 -0.00023 -0.00028 0.00064 0.00036 0.03734 D32 -3.12733 -0.00017 -0.00016 0.00015 -0.00001 -3.12733 D33 -3.11265 -0.00016 -0.00008 0.00018 0.00010 -3.11255 D34 0.00623 -0.00009 0.00003 -0.00031 -0.00027 0.00596 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011014 0.001800 NO RMS Displacement 0.002165 0.001200 NO Predicted change in Energy=-1.218540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.020944 -0.917712 0.214236 2 6 0 -0.008233 -0.326191 1.272723 3 6 0 1.264851 -0.216960 2.065579 4 6 0 2.446656 0.052961 1.370624 5 6 0 3.631887 0.191718 2.072722 6 6 0 3.674623 0.053971 3.454541 7 6 0 2.495446 -0.214298 4.140927 8 6 0 1.290974 -0.327876 3.456556 9 1 0 0.380319 -0.523847 4.008060 10 1 0 2.520219 -0.327128 5.217981 11 1 0 4.610853 0.157457 3.986115 12 35 0 5.249192 0.582029 1.119535 13 1 0 2.421586 0.138405 0.292845 14 6 0 -1.259618 0.303339 1.845217 15 1 0 -2.074268 0.195609 1.131988 16 1 0 -1.539389 -0.181245 2.784589 17 1 0 -1.090749 1.359768 2.068451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212623 0.000000 3 C 2.360465 1.503761 0.000000 4 C 2.892834 2.485925 1.397313 0.000000 5 C 4.245937 3.762806 2.402068 1.384546 0.000000 6 C 5.010086 4.297474 2.794570 2.418805 1.389325 7 C 4.716557 3.808874 2.412765 2.783592 2.394540 8 C 3.547066 2.541077 1.395637 2.414902 2.768546 9 H 3.835264 2.769858 2.156341 3.399783 3.851008 10 H 5.643029 4.685951 3.394956 3.866787 3.376043 11 H 6.069317 5.378882 3.876129 3.396390 2.149563 12 Br 5.553658 5.337494 4.172332 2.863069 1.917441 13 H 2.662239 2.660833 2.146371 1.081451 2.153052 14 C 2.384403 1.513281 2.586931 3.744916 4.898065 15 H 2.509560 2.135552 3.491636 4.529465 5.783183 16 H 3.074862 2.156661 2.895171 4.235883 5.233351 17 H 3.125622 2.155801 2.834595 3.835093 4.864941 6 7 8 9 10 6 C 0.000000 7 C 1.390522 0.000000 8 C 2.414041 1.389969 0.000000 9 H 3.390088 2.141783 1.082522 0.000000 10 H 2.141870 1.083232 2.147943 2.466126 0.000000 11 H 1.081576 2.153397 3.396701 4.285099 2.474484 12 Br 2.865373 4.164860 4.685838 5.768228 5.007107 13 H 3.401993 3.864918 3.391869 4.290475 4.948073 14 C 5.196041 4.431561 3.082266 2.837520 5.104918 15 H 6.201940 5.486713 4.123410 3.848949 6.170730 16 H 5.262137 4.256834 2.912730 2.302072 4.735303 17 H 5.131776 4.430985 3.232272 3.078007 5.079788 11 12 13 14 15 11 H 0.000000 12 Br 2.967325 0.000000 13 H 4.293425 2.979190 0.000000 14 C 6.250372 6.555065 3.998540 0.000000 15 H 7.268998 7.333658 4.573853 1.088098 0.000000 16 H 6.275656 7.031346 4.690447 1.093396 1.777415 17 H 6.134432 6.457566 4.120801 1.092883 1.788725 16 17 16 H 0.000000 17 H 1.757514 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9825072 0.4667456 0.3895523 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4835054843 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000051 0.000793 0.000140 Rot= 1.000000 -0.000135 0.000010 -0.000068 Ang= -0.02 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) = -2958.54633834 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000935760 0.003530719 -0.001984487 2 6 -0.001074813 -0.006465304 0.002621962 3 6 -0.000407080 0.006395219 -0.000225062 4 6 0.000561691 -0.003456455 -0.000402664 5 6 -0.000001508 -0.000001533 -0.000003324 6 6 -0.000002326 -0.000004493 -0.000001802 7 6 0.000000526 0.000007602 0.000002104 8 6 -0.000005935 -0.000007178 -0.000000972 9 1 0.000001161 0.000001496 -0.000000555 10 1 0.000000027 0.000001207 -0.000001356 11 1 0.000000757 -0.000000954 -0.000000158 12 35 -0.000000181 -0.000000761 0.000000915 13 1 0.000000067 -0.000002624 -0.000000227 14 6 -0.000005408 -0.000002414 0.000008275 15 1 -0.000000356 0.000002959 -0.000002579 16 1 -0.000000586 0.000002600 -0.000004825 17 1 -0.000001796 -0.000000087 -0.000005245 ------------------------------------------------------------------- Cartesian Forces: Max 0.006465304 RMS 0.001538080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502737 RMS 0.000607799 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.22D-07 DEPred=-1.22D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.32D-02 DXMaxT set to 4.23D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00079 0.01289 0.01780 0.02155 0.02181 Eigenvalues --- 0.02210 0.02232 0.02284 0.02492 0.02770 Eigenvalues --- 0.03024 0.06626 0.06889 0.12137 0.13721 Eigenvalues --- 0.14110 0.15882 0.16011 0.16036 0.16137 Eigenvalues --- 0.17882 0.20838 0.22566 0.23281 0.23539 Eigenvalues --- 0.24321 0.26256 0.28881 0.31773 0.32850 Eigenvalues --- 0.34176 0.34250 0.35051 0.35460 0.35701 Eigenvalues --- 0.35803 0.36119 0.38615 0.42921 0.46102 Eigenvalues --- 0.46967 0.48123 0.49313 0.945491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.12520058D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93817 0.08977 -0.02794 Iteration 1 RMS(Cart)= 0.00007981 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29152 0.00000 -0.00000 0.00001 0.00000 2.29153 R2 2.84170 0.00000 -0.00000 0.00000 0.00000 2.84170 R3 2.85969 0.00001 0.00000 0.00001 0.00002 2.85970 R4 2.64054 -0.00000 0.00000 0.00001 0.00001 2.64055 R5 2.63737 -0.00001 -0.00001 -0.00000 -0.00001 2.63736 R6 2.61641 -0.00000 -0.00000 -0.00001 -0.00002 2.61640 R7 2.04365 0.00000 0.00000 0.00000 0.00000 2.04365 R8 2.62544 0.00001 0.00000 -0.00000 0.00000 2.62545 R9 3.62344 -0.00000 0.00001 -0.00001 -0.00000 3.62344 R10 2.62771 0.00001 0.00000 -0.00000 -0.00000 2.62770 R11 2.04388 0.00000 -0.00000 0.00000 0.00000 2.04388 R12 2.62666 0.00000 0.00000 0.00001 0.00001 2.62667 R13 2.04701 -0.00000 -0.00000 -0.00000 -0.00000 2.04701 R14 2.04567 -0.00000 0.00000 -0.00000 -0.00000 2.04567 R15 2.05621 0.00000 -0.00000 0.00001 0.00000 2.05621 R16 2.06622 -0.00000 0.00000 -0.00001 -0.00001 2.06620 R17 2.06525 -0.00000 0.00000 -0.00001 -0.00000 2.06525 A1 2.09964 -0.00003 -0.00001 -0.00003 -0.00004 2.09960 A2 2.12291 0.00002 0.00002 -0.00004 -0.00001 2.12289 A3 2.06054 0.00002 -0.00001 0.00007 0.00005 2.06059 A4 2.05763 0.00000 0.00000 0.00001 0.00001 2.05764 A5 2.13597 -0.00000 -0.00001 -0.00000 -0.00001 2.13596 A6 2.08887 0.00004 0.00001 -0.00000 0.00001 2.08888 A7 2.08423 -0.00002 -0.00000 0.00001 0.00000 2.08423 A8 2.08440 0.00001 0.00000 -0.00001 -0.00001 2.08439 A9 2.11449 0.00001 -0.00000 0.00001 0.00000 2.11450 A10 2.11853 -0.00000 -0.00000 -0.00000 -0.00001 2.11852 A11 2.08330 0.00000 0.00000 0.00000 0.00001 2.08331 A12 2.08136 0.00000 0.00000 0.00000 0.00000 2.08136 A13 2.07601 0.00001 0.00000 0.00000 0.00001 2.07602 A14 2.10130 -0.00001 -0.00000 -0.00001 -0.00001 2.10129 A15 2.10587 -0.00000 0.00000 0.00000 0.00000 2.10588 A16 2.10315 0.00000 0.00000 0.00000 0.00000 2.10316 A17 2.08461 -0.00000 0.00000 -0.00001 -0.00000 2.08461 A18 2.09539 -0.00000 -0.00000 0.00001 0.00000 2.09539 A19 2.09491 -0.00002 -0.00000 -0.00001 -0.00001 2.09490 A20 2.10180 0.00001 0.00000 0.00000 0.00001 2.10181 A21 2.08624 0.00001 0.00000 0.00000 0.00000 2.08624 A22 1.90705 -0.00000 0.00001 -0.00003 -0.00002 1.90703 A23 1.93076 0.00000 0.00000 0.00004 0.00004 1.93080 A24 1.93010 0.00000 -0.00001 -0.00000 -0.00001 1.93009 A25 1.90466 -0.00000 0.00001 0.00000 0.00002 1.90468 A26 1.92333 -0.00000 -0.00001 -0.00004 -0.00005 1.92329 A27 1.86759 0.00000 -0.00001 0.00004 0.00003 1.86762 D1 0.73304 -0.00350 0.00000 0.00000 -0.00000 0.73304 D2 -2.44913 -0.00223 -0.00000 0.00002 0.00001 -2.44912 D3 -2.42309 -0.00189 0.00002 -0.00003 -0.00001 -2.42310 D4 0.67793 -0.00061 0.00002 -0.00001 0.00001 0.67793 D5 -0.07685 0.00082 0.00018 -0.00004 0.00014 -0.07671 D6 2.02039 0.00082 0.00021 -0.00004 0.00017 2.02056 D7 -2.19684 0.00082 0.00019 0.00003 0.00022 -2.19662 D8 3.07948 -0.00082 0.00016 -0.00002 0.00015 3.07963 D9 -1.10646 -0.00082 0.00019 -0.00001 0.00018 -1.10629 D10 0.95949 -0.00082 0.00017 0.00006 0.00023 0.95972 D11 3.11489 0.00065 0.00000 0.00001 0.00001 3.11490 D12 -0.03906 0.00073 -0.00001 0.00000 -0.00001 -0.03907 D13 0.01275 -0.00059 0.00001 -0.00001 -0.00000 0.01274 D14 -3.14121 -0.00051 -0.00001 -0.00002 -0.00002 -3.14123 D15 -3.13764 -0.00070 0.00003 -0.00001 0.00002 -3.13761 D16 0.02725 -0.00077 -0.00001 -0.00002 -0.00003 0.02722 D17 -0.03732 0.00060 0.00002 0.00001 0.00004 -0.03729 D18 3.12756 0.00052 -0.00001 -0.00000 -0.00001 3.12755 D19 0.01226 0.00023 -0.00002 0.00002 0.00001 0.01226 D20 -3.12943 0.00016 -0.00002 0.00004 0.00002 -3.12940 D21 -3.11676 0.00015 -0.00000 0.00002 0.00002 -3.11673 D22 0.02475 0.00007 -0.00000 0.00004 0.00004 0.02479 D23 -0.01249 0.00012 -0.00001 -0.00003 -0.00004 -0.01253 D24 3.13263 -0.00004 0.00000 -0.00001 -0.00001 3.13262 D25 3.12920 0.00020 -0.00001 -0.00005 -0.00006 3.12914 D26 -0.00887 0.00004 0.00000 -0.00003 -0.00003 -0.00890 D27 -0.01245 -0.00012 0.00004 0.00003 0.00007 -0.01238 D28 3.13739 -0.00020 0.00001 0.00002 0.00003 3.13741 D29 3.12561 0.00004 0.00003 0.00001 0.00004 3.12565 D30 -0.00773 -0.00004 -0.00001 0.00000 -0.00000 -0.00774 D31 0.03734 -0.00024 -0.00005 -0.00002 -0.00007 0.03727 D32 -3.12733 -0.00017 -0.00002 -0.00001 -0.00002 -3.12736 D33 -3.11255 -0.00016 -0.00001 -0.00001 -0.00002 -3.11257 D34 0.00596 -0.00008 0.00002 0.00001 0.00003 0.00598 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.278212D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2126 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3956 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3845 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9174 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3007 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.6336 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.0603 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8937 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.3821 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6837 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4175 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.4272 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.1514 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3827 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.3644 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2529 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9465 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3955 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6577 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5018 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4395 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0571 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0295 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4245 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.5327 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.266 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.6246 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.5868 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.129 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1989 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.0052 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 42.0 -DE/DX = -0.0035 ! ! D2 D(1,2,3,8) -140.3249 -DE/DX = -0.0022 ! ! D3 D(14,2,3,4) -138.8327 -DE/DX = -0.0019 ! ! D4 D(14,2,3,8) 38.8423 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) -4.4031 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 115.7598 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -125.8698 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) 176.4413 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -63.3958 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 54.9747 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 178.4703 -DE/DX = 0.0006 ! ! D12 D(2,3,4,13) -2.2379 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.7303 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) -179.9779 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -179.7733 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 1.5614 -DE/DX = -0.0008 ! ! D17 D(4,3,8,7) -2.1385 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 179.1961 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.7023 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.3029 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -178.5769 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.4178 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.7154 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4863 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.2898 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.5085 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.7135 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.7591 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.0842 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.4431 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 2.1397 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.1831 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.3359 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 0.3414 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01393683 RMS(Int)= 0.00898523 Iteration 2 RMS(Cart)= 0.00020679 RMS(Int)= 0.00898409 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00898409 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898409 Iteration 1 RMS(Cart)= 0.00801228 RMS(Int)= 0.00515667 Iteration 2 RMS(Cart)= 0.00460309 RMS(Int)= 0.00575237 Iteration 3 RMS(Cart)= 0.00264262 RMS(Int)= 0.00653397 Iteration 4 RMS(Cart)= 0.00151652 RMS(Int)= 0.00708071 Iteration 5 RMS(Cart)= 0.00087010 RMS(Int)= 0.00741912 Iteration 6 RMS(Cart)= 0.00049915 RMS(Int)= 0.00762021 Iteration 7 RMS(Cart)= 0.00028633 RMS(Int)= 0.00773766 Iteration 8 RMS(Cart)= 0.00016424 RMS(Int)= 0.00780568 Iteration 9 RMS(Cart)= 0.00009421 RMS(Int)= 0.00784490 Iteration 10 RMS(Cart)= 0.00005404 RMS(Int)= 0.00786747 Iteration 11 RMS(Cart)= 0.00003099 RMS(Int)= 0.00788044 Iteration 12 RMS(Cart)= 0.00001778 RMS(Int)= 0.00788788 Iteration 13 RMS(Cart)= 0.00001020 RMS(Int)= 0.00789215 Iteration 14 RMS(Cart)= 0.00000585 RMS(Int)= 0.00789461 Iteration 15 RMS(Cart)= 0.00000335 RMS(Int)= 0.00789601 Iteration 16 RMS(Cart)= 0.00000192 RMS(Int)= 0.00789682 Iteration 17 RMS(Cart)= 0.00000110 RMS(Int)= 0.00789728 Iteration 18 RMS(Cart)= 0.00000063 RMS(Int)= 0.00789755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050554 -0.988701 0.249469 2 6 0 -0.010157 -0.339209 1.272926 3 6 0 1.265498 -0.245010 2.063589 4 6 0 2.442262 0.056235 1.372488 5 6 0 3.625811 0.205121 2.075277 6 6 0 3.671417 0.055251 3.455523 7 6 0 2.495702 -0.231424 4.140028 8 6 0 1.292704 -0.355423 3.454810 9 1 0 0.383877 -0.561153 4.005780 10 1 0 2.521443 -0.348256 5.216632 11 1 0 4.606203 0.167947 3.987775 12 35 0 5.236189 0.630547 1.125336 13 1 0 2.415085 0.155350 0.295923 14 6 0 -1.246905 0.326682 1.836164 15 1 0 -2.071013 0.203757 1.136349 16 1 0 -1.521870 -0.120017 2.795599 17 1 0 -1.062286 1.388303 2.019020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212821 0.000000 3 C 2.361378 1.503768 0.000000 4 C 2.926977 2.486091 1.397549 0.000000 5 C 4.274862 3.763021 2.402880 1.384510 0.000000 6 C 5.022120 4.298060 2.795726 2.418649 1.389108 7 C 4.710981 3.809360 2.413542 2.782963 2.393933 8 C 3.532647 2.541324 1.395860 2.413921 2.767799 9 H 3.805444 2.770021 2.156226 3.398875 3.850215 10 H 5.630102 4.686353 3.395546 3.866178 3.375495 11 H 6.082610 5.379441 3.877283 3.396299 2.149464 12 Br 5.598104 5.337262 4.172925 2.863031 1.917470 13 H 2.718527 2.661001 2.146272 1.081459 2.152774 14 C 2.383083 1.513338 2.586643 3.728014 4.880093 15 H 2.508140 2.135554 3.491915 4.521855 5.773681 16 H 3.066294 2.156816 2.884594 4.215525 5.207994 17 H 3.131303 2.155905 2.843989 3.804506 4.835425 6 7 8 9 10 6 C 0.000000 7 C 1.390336 0.000000 8 C 2.413904 1.390002 0.000000 9 H 3.389787 2.141624 1.082525 0.000000 10 H 2.141673 1.083231 2.147992 2.465903 0.000000 11 H 1.081580 2.153344 3.396652 4.284851 2.474425 12 Br 2.865179 4.164329 4.685047 5.767326 5.006656 13 H 3.401686 3.864355 3.391047 4.289782 4.947556 14 C 5.185160 4.430167 3.087862 2.855685 5.107206 15 H 6.194847 5.483280 4.123413 3.852948 6.167988 16 H 5.237981 4.238017 2.900310 2.300220 4.718249 17 H 5.123330 4.447637 3.263135 3.136715 5.107198 11 12 13 14 15 11 H 0.000000 12 Br 2.967227 0.000000 13 H 4.293125 2.978652 0.000000 14 C 6.238068 6.529021 3.976414 0.000000 15 H 7.260655 7.319663 4.564398 1.088120 0.000000 16 H 6.249598 7.001749 4.671598 1.093464 1.777498 17 H 6.123481 6.406532 4.072020 1.092959 1.788795 16 17 16 H 0.000000 17 H 1.757647 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9772724 0.4654117 0.3901027 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2964909467 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.013843 -0.026782 0.012780 Rot= 0.999986 -0.001239 -0.000536 -0.005113 Ang= -0.61 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) = -2958.54529940 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002049890 0.005472887 -0.003096903 2 6 -0.003439911 -0.012773554 0.005576351 3 6 0.000353393 0.011149933 -0.000399051 4 6 0.000197865 -0.004693162 -0.000777431 5 6 0.000287001 -0.000057746 0.000117691 6 6 0.000149114 0.000246231 -0.000084221 7 6 -0.000154493 -0.000117156 -0.000160390 8 6 -0.000243312 -0.000935025 -0.000134657 9 1 -0.000010815 -0.000125818 0.000024231 10 1 -0.000047684 -0.000020655 -0.000007739 11 1 -0.000000333 -0.000044089 -0.000019513 12 35 -0.000019486 0.000002253 -0.000029100 13 1 0.000247580 0.000000317 -0.000091527 14 6 0.000512626 0.001851568 -0.000916991 15 1 -0.000004621 0.000059172 -0.000043110 16 1 0.000386865 -0.000096688 -0.000146716 17 1 -0.000263680 0.000081533 0.000189075 ------------------------------------------------------------------- Cartesian Forces: Max 0.012773554 RMS 0.002811876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004945064 RMS 0.000916365 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00079 0.01290 0.01780 0.02155 0.02181 Eigenvalues --- 0.02210 0.02232 0.02285 0.02493 0.02772 Eigenvalues --- 0.03033 0.06627 0.06888 0.12135 0.13718 Eigenvalues --- 0.14110 0.15881 0.16010 0.16035 0.16136 Eigenvalues --- 0.17882 0.20820 0.22563 0.23275 0.23520 Eigenvalues --- 0.24315 0.26207 0.28861 0.31770 0.32849 Eigenvalues --- 0.34176 0.34250 0.35050 0.35459 0.35701 Eigenvalues --- 0.35803 0.36118 0.38613 0.42916 0.46091 Eigenvalues --- 0.46963 0.48123 0.49310 0.945491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18275385D-04 EMin= 7.86865073D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03733454 RMS(Int)= 0.00095718 Iteration 2 RMS(Cart)= 0.00118849 RMS(Int)= 0.00008832 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00008831 Iteration 1 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000652 Iteration 3 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000741 Iteration 4 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000803 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000841 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29190 -0.00039 0.00000 -0.00122 -0.00122 2.29068 R2 2.84171 0.00016 0.00000 0.00192 0.00192 2.84363 R3 2.85979 -0.00002 0.00000 -0.00096 -0.00096 2.85883 R4 2.64098 -0.00008 0.00000 -0.00110 -0.00108 2.63990 R5 2.63779 -0.00027 0.00000 -0.00100 -0.00098 2.63682 R6 2.61635 0.00019 0.00000 0.00084 0.00084 2.61718 R7 2.04366 0.00009 0.00000 0.00015 0.00015 2.04382 R8 2.62503 -0.00004 0.00000 -0.00016 -0.00018 2.62485 R9 3.62349 -0.00000 0.00000 -0.00012 -0.00012 3.62337 R10 2.62735 0.00026 0.00000 0.00037 0.00035 2.62771 R11 2.04389 -0.00001 0.00000 -0.00005 -0.00005 2.04384 R12 2.62672 -0.00009 0.00000 0.00009 0.00009 2.62681 R13 2.04701 -0.00001 0.00000 -0.00001 -0.00001 2.04699 R14 2.04568 0.00005 0.00000 0.00031 0.00031 2.04598 R15 2.05625 0.00002 0.00000 0.00013 0.00013 2.05638 R16 2.06635 -0.00019 0.00000 -0.00063 -0.00063 2.06572 R17 2.06539 0.00007 0.00000 0.00040 0.00040 2.06579 A1 2.10075 -0.00038 0.00000 -0.00014 -0.00053 2.10023 A2 2.12056 0.00070 0.00000 0.00577 0.00538 2.12595 A3 2.06010 -0.00013 0.00000 -0.00277 -0.00315 2.05694 A4 2.05758 0.00013 0.00000 0.00259 0.00236 2.05994 A5 2.13604 -0.00039 0.00000 -0.00271 -0.00294 2.13310 A6 2.08691 0.00041 0.00000 0.00266 0.00251 2.08942 A7 2.08514 -0.00014 0.00000 -0.00133 -0.00130 2.08384 A8 2.08388 0.00032 0.00000 0.00352 0.00350 2.08739 A9 2.11407 -0.00018 0.00000 -0.00218 -0.00219 2.11188 A10 2.11862 -0.00009 0.00000 0.00012 0.00011 2.11873 A11 2.08326 -0.00002 0.00000 -0.00057 -0.00056 2.08270 A12 2.08130 0.00011 0.00000 0.00045 0.00045 2.08176 A13 2.07564 -0.00001 0.00000 0.00007 0.00004 2.07568 A14 2.10145 -0.00000 0.00000 -0.00008 -0.00007 2.10138 A15 2.10606 0.00001 0.00000 0.00005 0.00006 2.10612 A16 2.10315 0.00012 0.00000 0.00036 0.00035 2.10349 A17 2.08456 -0.00001 0.00000 -0.00001 -0.00000 2.08456 A18 2.09542 -0.00011 0.00000 -0.00032 -0.00032 2.09510 A19 2.09571 -0.00025 0.00000 -0.00124 -0.00121 2.09450 A20 2.10128 0.00015 0.00000 0.00019 0.00018 2.10145 A21 2.08593 0.00010 0.00000 0.00105 0.00104 2.08696 A22 1.90696 0.00005 0.00000 0.00258 0.00258 1.90954 A23 1.93084 -0.00067 0.00000 0.00255 0.00254 1.93338 A24 1.93010 0.00057 0.00000 -0.00549 -0.00549 1.92461 A25 1.90467 0.00023 0.00000 0.00418 0.00417 1.90884 A26 1.92331 -0.00015 0.00000 -0.00105 -0.00105 1.92226 A27 1.86762 -0.00003 0.00000 -0.00276 -0.00276 1.86486 D1 0.83776 -0.00495 0.00000 0.00000 0.00001 0.83776 D2 -2.38251 -0.00285 0.00000 0.03766 0.03766 -2.34485 D3 -2.36681 -0.00147 0.00000 0.05090 0.05083 -2.31598 D4 0.69610 0.00063 0.00000 0.08857 0.08849 0.78459 D5 -0.10120 0.00183 0.00000 0.06250 0.06255 -0.03865 D6 1.99605 0.00172 0.00000 0.07091 0.07097 2.06702 D7 -2.22111 0.00162 0.00000 0.06563 0.06568 -2.15543 D8 3.10412 -0.00165 0.00000 0.01122 0.01116 3.11528 D9 -1.08182 -0.00176 0.00000 0.01963 0.01958 -1.06224 D10 0.98421 -0.00186 0.00000 0.01434 0.01429 0.99851 D11 3.09557 0.00102 0.00000 0.01825 0.01833 3.11390 D12 -0.06091 0.00114 0.00000 0.01951 0.01958 -0.04132 D13 0.03036 -0.00098 0.00000 -0.01807 -0.01810 0.01227 D14 -3.12611 -0.00086 0.00000 -0.01680 -0.01684 3.14023 D15 -3.11674 -0.00114 0.00000 -0.02092 -0.02089 -3.13763 D16 0.05031 -0.00119 0.00000 -0.02130 -0.02128 0.02902 D17 -0.05510 0.00098 0.00000 0.01734 0.01737 -0.03774 D18 3.11194 0.00093 0.00000 0.01696 0.01698 3.12892 D19 0.00530 0.00037 0.00000 0.00797 0.00798 0.01328 D20 -3.13416 0.00027 0.00000 0.00522 0.00522 -3.12894 D21 -3.12114 0.00024 0.00000 0.00663 0.00665 -3.11449 D22 0.02258 0.00013 0.00000 0.00388 0.00389 0.02648 D23 -0.01621 0.00025 0.00000 0.00310 0.00309 -0.01312 D24 3.13373 -0.00008 0.00000 -0.00216 -0.00217 3.13156 D25 3.12326 0.00036 0.00000 0.00585 0.00585 3.12911 D26 -0.00999 0.00003 0.00000 0.00058 0.00059 -0.00940 D27 -0.00879 -0.00026 0.00000 -0.00395 -0.00395 -0.01275 D28 -3.13971 -0.00039 0.00000 -0.00695 -0.00694 3.13653 D29 3.12443 0.00008 0.00000 0.00132 0.00132 3.12575 D30 -0.00649 -0.00005 0.00000 -0.00167 -0.00166 -0.00815 D31 0.04448 -0.00037 0.00000 -0.00635 -0.00633 0.03815 D32 -3.12234 -0.00031 0.00000 -0.00598 -0.00596 -3.12830 D33 -3.10785 -0.00024 0.00000 -0.00333 -0.00333 -3.11118 D34 0.00852 -0.00018 0.00000 -0.00297 -0.00296 0.00556 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000325 0.000300 NO Maximum Displacement 0.172740 0.001800 NO RMS Displacement 0.037489 0.001200 NO Predicted change in Energy=-1.643908D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050866 -1.029711 0.276114 2 6 0 -0.017446 -0.367198 1.290671 3 6 0 1.260348 -0.243327 2.075698 4 6 0 2.430968 0.067296 1.379489 5 6 0 3.616947 0.220734 2.078065 6 6 0 3.671273 0.056975 3.456320 7 6 0 2.502644 -0.252301 4.143495 8 6 0 1.296874 -0.380330 3.463819 9 1 0 0.394033 -0.609322 4.015772 10 1 0 2.536447 -0.386472 5.217844 11 1 0 4.608062 0.171537 3.984583 12 35 0 5.218419 0.667662 1.123086 13 1 0 2.400755 0.171797 0.303433 14 6 0 -1.243561 0.344016 1.819314 15 1 0 -2.075992 0.185572 1.136588 16 1 0 -1.511571 -0.030262 2.810787 17 1 0 -1.043929 1.413335 1.927610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212175 0.000000 3 C 2.361396 1.504782 0.000000 4 C 2.929226 2.488253 1.396977 0.000000 5 C 4.273581 3.764899 2.401857 1.384954 0.000000 6 C 5.014870 4.298443 2.794433 2.419027 1.389013 7 C 4.699087 3.808236 2.412294 2.783344 2.394041 8 C 3.521301 2.539721 1.395343 2.414740 2.768453 9 H 3.789421 2.766607 2.156001 3.399544 3.851088 10 H 5.615038 4.684595 3.394407 3.866523 3.375559 11 H 6.074649 5.379844 3.875970 3.396634 2.149312 12 Br 5.600340 5.339785 4.171774 2.862878 1.917405 13 H 2.730351 2.666993 2.147971 1.081541 2.151938 14 C 2.385606 1.512827 2.584621 3.711088 4.868951 15 H 2.513656 2.137033 3.492427 4.515050 5.770370 16 H 3.091460 2.157936 2.875636 4.195442 5.186673 17 H 3.111605 2.151663 2.841857 3.766585 4.813387 6 7 8 9 10 6 C 0.000000 7 C 1.390523 0.000000 8 C 2.414346 1.390048 0.000000 9 H 3.390759 2.142433 1.082687 0.000000 10 H 2.141832 1.083223 2.147833 2.466694 0.000000 11 H 1.081554 2.153526 3.397016 4.285879 2.474651 12 Br 2.865411 4.164689 4.685705 5.768277 5.007117 13 H 3.401190 3.864753 3.392851 4.291683 4.947880 14 C 5.188234 4.448760 3.111733 2.900861 5.135376 15 H 6.199093 5.495192 4.136722 3.875897 6.185344 16 H 5.223619 4.235485 2.904541 2.327794 4.723056 17 H 5.139046 4.501407 3.325136 3.243347 5.184982 11 12 13 14 15 11 H 0.000000 12 Br 2.967632 0.000000 13 H 4.292210 2.976062 0.000000 14 C 6.241765 6.507431 3.950771 0.000000 15 H 7.265525 7.310337 4.553636 1.088192 0.000000 16 H 6.234454 6.973392 4.651230 1.093130 1.779915 17 H 6.141514 6.357695 4.005648 1.093171 1.788371 16 17 16 H 0.000000 17 H 1.755751 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9658095 0.4658790 0.3912318 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3432704339 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019116 -0.017521 0.016553 Rot= 0.999990 -0.001211 -0.001111 -0.004052 Ang= -0.50 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 Symmetry not 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) = -2958.54546079 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001081317 0.003516782 -0.002257799 2 6 -0.001263462 -0.006549133 0.002952745 3 6 -0.000391555 0.006603535 -0.000209931 4 6 0.000553087 -0.003595094 -0.000531835 5 6 0.000010078 -0.000017532 0.000040440 6 6 0.000036049 0.000047052 -0.000004312 7 6 -0.000030713 -0.000085879 -0.000013514 8 6 -0.000001298 0.000047317 -0.000021478 9 1 -0.000058464 0.000002056 0.000002542 10 1 -0.000005377 0.000007996 0.000015801 11 1 -0.000012324 0.000009809 0.000011657 12 35 0.000013624 -0.000013981 -0.000009444 13 1 -0.000007930 0.000031487 -0.000000124 14 6 0.000006019 -0.000012318 -0.000053267 15 1 -0.000016995 0.000009556 0.000010561 16 1 0.000066482 -0.000026137 0.000074819 17 1 0.000021463 0.000024484 -0.000006862 ------------------------------------------------------------------- Cartesian Forces: Max 0.006603535 RMS 0.001591621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003623768 RMS 0.000630853 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-1.64D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 7.1160D-01 5.1212D-01 Trust test= 9.82D-01 RLast= 1.71D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00078 0.01300 0.01779 0.02163 0.02182 Eigenvalues --- 0.02211 0.02238 0.02293 0.02491 0.02779 Eigenvalues --- 0.03043 0.06611 0.06902 0.12134 0.13709 Eigenvalues --- 0.14085 0.15872 0.16010 0.16033 0.16138 Eigenvalues --- 0.17882 0.20847 0.22563 0.23280 0.23545 Eigenvalues --- 0.24325 0.26256 0.28907 0.31784 0.32849 Eigenvalues --- 0.34180 0.34250 0.35052 0.35460 0.35702 Eigenvalues --- 0.35803 0.36120 0.38622 0.42919 0.46071 Eigenvalues --- 0.46963 0.48123 0.49303 0.945401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.48066940D-06 EMin= 7.84636099D-04 Quartic linear search produced a step of 0.00916. Iteration 1 RMS(Cart)= 0.00738376 RMS(Int)= 0.00006504 Iteration 2 RMS(Cart)= 0.00006677 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29068 -0.00006 -0.00001 -0.00013 -0.00014 2.29054 R2 2.84363 -0.00004 0.00002 0.00027 0.00029 2.84392 R3 2.85883 -0.00006 -0.00001 -0.00024 -0.00025 2.85858 R4 2.63990 -0.00008 -0.00001 -0.00015 -0.00016 2.63974 R5 2.63682 -0.00005 -0.00001 -0.00004 -0.00005 2.63677 R6 2.61718 0.00006 0.00001 0.00009 0.00010 2.61729 R7 2.04382 0.00000 0.00000 0.00001 0.00001 2.04383 R8 2.62485 0.00004 -0.00000 0.00002 0.00002 2.62488 R9 3.62337 0.00001 -0.00000 0.00006 0.00006 3.62343 R10 2.62771 0.00004 0.00000 0.00004 0.00004 2.62775 R11 2.04384 -0.00000 -0.00000 -0.00001 -0.00001 2.04383 R12 2.62681 -0.00004 0.00000 -0.00003 -0.00003 2.62678 R13 2.04699 0.00001 -0.00000 0.00003 0.00003 2.04702 R14 2.04598 0.00005 0.00000 0.00004 0.00005 2.04603 R15 2.05638 0.00000 0.00000 0.00001 0.00001 2.05639 R16 2.06572 0.00006 -0.00001 -0.00013 -0.00013 2.06558 R17 2.06579 0.00003 0.00000 0.00029 0.00030 2.06609 A1 2.10023 0.00010 -0.00000 0.00013 0.00012 2.10035 A2 2.12595 0.00013 0.00005 0.00050 0.00055 2.12650 A3 2.05694 -0.00022 -0.00003 -0.00063 -0.00066 2.05629 A4 2.05994 0.00011 0.00002 0.00021 0.00023 2.06017 A5 2.13310 -0.00018 -0.00003 -0.00033 -0.00036 2.13274 A6 2.08942 0.00011 0.00002 0.00015 0.00017 2.08959 A7 2.08384 -0.00008 -0.00001 -0.00015 -0.00016 2.08368 A8 2.08739 0.00004 0.00003 0.00012 0.00015 2.08753 A9 2.11188 0.00004 -0.00002 0.00004 0.00002 2.11189 A10 2.11873 0.00001 0.00000 0.00007 0.00007 2.11881 A11 2.08270 -0.00000 -0.00001 -0.00006 -0.00006 2.08264 A12 2.08176 -0.00000 0.00000 -0.00002 -0.00001 2.08174 A13 2.07568 0.00000 0.00000 -0.00001 -0.00001 2.07567 A14 2.10138 0.00001 -0.00000 0.00010 0.00010 2.10148 A15 2.10612 -0.00001 0.00000 -0.00009 -0.00009 2.10603 A16 2.10349 -0.00002 0.00000 -0.00006 -0.00006 2.10344 A17 2.08456 0.00001 -0.00000 0.00001 0.00001 2.08457 A18 2.09510 0.00000 -0.00000 0.00005 0.00005 2.09515 A19 2.09450 -0.00001 -0.00001 0.00000 -0.00001 2.09449 A20 2.10145 -0.00002 0.00000 -0.00006 -0.00006 2.10139 A21 2.08696 0.00003 0.00001 0.00005 0.00006 2.08702 A22 1.90954 0.00006 0.00002 0.00083 0.00085 1.91039 A23 1.93338 -0.00010 0.00002 0.00096 0.00098 1.93436 A24 1.92461 -0.00003 -0.00005 -0.00207 -0.00213 1.92248 A25 1.90884 0.00004 0.00004 0.00148 0.00151 1.91036 A26 1.92226 -0.00000 -0.00001 -0.00073 -0.00074 1.92152 A27 1.86486 0.00002 -0.00003 -0.00047 -0.00050 1.86436 D1 0.83776 -0.00362 0.00000 0.00000 -0.00000 0.83776 D2 -2.34485 -0.00230 0.00034 0.00078 0.00113 -2.34373 D3 -2.31598 -0.00197 0.00047 0.00083 0.00129 -2.31469 D4 0.78459 -0.00065 0.00081 0.00161 0.00242 0.78701 D5 -0.03865 0.00086 0.00057 0.01746 0.01804 -0.02062 D6 2.06702 0.00088 0.00065 0.02045 0.02110 2.08811 D7 -2.15543 0.00083 0.00060 0.01916 0.01976 -2.13567 D8 3.11528 -0.00082 0.00010 0.01663 0.01673 3.13200 D9 -1.06224 -0.00079 0.00018 0.01961 0.01979 -1.04245 D10 0.99851 -0.00085 0.00013 0.01832 0.01845 1.01695 D11 3.11390 0.00068 0.00017 0.00082 0.00099 3.11489 D12 -0.04132 0.00077 0.00018 0.00115 0.00133 -0.04000 D13 0.01227 -0.00060 -0.00017 0.00007 -0.00010 0.01217 D14 3.14023 -0.00051 -0.00015 0.00040 0.00024 3.14047 D15 -3.13763 -0.00074 -0.00019 -0.00090 -0.00109 -3.13873 D16 0.02902 -0.00081 -0.00019 -0.00057 -0.00076 0.02826 D17 -0.03774 0.00061 0.00016 -0.00011 0.00005 -0.03768 D18 3.12892 0.00053 0.00016 0.00023 0.00039 3.12931 D19 0.01328 0.00023 0.00007 -0.00035 -0.00028 0.01300 D20 -3.12894 0.00015 0.00005 -0.00034 -0.00030 -3.12924 D21 -3.11449 0.00014 0.00006 -0.00068 -0.00062 -3.11511 D22 0.02648 0.00006 0.00004 -0.00068 -0.00064 0.02583 D23 -0.01312 0.00014 0.00003 0.00066 0.00069 -0.01243 D24 3.13156 -0.00003 -0.00002 0.00045 0.00043 3.13200 D25 3.12911 0.00022 0.00005 0.00065 0.00071 3.12981 D26 -0.00940 0.00005 0.00001 0.00045 0.00045 -0.00895 D27 -0.01275 -0.00014 -0.00004 -0.00069 -0.00073 -0.01347 D28 3.13653 -0.00021 -0.00006 0.00000 -0.00006 3.13647 D29 3.12575 0.00003 0.00001 -0.00048 -0.00047 3.12528 D30 -0.00815 -0.00004 -0.00002 0.00021 0.00019 -0.00796 D31 0.03815 -0.00023 -0.00006 0.00042 0.00036 0.03851 D32 -3.12830 -0.00016 -0.00005 0.00008 0.00003 -3.12827 D33 -3.11118 -0.00017 -0.00003 -0.00028 -0.00031 -3.11149 D34 0.00556 -0.00010 -0.00003 -0.00061 -0.00064 0.00492 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.035925 0.001800 NO RMS Displacement 0.007384 0.001200 NO Predicted change in Energy=-1.390348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050612 -1.028952 0.275201 2 6 0 -0.017571 -0.367217 1.290190 3 6 0 1.260232 -0.242966 2.075439 4 6 0 2.430745 0.068981 1.379816 5 6 0 3.616603 0.221518 2.078902 6 6 0 3.670721 0.055880 3.456953 7 6 0 2.502129 -0.255218 4.143410 8 6 0 1.296519 -0.382322 3.463305 9 1 0 0.393622 -0.612735 4.014622 10 1 0 2.535762 -0.390919 5.217588 11 1 0 4.607289 0.170145 3.985664 12 35 0 5.218244 0.669815 1.124791 13 1 0 2.400650 0.175527 0.303952 14 6 0 -1.243165 0.344410 1.819110 15 1 0 -2.080820 0.172501 1.146095 16 1 0 -1.499906 -0.014723 2.819052 17 1 0 -1.047037 1.416274 1.908599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212101 0.000000 3 C 2.361556 1.504937 0.000000 4 C 2.929635 2.488484 1.396890 0.000000 5 C 4.273813 3.765089 2.401716 1.385009 0.000000 6 C 5.014851 4.298532 2.794342 2.419135 1.389024 7 C 4.698744 3.808188 2.412252 2.783461 2.394060 8 C 3.520923 2.539584 1.395316 2.414760 2.768389 9 H 3.788648 2.766204 2.155963 3.399531 3.851051 10 H 5.614589 4.684498 3.394402 3.866656 3.375595 11 H 6.074654 5.379932 3.875875 3.396767 2.149381 12 Br 5.600755 5.340089 4.171661 2.862899 1.917434 13 H 2.731351 2.667401 2.147988 1.081546 2.152001 14 C 2.385782 1.512695 2.584127 3.710316 4.868258 15 H 2.514695 2.137535 3.492696 4.518801 5.773488 16 H 3.098434 2.158469 2.867650 4.186696 5.175161 17 H 3.104832 2.150132 2.846823 3.766932 4.817259 6 7 8 9 10 6 C 0.000000 7 C 1.390545 0.000000 8 C 2.414311 1.390033 0.000000 9 H 3.390785 2.142477 1.082712 0.000000 10 H 2.141867 1.083238 2.147861 2.466799 0.000000 11 H 1.081550 2.153490 3.396951 4.285876 2.474602 12 Br 2.865436 4.164737 4.685676 5.768279 5.007180 13 H 3.401296 3.864878 3.392906 4.291689 4.948023 14 C 5.187683 4.448499 3.111512 2.900943 5.135236 15 H 6.199508 5.492746 4.133245 3.868838 6.181208 16 H 5.210306 4.222327 2.893127 2.317855 4.709683 17 H 5.148331 4.514957 3.338310 3.260016 5.201135 11 12 13 14 15 11 H 0.000000 12 Br 2.967748 0.000000 13 H 4.292352 2.976060 0.000000 14 C 6.241165 6.506748 3.949887 0.000000 15 H 7.265946 7.316018 4.559911 1.088195 0.000000 16 H 6.220369 6.962230 4.645025 1.093059 1.780814 17 H 6.151296 6.358090 4.000111 1.093328 1.788041 16 17 16 H 0.000000 17 H 1.755496 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9657240 0.4658849 0.3912637 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3502962361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000486 0.002875 -0.000211 Rot= 1.000000 -0.000441 0.000098 -0.000137 Ang= -0.05 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 Symmetry not 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) = -2958.54546233 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001058011 0.003449877 -0.002298703 2 6 -0.001182766 -0.006421018 0.003020934 3 6 -0.000511472 0.006518023 -0.000246500 4 6 0.000630637 -0.003553525 -0.000504217 5 6 0.000002860 0.000010601 0.000016076 6 6 0.000016091 -0.000002972 -0.000007791 7 6 -0.000023019 -0.000005733 -0.000001719 8 6 0.000021566 0.000007980 0.000004902 9 1 -0.000020841 -0.000002363 0.000002008 10 1 -0.000004237 -0.000001543 0.000004014 11 1 -0.000003070 0.000001444 -0.000000186 12 35 0.000007289 -0.000003670 -0.000002425 13 1 -0.000002255 0.000002949 0.000002507 14 6 0.000001527 -0.000015003 -0.000011235 15 1 -0.000000009 0.000010045 0.000006706 16 1 0.000008144 -0.000002850 0.000018898 17 1 0.000001544 0.000007759 -0.000003268 ------------------------------------------------------------------- Cartesian Forces: Max 0.006518023 RMS 0.001572742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003600671 RMS 0.000625152 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.55D-06 DEPred=-1.39D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.69D-02 DXNew= 8.6127D-01 1.4072D-01 Trust test= 1.11D+00 RLast= 4.69D-02 DXMaxT set to 5.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00075 0.01297 0.01780 0.02155 0.02180 Eigenvalues --- 0.02211 0.02237 0.02293 0.02501 0.02771 Eigenvalues --- 0.03039 0.06613 0.06865 0.12132 0.13723 Eigenvalues --- 0.14053 0.15727 0.16010 0.16050 0.16107 Eigenvalues --- 0.17878 0.20798 0.22554 0.23271 0.23560 Eigenvalues --- 0.24326 0.26336 0.28269 0.31734 0.32853 Eigenvalues --- 0.34160 0.34250 0.35001 0.35446 0.35693 Eigenvalues --- 0.35802 0.36120 0.38022 0.42923 0.45221 Eigenvalues --- 0.46900 0.48122 0.49258 0.946301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.48364493D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18908 -0.18908 Iteration 1 RMS(Cart)= 0.00146531 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29054 0.00001 -0.00003 0.00003 0.00000 2.29054 R2 2.84392 -0.00004 0.00006 -0.00013 -0.00007 2.84385 R3 2.85858 -0.00001 -0.00005 0.00002 -0.00003 2.85855 R4 2.63974 -0.00002 -0.00003 -0.00002 -0.00005 2.63969 R5 2.63677 -0.00001 -0.00001 0.00003 0.00002 2.63678 R6 2.61729 0.00002 0.00002 0.00003 0.00005 2.61734 R7 2.04383 -0.00000 0.00000 -0.00001 -0.00001 2.04382 R8 2.62488 0.00001 0.00000 0.00000 0.00001 2.62488 R9 3.62343 0.00001 0.00001 0.00002 0.00003 3.62346 R10 2.62775 0.00002 0.00001 0.00002 0.00002 2.62777 R11 2.04383 -0.00000 -0.00000 -0.00001 -0.00001 2.04383 R12 2.62678 -0.00002 -0.00001 -0.00004 -0.00004 2.62674 R13 2.04702 0.00000 0.00001 0.00001 0.00001 2.04703 R14 2.04603 0.00002 0.00001 0.00003 0.00004 2.04607 R15 2.05639 -0.00001 0.00000 -0.00002 -0.00002 2.05637 R16 2.06558 0.00002 -0.00003 0.00002 -0.00000 2.06558 R17 2.06609 0.00001 0.00006 0.00001 0.00007 2.06616 A1 2.10035 0.00003 0.00002 0.00010 0.00012 2.10047 A2 2.12650 0.00004 0.00010 -0.00003 0.00007 2.12656 A3 2.05629 -0.00005 -0.00012 -0.00006 -0.00019 2.05610 A4 2.06017 0.00004 0.00004 0.00013 0.00017 2.06034 A5 2.13274 -0.00005 -0.00007 -0.00011 -0.00018 2.13256 A6 2.08959 0.00005 0.00003 -0.00001 0.00002 2.08961 A7 2.08368 -0.00003 -0.00003 -0.00002 -0.00005 2.08363 A8 2.08753 0.00002 0.00003 0.00004 0.00006 2.08760 A9 2.11189 0.00002 0.00000 -0.00002 -0.00001 2.11188 A10 2.11881 -0.00000 0.00001 0.00002 0.00003 2.11884 A11 2.08264 0.00000 -0.00001 0.00001 0.00000 2.08264 A12 2.08174 -0.00000 -0.00000 -0.00003 -0.00003 2.08171 A13 2.07567 0.00001 -0.00000 -0.00000 -0.00000 2.07567 A14 2.10148 -0.00000 0.00002 -0.00002 -0.00000 2.10148 A15 2.10603 -0.00000 -0.00002 0.00002 0.00001 2.10604 A16 2.10344 -0.00000 -0.00001 -0.00002 -0.00003 2.10340 A17 2.08457 0.00001 0.00000 0.00005 0.00005 2.08461 A18 2.09515 -0.00000 0.00001 -0.00002 -0.00001 2.09514 A19 2.09449 -0.00001 -0.00000 0.00004 0.00004 2.09453 A20 2.10139 0.00000 -0.00001 -0.00006 -0.00007 2.10132 A21 2.08702 0.00001 0.00001 0.00002 0.00004 2.08706 A22 1.91039 0.00002 0.00016 0.00006 0.00022 1.91061 A23 1.93436 -0.00001 0.00019 0.00004 0.00022 1.93458 A24 1.92248 -0.00000 -0.00040 -0.00001 -0.00041 1.92207 A25 1.91036 0.00000 0.00029 0.00001 0.00029 1.91065 A26 1.92152 -0.00001 -0.00014 -0.00008 -0.00022 1.92131 A27 1.86436 0.00000 -0.00009 -0.00002 -0.00012 1.86424 D1 0.83776 -0.00360 -0.00000 0.00000 -0.00000 0.83776 D2 -2.34373 -0.00229 0.00021 0.00019 0.00040 -2.34332 D3 -2.31469 -0.00195 0.00024 -0.00007 0.00018 -2.31451 D4 0.78701 -0.00063 0.00046 0.00013 0.00058 0.78759 D5 -0.02062 0.00084 0.00341 -0.00008 0.00333 -0.01729 D6 2.08811 0.00085 0.00399 -0.00001 0.00398 2.09209 D7 -2.13567 0.00084 0.00374 -0.00002 0.00371 -2.13195 D8 3.13200 -0.00084 0.00316 -0.00002 0.00314 3.13515 D9 -1.04245 -0.00083 0.00374 0.00005 0.00379 -1.03866 D10 1.01695 -0.00084 0.00349 0.00004 0.00353 1.02048 D11 3.11489 0.00067 0.00019 0.00011 0.00030 3.11518 D12 -0.04000 0.00076 0.00025 0.00013 0.00038 -0.03961 D13 0.01217 -0.00061 -0.00002 -0.00008 -0.00009 0.01207 D14 3.14047 -0.00052 0.00005 -0.00005 -0.00001 3.14046 D15 -3.13873 -0.00072 -0.00021 -0.00016 -0.00037 -3.13910 D16 0.02826 -0.00080 -0.00014 -0.00014 -0.00028 0.02798 D17 -0.03768 0.00061 0.00001 0.00003 0.00004 -0.03764 D18 3.12931 0.00054 0.00007 0.00006 0.00014 3.12944 D19 0.01300 0.00024 -0.00005 0.00017 0.00012 0.01312 D20 -3.12924 0.00016 -0.00006 -0.00003 -0.00009 -3.12933 D21 -3.11511 0.00015 -0.00012 0.00015 0.00003 -3.11508 D22 0.02583 0.00007 -0.00012 -0.00005 -0.00018 0.02566 D23 -0.01243 0.00012 0.00013 -0.00022 -0.00009 -0.01252 D24 3.13200 -0.00004 0.00008 -0.00012 -0.00004 3.13196 D25 3.12981 0.00020 0.00013 -0.00002 0.00012 3.12993 D26 -0.00895 0.00004 0.00009 0.00008 0.00017 -0.00878 D27 -0.01347 -0.00012 -0.00014 0.00017 0.00004 -0.01344 D28 3.13647 -0.00021 -0.00001 -0.00001 -0.00002 3.13646 D29 3.12528 0.00004 -0.00009 0.00008 -0.00001 3.12526 D30 -0.00796 -0.00004 0.00004 -0.00010 -0.00007 -0.00803 D31 0.03851 -0.00025 0.00007 -0.00008 -0.00002 0.03849 D32 -3.12827 -0.00017 0.00001 -0.00012 -0.00011 -3.12838 D33 -3.11149 -0.00016 -0.00006 0.00010 0.00004 -3.11145 D34 0.00492 -0.00009 -0.00012 0.00007 -0.00006 0.00486 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.006919 0.001800 NO RMS Displacement 0.001465 0.001200 NO Predicted change in Energy=-8.067186D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.050662 -1.028985 0.275109 2 6 0 -0.017563 -0.367260 1.290106 3 6 0 1.260221 -0.242755 2.075274 4 6 0 2.430744 0.069393 1.379811 5 6 0 3.616550 0.221760 2.079075 6 6 0 3.670595 0.055623 3.457072 7 6 0 2.501951 -0.255716 4.143357 8 6 0 1.296427 -0.382592 3.463103 9 1 0 0.393459 -0.613300 4.014219 10 1 0 2.535477 -0.391834 5.217491 11 1 0 4.607127 0.169732 3.985872 12 35 0 5.218327 0.670200 1.125227 13 1 0 2.400758 0.176314 0.303984 14 6 0 -1.243047 0.344423 1.819156 15 1 0 -2.081762 0.169934 1.148145 16 1 0 -1.497535 -0.011697 2.820749 17 1 0 -1.047661 1.416762 1.904938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212103 0.000000 3 C 2.361603 1.504899 0.000000 4 C 2.929877 2.488557 1.396864 0.000000 5 C 4.274003 3.765128 2.401682 1.385035 0.000000 6 C 5.014880 4.298498 2.794334 2.419181 1.389027 7 C 4.698630 3.808075 2.412266 2.783514 2.394070 8 C 3.520764 2.539433 1.395326 2.414761 2.768347 9 H 3.788269 2.765911 2.155942 3.399516 3.851029 10 H 5.614376 4.684332 3.394411 3.866715 3.375628 11 H 6.074676 5.379895 3.875863 3.396802 2.149378 12 Br 5.601088 5.340230 4.171652 2.862936 1.917451 13 H 2.731857 2.667618 2.148002 1.081543 2.152014 14 C 2.385815 1.512680 2.583936 3.710176 4.868089 15 H 2.514949 2.137674 3.492668 4.519567 5.774086 16 H 3.099774 2.158613 2.866066 4.185003 5.172856 17 H 3.103551 2.149850 2.847688 3.767023 4.818010 6 7 8 9 10 6 C 0.000000 7 C 1.390557 0.000000 8 C 2.414280 1.390012 0.000000 9 H 3.390796 2.142495 1.082731 0.000000 10 H 2.141912 1.083243 2.147838 2.466810 0.000000 11 H 1.081546 2.153503 3.396923 4.285901 2.474667 12 Br 2.865428 4.164748 4.685653 5.768276 5.007217 13 H 3.401326 3.864929 3.392928 4.291688 4.948080 14 C 5.187491 4.448268 3.111276 2.900635 5.134977 15 H 6.199502 5.492076 4.132369 3.867112 6.180133 16 H 5.207592 4.219565 2.890744 2.315632 4.706810 17 H 5.150123 4.517460 3.340704 3.262981 5.204124 11 12 13 14 15 11 H 0.000000 12 Br 2.967714 0.000000 13 H 4.292366 2.976081 0.000000 14 C 6.240971 6.506691 3.949852 0.000000 15 H 7.265943 7.317246 4.561320 1.088184 0.000000 16 H 6.217502 6.960070 4.643936 1.093056 1.780987 17 H 6.153211 6.358295 3.999170 1.093364 1.787925 16 17 16 H 0.000000 17 H 1.755446 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9658672 0.4658662 0.3912625 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3504051937 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000224 0.000475 -0.000073 Rot= 1.000000 -0.000073 0.000028 -0.000025 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) = -2958.54546242 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001065273 0.003448806 -0.002288561 2 6 -0.001206428 -0.006400806 0.003006250 3 6 -0.000508284 0.006484013 -0.000231617 4 6 0.000655101 -0.003534152 -0.000492936 5 6 0.000001800 -0.000001595 0.000006742 6 6 0.000004623 0.000003872 -0.000008625 7 6 -0.000010373 -0.000003916 -0.000000229 8 6 0.000004430 0.000002812 0.000004573 9 1 -0.000002781 -0.000000051 0.000000885 10 1 -0.000000263 0.000000879 -0.000000076 11 1 -0.000000578 -0.000000266 0.000000747 12 35 0.000001075 -0.000000825 -0.000000881 13 1 -0.000003365 -0.000001530 0.000000256 14 6 0.000000561 -0.000002998 0.000005078 15 1 -0.000000458 0.000002016 -0.000000078 16 1 -0.000000858 0.000001729 -0.000000486 17 1 0.000000526 0.000002011 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.006484013 RMS 0.001567107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003595555 RMS 0.000624113 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 9 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.31D-08 DEPred=-8.07D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 8.89D-03 DXMaxT set to 5.12D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00080 0.01305 0.01778 0.02157 0.02179 Eigenvalues --- 0.02212 0.02239 0.02295 0.02507 0.02765 Eigenvalues --- 0.03038 0.06597 0.06874 0.12132 0.13718 Eigenvalues --- 0.14102 0.15669 0.16010 0.16039 0.16128 Eigenvalues --- 0.17874 0.20596 0.22518 0.23203 0.23495 Eigenvalues --- 0.24337 0.26346 0.27283 0.31774 0.32867 Eigenvalues --- 0.34048 0.34230 0.34885 0.35387 0.35687 Eigenvalues --- 0.35801 0.36120 0.37103 0.42929 0.44799 Eigenvalues --- 0.46848 0.48131 0.49179 0.945461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.22742398D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.97612 0.02388 0.00000 Iteration 1 RMS(Cart)= 0.00005276 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29054 0.00000 -0.00000 0.00000 0.00000 2.29055 R2 2.84385 -0.00001 0.00000 -0.00004 -0.00004 2.84381 R3 2.85855 0.00000 0.00000 0.00001 0.00001 2.85856 R4 2.63969 -0.00001 0.00000 -0.00000 -0.00000 2.63969 R5 2.63678 -0.00001 -0.00000 0.00001 0.00001 2.63679 R6 2.61734 0.00000 -0.00000 0.00001 0.00001 2.61734 R7 2.04382 -0.00000 0.00000 -0.00000 -0.00000 2.04382 R8 2.62488 0.00000 -0.00000 -0.00001 -0.00001 2.62487 R9 3.62346 0.00000 -0.00000 0.00001 0.00001 3.62346 R10 2.62777 0.00001 -0.00000 0.00002 0.00002 2.62779 R11 2.04383 -0.00000 0.00000 -0.00000 -0.00000 2.04383 R12 2.62674 -0.00001 0.00000 -0.00002 -0.00002 2.62672 R13 2.04703 -0.00000 -0.00000 -0.00000 -0.00000 2.04703 R14 2.04607 0.00000 -0.00000 0.00001 0.00001 2.04607 R15 2.05637 0.00000 0.00000 -0.00000 -0.00000 2.05637 R16 2.06558 -0.00000 0.00000 -0.00000 -0.00000 2.06558 R17 2.06616 0.00000 -0.00000 0.00001 0.00000 2.06616 A1 2.10047 -0.00000 -0.00000 0.00003 0.00003 2.10050 A2 2.12656 0.00002 -0.00000 0.00000 0.00000 2.12656 A3 2.05610 -0.00000 0.00000 -0.00003 -0.00003 2.05607 A4 2.06034 0.00001 -0.00000 0.00004 0.00004 2.06038 A5 2.13256 -0.00001 0.00000 -0.00004 -0.00003 2.13253 A6 2.08961 0.00004 -0.00000 -0.00000 -0.00001 2.08961 A7 2.08363 -0.00002 0.00000 0.00000 0.00000 2.08363 A8 2.08760 0.00001 -0.00000 -0.00002 -0.00002 2.08758 A9 2.11188 0.00001 0.00000 0.00001 0.00001 2.11189 A10 2.11884 -0.00000 -0.00000 -0.00000 -0.00000 2.11883 A11 2.08264 0.00000 -0.00000 -0.00000 -0.00000 2.08264 A12 2.08171 0.00000 0.00000 0.00000 0.00000 2.08171 A13 2.07567 0.00001 0.00000 0.00000 0.00000 2.07567 A14 2.10148 -0.00000 0.00000 0.00000 0.00001 2.10148 A15 2.10604 -0.00000 -0.00000 -0.00001 -0.00001 2.10603 A16 2.10340 0.00000 0.00000 0.00000 0.00000 2.10340 A17 2.08461 0.00000 -0.00000 0.00000 -0.00000 2.08461 A18 2.09514 -0.00000 0.00000 -0.00000 -0.00000 2.09514 A19 2.09453 -0.00002 -0.00000 0.00000 0.00000 2.09453 A20 2.10132 0.00001 0.00000 -0.00001 -0.00001 2.10131 A21 2.08706 0.00001 -0.00000 0.00001 0.00001 2.08707 A22 1.91061 0.00000 -0.00001 0.00002 0.00001 1.91062 A23 1.93458 0.00000 -0.00001 0.00001 0.00001 1.93459 A24 1.92207 -0.00000 0.00001 -0.00001 -0.00000 1.92207 A25 1.91065 -0.00000 -0.00001 0.00000 -0.00001 1.91064 A26 1.92131 -0.00000 0.00001 -0.00002 -0.00001 1.92129 A27 1.86424 -0.00000 0.00000 -0.00001 -0.00000 1.86424 D1 0.83776 -0.00360 0.00000 0.00000 -0.00000 0.83776 D2 -2.34332 -0.00229 -0.00001 0.00000 -0.00001 -2.34333 D3 -2.31451 -0.00194 -0.00000 -0.00000 -0.00001 -2.31452 D4 0.78759 -0.00063 -0.00001 0.00000 -0.00001 0.78758 D5 -0.01729 0.00084 -0.00008 -0.00002 -0.00010 -0.01739 D6 2.09209 0.00084 -0.00009 0.00001 -0.00009 2.09200 D7 -2.13195 0.00084 -0.00009 0.00000 -0.00009 -2.13204 D8 3.13515 -0.00084 -0.00008 -0.00002 -0.00009 3.13506 D9 -1.03866 -0.00084 -0.00009 0.00001 -0.00008 -1.03874 D10 1.02048 -0.00084 -0.00008 0.00000 -0.00008 1.02040 D11 3.11518 0.00067 -0.00001 -0.00001 -0.00002 3.11517 D12 -0.03961 0.00075 -0.00001 0.00001 -0.00000 -0.03961 D13 0.01207 -0.00061 0.00000 -0.00001 -0.00001 0.01207 D14 3.14046 -0.00052 0.00000 0.00001 0.00001 3.14047 D15 -3.13910 -0.00072 0.00001 -0.00001 0.00000 -3.13910 D16 0.02798 -0.00079 0.00001 0.00001 0.00001 0.02800 D17 -0.03764 0.00061 -0.00000 -0.00000 -0.00000 -0.03764 D18 3.12944 0.00054 -0.00000 0.00001 0.00001 3.12945 D19 0.01312 0.00024 -0.00000 0.00000 -0.00000 0.01312 D20 -3.12933 0.00016 0.00000 0.00001 0.00001 -3.12931 D21 -3.11508 0.00015 -0.00000 -0.00002 -0.00002 -3.11510 D22 0.02566 0.00008 0.00000 -0.00001 -0.00000 0.02566 D23 -0.01252 0.00013 0.00000 0.00002 0.00002 -0.01249 D24 3.13196 -0.00004 0.00000 0.00001 0.00001 3.13197 D25 3.12993 0.00020 -0.00000 0.00001 0.00001 3.12994 D26 -0.00878 0.00004 -0.00000 -0.00000 -0.00001 -0.00879 D27 -0.01344 -0.00012 -0.00000 -0.00003 -0.00004 -0.01347 D28 3.13646 -0.00021 0.00000 -0.00001 -0.00001 3.13645 D29 3.12526 0.00004 0.00000 -0.00002 -0.00002 3.12524 D30 -0.00803 -0.00004 0.00000 0.00000 0.00000 -0.00802 D31 0.03849 -0.00025 0.00000 0.00003 0.00003 0.03852 D32 -3.12838 -0.00017 0.00000 0.00001 0.00001 -3.12837 D33 -3.11145 -0.00016 -0.00000 0.00000 0.00000 -3.11145 D34 0.00486 -0.00009 0.00000 -0.00001 -0.00001 0.00485 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-1.229841D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2121 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5127 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3969 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3953 -DE/DX = 0.0 ! ! R6 R(4,5) 1.385 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R8 R(5,6) 1.389 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3906 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0882 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0931 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0934 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3481 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.8432 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.8058 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0491 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.1866 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7259 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.3833 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.6106 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.0017 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4004 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.3263 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2733 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9269 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4057 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6672 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5161 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4396 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0426 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0076 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.3968 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.5797 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.4698 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.8434 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.1267 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.4721 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.0828 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.8131 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 48.0 -DE/DX = -0.0036 ! ! D2 D(1,2,3,8) -134.2626 -DE/DX = -0.0023 ! ! D3 D(14,2,3,4) -132.6117 -DE/DX = -0.0019 ! ! D4 D(14,2,3,8) 45.1257 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) -0.9907 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 119.868 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -122.152 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) 179.6307 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -59.5106 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 58.4694 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 178.4868 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -2.2697 -DE/DX = 0.0008 ! ! D13 D(8,3,4,5) 0.6918 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) 179.9353 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -179.8571 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 1.6034 -DE/DX = -0.0008 ! ! D17 D(4,3,8,7) -2.1565 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 179.304 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.7517 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.2972 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -178.481 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 1.4701 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.7172 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.448 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.3316 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.5031 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.7699 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.7057 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.0645 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.4599 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 2.2055 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.243 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.273 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 0.2785 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01397555 RMS(Int)= 0.00898753 Iteration 2 RMS(Cart)= 0.00020517 RMS(Int)= 0.00898639 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00898639 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898639 Iteration 1 RMS(Cart)= 0.00804048 RMS(Int)= 0.00516071 Iteration 2 RMS(Cart)= 0.00462229 RMS(Int)= 0.00575679 Iteration 3 RMS(Cart)= 0.00265526 RMS(Int)= 0.00653936 Iteration 4 RMS(Cart)= 0.00152468 RMS(Int)= 0.00708713 Iteration 5 RMS(Cart)= 0.00087528 RMS(Int)= 0.00742639 Iteration 6 RMS(Cart)= 0.00050242 RMS(Int)= 0.00762810 Iteration 7 RMS(Cart)= 0.00028837 RMS(Int)= 0.00774598 Iteration 8 RMS(Cart)= 0.00016550 RMS(Int)= 0.00781429 Iteration 9 RMS(Cart)= 0.00009499 RMS(Int)= 0.00785370 Iteration 10 RMS(Cart)= 0.00005451 RMS(Int)= 0.00787639 Iteration 11 RMS(Cart)= 0.00003129 RMS(Int)= 0.00788944 Iteration 12 RMS(Cart)= 0.00001796 RMS(Int)= 0.00789693 Iteration 13 RMS(Cart)= 0.00001030 RMS(Int)= 0.00790123 Iteration 14 RMS(Cart)= 0.00000591 RMS(Int)= 0.00790370 Iteration 15 RMS(Cart)= 0.00000339 RMS(Int)= 0.00790512 Iteration 16 RMS(Cart)= 0.00000195 RMS(Int)= 0.00790593 Iteration 17 RMS(Cart)= 0.00000112 RMS(Int)= 0.00790640 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00790667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.083358 -1.096511 0.314687 2 6 0 -0.019838 -0.380097 1.290598 3 6 0 1.260974 -0.270491 2.073025 4 6 0 2.425647 0.072681 1.381920 5 6 0 3.609633 0.235123 2.081949 6 6 0 3.667000 0.057074 3.458099 7 6 0 2.502332 -0.272526 4.142264 8 6 0 1.298423 -0.409729 3.461112 9 1 0 0.397584 -0.650120 4.011588 10 1 0 2.537070 -0.412574 5.215855 11 1 0 4.601940 0.180363 3.987661 12 35 0 5.203569 0.718315 1.131877 13 1 0 2.393088 0.193228 0.307601 14 6 0 -1.228881 0.366694 1.809134 15 1 0 -2.078484 0.179774 1.155352 16 1 0 -1.475034 0.050069 2.826040 17 1 0 -1.018263 1.438727 1.853925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212306 0.000000 3 C 2.362476 1.504887 0.000000 4 C 2.966666 2.488724 1.397089 0.000000 5 C 4.305189 3.765341 2.402483 1.385009 0.000000 6 C 5.027622 4.299064 2.795477 2.419033 1.388806 7 C 4.692024 3.808532 2.413032 2.782902 2.393474 8 C 3.504423 2.539649 1.395555 2.413792 2.767601 9 H 3.754683 2.766033 2.155826 3.398622 3.850249 10 H 5.599630 4.684706 3.394994 3.866127 3.375095 11 H 6.088774 5.380437 3.877003 3.396724 2.149281 12 Br 5.649158 5.340008 4.172236 2.862903 1.917483 13 H 2.792179 2.667807 2.147891 1.081551 2.151755 14 C 2.384652 1.512734 2.583607 3.691143 4.847986 15 H 2.513195 2.137702 3.492398 4.511098 5.763361 16 H 3.091650 2.158754 2.855788 4.159484 5.142155 17 H 3.109779 2.149956 2.857332 3.734888 4.787283 6 7 8 9 10 6 C 0.000000 7 C 1.390384 0.000000 8 C 2.414140 1.390033 0.000000 9 H 3.390509 2.142339 1.082738 0.000000 10 H 2.141731 1.083244 2.147877 2.466594 0.000000 11 H 1.081549 2.153454 3.396865 4.285660 2.474615 12 Br 2.865239 4.164238 4.684868 5.767394 5.006795 13 H 3.401033 3.864388 3.392120 4.291012 4.947593 14 C 5.175384 4.446802 3.117552 2.920634 5.137645 15 H 6.190984 5.487267 4.131288 3.870106 6.175913 16 H 5.180739 4.201899 2.882150 2.324325 4.692785 17 H 5.141403 4.534255 3.371479 3.320153 5.231661 11 12 13 14 15 11 H 0.000000 12 Br 2.967634 0.000000 13 H 4.292090 2.975559 0.000000 14 C 6.227293 6.477556 3.924711 0.000000 15 H 7.256035 7.301977 4.551243 1.088207 0.000000 16 H 6.188372 6.922462 4.617942 1.093133 1.781060 17 H 6.141904 6.304882 3.947113 1.093444 1.788025 16 17 16 H 0.000000 17 H 1.755568 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9613259 0.4644617 0.3918271 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.1704598271 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.01D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.015688 -0.024093 0.014442 Rot= 0.999986 -0.001385 -0.000611 -0.005002 Ang= -0.60 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) = -2958.54441346 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002096522 0.005203210 -0.003459281 2 6 -0.003683181 -0.012368183 0.006239378 3 6 0.000338698 0.011131706 -0.000440195 4 6 0.000353638 -0.004689212 -0.000819235 5 6 0.000283601 -0.000068057 0.000121726 6 6 0.000152577 0.000251594 -0.000081772 7 6 -0.000155679 -0.000087438 -0.000168551 8 6 -0.000234022 -0.001020409 -0.000196420 9 1 -0.000041072 -0.000129814 0.000018899 10 1 -0.000050555 -0.000011492 -0.000006926 11 1 0.000000799 -0.000046542 -0.000019478 12 35 -0.000014683 0.000000428 -0.000029421 13 1 0.000243950 0.000026034 -0.000089436 14 6 0.000560557 0.001753034 -0.001072568 15 1 0.000020865 0.000061326 -0.000071329 16 1 0.000405267 -0.000129176 -0.000117924 17 1 -0.000277280 0.000122991 0.000192532 ------------------------------------------------------------------- Cartesian Forces: Max 0.012368183 RMS 0.002808474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004925695 RMS 0.000916832 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.01306 0.01777 0.02157 0.02179 Eigenvalues --- 0.02212 0.02238 0.02295 0.02508 0.02767 Eigenvalues --- 0.03047 0.06598 0.06874 0.12129 0.13715 Eigenvalues --- 0.14102 0.15669 0.16010 0.16038 0.16127 Eigenvalues --- 0.17874 0.20575 0.22515 0.23196 0.23478 Eigenvalues --- 0.24331 0.26296 0.27273 0.31772 0.32867 Eigenvalues --- 0.34046 0.34230 0.34883 0.35385 0.35686 Eigenvalues --- 0.35801 0.36119 0.37099 0.42924 0.44788 Eigenvalues --- 0.46848 0.48131 0.49176 0.945461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23581243D-04 EMin= 7.97674245D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03678781 RMS(Int)= 0.00093315 Iteration 2 RMS(Cart)= 0.00116179 RMS(Int)= 0.00008750 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00008750 Iteration 1 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000446 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00000497 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000565 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000613 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29093 -0.00040 0.00000 -0.00128 -0.00128 2.28965 R2 2.84382 0.00025 0.00000 0.00184 0.00184 2.84567 R3 2.85865 -0.00004 0.00000 -0.00099 -0.00099 2.85766 R4 2.64011 -0.00007 0.00000 -0.00131 -0.00129 2.63882 R5 2.63722 -0.00031 0.00000 -0.00093 -0.00091 2.63631 R6 2.61729 0.00019 0.00000 0.00105 0.00105 2.61834 R7 2.04384 0.00008 0.00000 0.00018 0.00018 2.04402 R8 2.62446 -0.00005 0.00000 -0.00029 -0.00031 2.62415 R9 3.62352 0.00000 0.00000 -0.00006 -0.00006 3.62346 R10 2.62745 0.00026 0.00000 0.00054 0.00052 2.62797 R11 2.04383 -0.00001 0.00000 -0.00006 -0.00006 2.04377 R12 2.62678 -0.00009 0.00000 -0.00017 -0.00017 2.62661 R13 2.04703 -0.00001 0.00000 0.00001 0.00001 2.04704 R14 2.04608 0.00007 0.00000 0.00049 0.00049 2.04656 R15 2.05641 0.00002 0.00000 0.00010 0.00010 2.05652 R16 2.06572 -0.00016 0.00000 -0.00040 -0.00040 2.06532 R17 2.06631 0.00007 0.00000 0.00051 0.00051 2.06682 A1 2.10154 -0.00019 0.00000 0.00126 0.00089 2.10243 A2 2.12445 0.00062 0.00000 0.00536 0.00499 2.12944 A3 2.05563 -0.00025 0.00000 -0.00399 -0.00436 2.05127 A4 2.06033 0.00033 0.00000 0.00426 0.00403 2.06435 A5 2.13260 -0.00060 0.00000 -0.00432 -0.00456 2.12804 A6 2.08767 0.00040 0.00000 0.00263 0.00247 2.09014 A7 2.08453 -0.00014 0.00000 -0.00143 -0.00140 2.08313 A8 2.08708 0.00033 0.00000 0.00366 0.00365 2.09072 A9 2.11147 -0.00018 0.00000 -0.00221 -0.00222 2.10925 A10 2.11894 -0.00009 0.00000 0.00025 0.00024 2.11918 A11 2.08258 -0.00001 0.00000 -0.00063 -0.00062 2.08196 A12 2.08166 0.00010 0.00000 0.00038 0.00039 2.08205 A13 2.07530 -0.00002 0.00000 -0.00001 -0.00004 2.07526 A14 2.10164 0.00000 0.00000 0.00004 0.00004 2.10169 A15 2.10621 0.00002 0.00000 0.00001 0.00002 2.10624 A16 2.10339 0.00012 0.00000 0.00028 0.00027 2.10366 A17 2.08457 -0.00001 0.00000 0.00007 0.00008 2.08465 A18 2.09517 -0.00012 0.00000 -0.00033 -0.00033 2.09484 A19 2.09532 -0.00024 0.00000 -0.00105 -0.00102 2.09429 A20 2.10078 0.00012 0.00000 -0.00027 -0.00029 2.10049 A21 2.08676 0.00012 0.00000 0.00134 0.00133 2.08809 A22 1.91056 0.00002 0.00000 0.00311 0.00310 1.91366 A23 1.93463 -0.00070 0.00000 0.00156 0.00155 1.93618 A24 1.92207 0.00061 0.00000 -0.00522 -0.00522 1.91685 A25 1.91064 0.00027 0.00000 0.00463 0.00462 1.91525 A26 1.92133 -0.00016 0.00000 -0.00120 -0.00120 1.92013 A27 1.86423 -0.00004 0.00000 -0.00299 -0.00300 1.86124 D1 0.94248 -0.00493 0.00000 0.00000 0.00001 0.94248 D2 -2.27672 -0.00281 0.00000 0.03873 0.03872 -2.23800 D3 -2.25815 -0.00146 0.00000 0.04965 0.04960 -2.20855 D4 0.80584 0.00065 0.00000 0.08837 0.08831 0.89415 D5 -0.04189 0.00182 0.00000 0.06110 0.06113 0.01924 D6 2.06748 0.00172 0.00000 0.06991 0.06995 2.13743 D7 -2.15655 0.00162 0.00000 0.06391 0.06395 -2.09260 D8 -3.12362 -0.00166 0.00000 0.01091 0.01087 -3.11276 D9 -1.01426 -0.00176 0.00000 0.01972 0.01969 -0.99457 D10 1.04490 -0.00186 0.00000 0.01372 0.01369 1.05859 D11 3.09576 0.00103 0.00000 0.01940 0.01951 3.11527 D12 -0.06152 0.00116 0.00000 0.02112 0.02122 -0.04030 D13 0.02970 -0.00098 0.00000 -0.01798 -0.01801 0.01169 D14 -3.12757 -0.00086 0.00000 -0.01625 -0.01630 3.13932 D15 -3.11828 -0.00114 0.00000 -0.02160 -0.02154 -3.13981 D16 0.05104 -0.00121 0.00000 -0.02231 -0.02226 0.02879 D17 -0.05547 0.00100 0.00000 0.01777 0.01779 -0.03767 D18 3.11385 0.00093 0.00000 0.01707 0.01707 3.13092 D19 0.00615 0.00036 0.00000 0.00712 0.00713 0.01328 D20 -3.13407 0.00026 0.00000 0.00468 0.00467 -3.12940 D21 -3.11953 0.00023 0.00000 0.00531 0.00535 -3.11419 D22 0.02343 0.00013 0.00000 0.00287 0.00289 0.02632 D23 -0.01618 0.00026 0.00000 0.00415 0.00414 -0.01204 D24 3.13308 -0.00008 0.00000 -0.00140 -0.00141 3.13168 D25 3.12404 0.00036 0.00000 0.00660 0.00660 3.13064 D26 -0.00988 0.00003 0.00000 0.00104 0.00105 -0.00883 D27 -0.00988 -0.00025 0.00000 -0.00446 -0.00447 -0.01435 D28 -3.14069 -0.00039 0.00000 -0.00692 -0.00691 3.13559 D29 3.12403 0.00009 0.00000 0.00110 0.00110 3.12512 D30 -0.00678 -0.00005 0.00000 -0.00135 -0.00135 -0.00813 D31 0.04572 -0.00039 0.00000 -0.00656 -0.00654 0.03918 D32 -3.12337 -0.00032 0.00000 -0.00589 -0.00585 -3.12922 D33 -3.10672 -0.00025 0.00000 -0.00409 -0.00408 -3.11080 D34 0.00737 -0.00018 0.00000 -0.00341 -0.00339 0.00398 Item Value Threshold Converged? Maximum Force 0.001505 0.000450 NO RMS Force 0.000335 0.000300 NO Maximum Displacement 0.172568 0.001800 NO RMS Displacement 0.036945 0.001200 NO Predicted change in Energy=-1.669002D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085972 -1.135499 0.344180 2 6 0 -0.028023 -0.406265 1.310051 3 6 0 1.255354 -0.266770 2.085361 4 6 0 2.413790 0.084917 1.389453 5 6 0 3.600447 0.250153 2.085394 6 6 0 3.666750 0.058338 3.459125 7 6 0 2.509407 -0.293213 4.145351 8 6 0 1.302865 -0.433288 3.469645 9 1 0 0.408095 -0.696296 4.020183 10 1 0 2.552358 -0.450476 5.216261 11 1 0 4.603688 0.182801 3.984801 12 35 0 5.185568 0.752787 1.130737 13 1 0 2.378035 0.212097 0.315905 14 6 0 -1.224873 0.382603 1.791735 15 1 0 -2.084387 0.165252 1.160620 16 1 0 -1.459620 0.140292 2.831280 17 1 0 -1.000079 1.452567 1.762606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211630 0.000000 3 C 2.363379 1.505863 0.000000 4 C 2.971670 2.491990 1.396404 0.000000 5 C 4.305990 3.768002 2.401389 1.385566 0.000000 6 C 5.021061 4.299503 2.794235 2.419537 1.388642 7 C 4.679139 3.806607 2.411826 2.783361 2.393540 8 C 3.491490 2.536896 1.395073 2.414517 2.768055 9 H 3.734970 2.760278 2.155429 3.399095 3.851011 10 H 5.582760 4.681751 3.393891 3.866563 3.375159 11 H 6.081525 5.380895 3.875735 3.397214 2.149133 12 Br 5.654506 5.343883 4.171017 2.862820 1.917451 13 H 2.808584 2.675783 2.149582 1.081647 2.151008 14 C 2.386868 1.512211 2.580587 3.672916 4.836062 15 H 2.520354 2.139531 3.492229 4.504710 5.760187 16 H 3.114517 2.159244 2.844852 4.133429 5.115926 17 H 3.089597 2.145916 2.854343 3.696513 4.766008 6 7 8 9 10 6 C 0.000000 7 C 1.390660 0.000000 8 C 2.414489 1.389943 0.000000 9 H 3.391620 2.143281 1.082995 0.000000 10 H 2.142029 1.083248 2.147602 2.467568 0.000000 11 H 1.081517 2.153689 3.397113 4.286847 2.474972 12 Br 2.865390 4.164595 4.685365 5.768274 5.007309 13 H 3.400627 3.864874 3.393905 4.292728 4.948018 14 C 5.178157 4.465544 3.141739 2.965904 5.166127 15 H 6.194363 5.497431 4.142865 3.889966 6.190860 16 H 5.165324 4.203318 2.892720 2.366798 4.704584 17 H 5.157649 4.587125 3.431325 3.420120 5.307458 11 12 13 14 15 11 H 0.000000 12 Br 2.968021 0.000000 13 H 4.291292 2.972969 0.000000 14 C 6.230696 6.455053 3.897190 0.000000 15 H 7.259934 7.293719 4.541910 1.088261 0.000000 16 H 6.172205 6.886619 4.589103 1.092920 1.783833 17 H 6.160573 6.257090 3.878578 1.093712 1.787538 16 17 16 H 0.000000 17 H 1.753656 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9510790 0.4647915 0.3928880 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2080256941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019670 -0.016330 0.017867 Rot= 0.999992 -0.001100 -0.001121 -0.003785 Ang= -0.47 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 Symmetry not 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) = -2958.54457575 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001220213 0.003292990 -0.002427970 2 6 -0.001493235 -0.006192362 0.003227069 3 6 -0.000302568 0.006438142 -0.000184828 4 6 0.000684069 -0.003531840 -0.000581460 5 6 -0.000023879 0.000016741 -0.000014973 6 6 0.000002226 -0.000031253 0.000025028 7 6 0.000029218 0.000020474 0.000017120 8 6 -0.000100345 -0.000066916 -0.000063614 9 1 -0.000038831 0.000026295 0.000000302 10 1 0.000002918 0.000013765 0.000008478 11 1 -0.000004429 -0.000000701 0.000005069 12 35 0.000006445 -0.000007145 -0.000008053 13 1 -0.000006036 0.000024142 -0.000003453 14 6 -0.000014402 0.000053114 0.000032926 15 1 -0.000017968 0.000019189 -0.000011406 16 1 0.000054557 -0.000074183 0.000030304 17 1 0.000002047 -0.000000450 -0.000050539 ------------------------------------------------------------------- Cartesian Forces: Max 0.006438142 RMS 0.001560010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003590681 RMS 0.000624696 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-04 DEPred=-1.67D-04 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.6127D-01 5.0824D-01 Trust test= 9.72D-01 RLast= 1.69D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01306 0.01788 0.02162 0.02179 Eigenvalues --- 0.02210 0.02243 0.02300 0.02524 0.02762 Eigenvalues --- 0.03057 0.06568 0.06898 0.12130 0.13698 Eigenvalues --- 0.14046 0.15665 0.16011 0.16033 0.16130 Eigenvalues --- 0.17874 0.20610 0.22510 0.23202 0.23487 Eigenvalues --- 0.24330 0.26321 0.27263 0.31774 0.32862 Eigenvalues --- 0.34047 0.34236 0.34885 0.35387 0.35687 Eigenvalues --- 0.35801 0.36121 0.37102 0.42928 0.44777 Eigenvalues --- 0.46849 0.48130 0.49181 0.945271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.58001704D-07 EMin= 8.12692049D-04 Quartic linear search produced a step of -0.00355. Iteration 1 RMS(Cart)= 0.00150523 RMS(Int)= 0.00000223 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28965 -0.00010 0.00000 -0.00013 -0.00013 2.28952 R2 2.84567 0.00007 -0.00001 0.00031 0.00030 2.84597 R3 2.85766 -0.00002 0.00000 -0.00004 -0.00004 2.85762 R4 2.63882 -0.00006 0.00000 -0.00015 -0.00014 2.63868 R5 2.63631 -0.00007 0.00000 -0.00011 -0.00011 2.63620 R6 2.61834 0.00000 -0.00000 0.00000 -0.00000 2.61834 R7 2.04402 0.00001 -0.00000 0.00002 0.00002 2.04403 R8 2.62415 0.00006 0.00000 0.00007 0.00007 2.62423 R9 3.62346 0.00001 0.00000 0.00002 0.00002 3.62348 R10 2.62797 0.00001 -0.00000 0.00002 0.00002 2.62798 R11 2.04377 -0.00000 0.00000 -0.00000 -0.00000 2.04377 R12 2.62661 0.00003 0.00000 0.00006 0.00006 2.62668 R13 2.04704 0.00001 -0.00000 0.00001 0.00001 2.04705 R14 2.04656 0.00003 -0.00000 0.00005 0.00005 2.04661 R15 2.05652 0.00002 -0.00000 0.00006 0.00006 2.05657 R16 2.06532 0.00003 0.00000 0.00003 0.00003 2.06535 R17 2.06682 0.00000 -0.00000 0.00003 0.00003 2.06685 A1 2.10243 -0.00003 -0.00000 -0.00015 -0.00015 2.10228 A2 2.12944 0.00011 -0.00002 0.00035 0.00034 2.12978 A3 2.05127 -0.00006 0.00002 -0.00021 -0.00019 2.05108 A4 2.06435 0.00010 -0.00001 0.00045 0.00044 2.06479 A5 2.12804 -0.00019 0.00002 -0.00077 -0.00075 2.12729 A6 2.09014 0.00013 -0.00001 0.00033 0.00033 2.09047 A7 2.08313 -0.00007 0.00000 -0.00022 -0.00021 2.08291 A8 2.09072 0.00004 -0.00001 0.00013 0.00011 2.09084 A9 2.10925 0.00003 0.00001 0.00010 0.00010 2.10935 A10 2.11918 -0.00000 -0.00000 0.00003 0.00003 2.11921 A11 2.08196 -0.00000 0.00000 -0.00003 -0.00003 2.08193 A12 2.08205 0.00001 -0.00000 -0.00000 -0.00001 2.08204 A13 2.07526 0.00001 0.00000 0.00007 0.00007 2.07533 A14 2.10169 -0.00000 -0.00000 -0.00003 -0.00003 2.10166 A15 2.10624 -0.00001 -0.00000 -0.00004 -0.00004 2.10619 A16 2.10366 -0.00002 -0.00000 -0.00007 -0.00007 2.10359 A17 2.08465 0.00001 -0.00000 0.00001 0.00001 2.08466 A18 2.09484 0.00001 0.00000 0.00006 0.00007 2.09491 A19 2.09429 -0.00004 0.00000 -0.00013 -0.00013 2.09417 A20 2.10049 0.00001 0.00000 -0.00003 -0.00003 2.10046 A21 2.08809 0.00004 -0.00000 0.00018 0.00018 2.08827 A22 1.91366 0.00004 -0.00001 0.00043 0.00041 1.91407 A23 1.93618 -0.00013 -0.00001 -0.00065 -0.00065 1.93553 A24 1.91685 -0.00001 0.00002 -0.00027 -0.00025 1.91659 A25 1.91525 0.00004 -0.00002 0.00044 0.00042 1.91567 A26 1.92013 -0.00002 0.00000 -0.00039 -0.00039 1.91974 A27 1.86124 0.00007 0.00001 0.00044 0.00045 1.86169 D1 0.94248 -0.00359 -0.00000 0.00000 -0.00000 0.94248 D2 -2.23800 -0.00228 -0.00014 0.00054 0.00040 -2.23760 D3 -2.20855 -0.00196 -0.00018 -0.00033 -0.00051 -2.20906 D4 0.89415 -0.00065 -0.00031 0.00021 -0.00010 0.89405 D5 0.01924 0.00084 -0.00022 0.00272 0.00251 0.02175 D6 2.13743 0.00083 -0.00025 0.00313 0.00288 2.14031 D7 -2.09260 0.00084 -0.00023 0.00311 0.00288 -2.08972 D8 -3.11276 -0.00082 -0.00004 0.00306 0.00302 -3.10973 D9 -0.99457 -0.00083 -0.00007 0.00347 0.00340 -0.99118 D10 1.05859 -0.00082 -0.00005 0.00345 0.00340 1.06199 D11 3.11527 0.00068 -0.00007 0.00079 0.00072 3.11599 D12 -0.04030 0.00076 -0.00008 0.00089 0.00082 -0.03948 D13 0.01169 -0.00059 0.00006 0.00029 0.00035 0.01205 D14 3.13932 -0.00051 0.00006 0.00039 0.00045 3.13976 D15 -3.13981 -0.00071 0.00008 -0.00045 -0.00038 -3.14019 D16 0.02879 -0.00081 0.00008 -0.00135 -0.00127 0.02752 D17 -0.03767 0.00061 -0.00006 0.00010 0.00003 -0.03764 D18 3.13092 0.00051 -0.00006 -0.00079 -0.00085 3.13007 D19 0.01328 0.00023 -0.00003 -0.00018 -0.00020 0.01308 D20 -3.12940 0.00015 -0.00002 -0.00030 -0.00031 -3.12971 D21 -3.11419 0.00014 -0.00002 -0.00028 -0.00030 -3.11449 D22 0.02632 0.00006 -0.00001 -0.00040 -0.00041 0.02591 D23 -0.01204 0.00012 -0.00001 -0.00032 -0.00033 -0.01237 D24 3.13168 -0.00003 0.00000 0.00003 0.00004 3.13171 D25 3.13064 0.00020 -0.00002 -0.00020 -0.00022 3.13043 D26 -0.00883 0.00005 -0.00000 0.00015 0.00015 -0.00868 D27 -0.01435 -0.00011 0.00002 0.00071 0.00072 -0.01363 D28 3.13559 -0.00019 0.00002 0.00062 0.00064 3.13623 D29 3.12512 0.00005 -0.00000 0.00036 0.00035 3.12548 D30 -0.00813 -0.00004 0.00000 0.00027 0.00027 -0.00786 D31 0.03918 -0.00026 0.00002 -0.00061 -0.00058 0.03860 D32 -3.12922 -0.00016 0.00002 0.00028 0.00030 -3.12893 D33 -3.11080 -0.00017 0.00001 -0.00052 -0.00050 -3.11131 D34 0.00398 -0.00008 0.00001 0.00037 0.00038 0.00435 Item Value Threshold Converged? Maximum Force 0.000186 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.005920 0.001800 NO RMS Displacement 0.001505 0.001200 NO Predicted change in Energy=-4.061296D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085830 -1.135404 0.344059 2 6 0 -0.027990 -0.406024 1.309742 3 6 0 1.255664 -0.266166 2.084840 4 6 0 2.414138 0.085607 1.389190 5 6 0 3.600677 0.250109 2.085503 6 6 0 3.666601 0.057694 3.459208 7 6 0 2.508933 -0.293333 4.145171 8 6 0 1.302562 -0.433138 3.469034 9 1 0 0.407324 -0.695464 4.019187 10 1 0 2.551522 -0.450458 5.216121 11 1 0 4.603472 0.181634 3.985124 12 35 0 5.186254 0.752382 1.131389 13 1 0 2.378538 0.213500 0.315712 14 6 0 -1.224894 0.382261 1.792179 15 1 0 -2.085648 0.162777 1.163446 16 1 0 -1.456487 0.141592 2.832830 17 1 0 -1.001431 1.452432 1.759955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211563 0.000000 3 C 2.363366 1.506023 0.000000 4 C 2.972037 2.492389 1.396329 0.000000 5 C 4.306112 3.768228 2.401172 1.385564 0.000000 6 C 5.020793 4.299446 2.793991 2.419590 1.388681 7 C 4.678710 3.806355 2.411719 2.783526 2.393630 8 C 3.490885 2.536463 1.395017 2.414632 2.768088 9 H 3.734074 2.759414 2.155383 3.399155 3.851070 10 H 5.582272 4.681416 3.393837 3.866735 3.375246 11 H 6.081241 5.380841 3.875490 3.397246 2.149151 12 Br 5.654953 5.344348 4.170857 2.862809 1.917463 13 H 2.809529 2.676431 2.149591 1.081656 2.151075 14 C 2.387012 1.512189 2.580557 3.673275 4.836283 15 H 2.521099 2.139835 3.492467 4.506105 5.761259 16 H 3.115028 2.158769 2.842801 4.131461 5.113236 17 H 3.088686 2.145726 2.855452 3.697538 4.767700 6 7 8 9 10 6 C 0.000000 7 C 1.390669 0.000000 8 C 2.414475 1.389977 0.000000 9 H 3.391711 2.143441 1.083021 0.000000 10 H 2.142046 1.083252 2.147676 2.467846 0.000000 11 H 1.081516 2.153672 3.397101 4.286970 2.474953 12 Br 2.865428 4.164667 4.685413 5.768345 5.007361 13 H 3.400728 3.865054 3.394010 4.292741 4.948209 14 C 5.177938 4.464802 3.140820 2.963982 5.165086 15 H 6.194346 5.496262 4.141355 3.886740 6.188988 16 H 5.161920 4.199519 2.889191 2.362604 4.700504 17 H 5.159775 4.589075 3.432887 3.420845 5.309383 11 12 13 14 15 11 H 0.000000 12 Br 2.968028 0.000000 13 H 4.291379 2.973044 0.000000 14 C 6.230498 6.455729 3.897840 0.000000 15 H 7.259927 7.295835 4.544247 1.088290 0.000000 16 H 6.168670 6.884328 4.587861 1.092937 1.784134 17 H 6.162892 6.258803 3.878786 1.093728 1.787333 16 17 16 H 0.000000 17 H 1.753978 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9518166 0.4647206 0.3928568 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2068029198 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000888 0.000493 -0.000393 Rot= 1.000000 -0.000025 0.000065 0.000051 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) = -2958.54457621 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001182762 0.003255678 -0.002510415 2 6 -0.001385597 -0.006145633 0.003269030 3 6 -0.000493330 0.006406490 -0.000211500 4 6 0.000708727 -0.003526887 -0.000570276 5 6 -0.000005873 0.000002656 -0.000006404 6 6 -0.000008713 0.000000477 0.000016890 7 6 0.000020410 -0.000010675 0.000002373 8 6 -0.000031829 0.000003634 -0.000007605 9 1 0.000000720 0.000002080 -0.000003388 10 1 0.000005799 0.000002777 0.000003774 11 1 -0.000003334 0.000001538 0.000003211 12 35 0.000004582 -0.000003864 -0.000003284 13 1 -0.000001312 0.000008396 0.000002833 14 6 -0.000005406 0.000025730 0.000023026 15 1 0.000004749 -0.000007078 0.000002220 16 1 0.000000884 -0.000009793 -0.000002359 17 1 0.000006761 -0.000005527 -0.000008125 ------------------------------------------------------------------- Cartesian Forces: Max 0.006406490 RMS 0.001554735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592415 RMS 0.000623775 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.60D-07 DEPred=-4.06D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 8.04D-03 DXMaxT set to 5.12D-01 ITU= 0 1 0 Eigenvalues --- 0.00082 0.01300 0.01801 0.02099 0.02179 Eigenvalues --- 0.02216 0.02222 0.02291 0.02533 0.02785 Eigenvalues --- 0.03066 0.06564 0.06900 0.12141 0.13542 Eigenvalues --- 0.14288 0.15600 0.15856 0.16024 0.16051 Eigenvalues --- 0.17850 0.20227 0.22403 0.23019 0.23264 Eigenvalues --- 0.24145 0.25082 0.27025 0.31770 0.32629 Eigenvalues --- 0.34031 0.34209 0.34934 0.35392 0.35684 Eigenvalues --- 0.35801 0.36120 0.37174 0.42845 0.44586 Eigenvalues --- 0.46839 0.48120 0.49178 0.943401000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.73295375D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34099 -0.34099 Iteration 1 RMS(Cart)= 0.00051935 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28952 -0.00002 -0.00004 0.00002 -0.00003 2.28950 R2 2.84597 0.00004 0.00010 0.00006 0.00016 2.84613 R3 2.85762 0.00000 -0.00001 0.00002 0.00000 2.85763 R4 2.63868 -0.00003 -0.00005 -0.00001 -0.00006 2.63862 R5 2.63620 -0.00001 -0.00004 0.00003 -0.00000 2.63620 R6 2.61834 0.00001 -0.00000 0.00002 0.00002 2.61835 R7 2.04403 -0.00000 0.00001 -0.00001 -0.00001 2.04403 R8 2.62423 0.00003 0.00003 0.00000 0.00003 2.62426 R9 3.62348 0.00000 0.00001 0.00003 0.00003 3.62351 R10 2.62798 -0.00001 0.00001 -0.00003 -0.00002 2.62796 R11 2.04377 -0.00000 -0.00000 -0.00000 -0.00000 2.04377 R12 2.62668 0.00001 0.00002 0.00001 0.00003 2.62671 R13 2.04705 0.00000 0.00000 0.00001 0.00001 2.04706 R14 2.04661 -0.00000 0.00002 -0.00003 -0.00001 2.04660 R15 2.05657 -0.00000 0.00002 -0.00003 -0.00001 2.05656 R16 2.06535 -0.00000 0.00001 -0.00003 -0.00002 2.06533 R17 2.06685 -0.00000 0.00001 -0.00001 0.00000 2.06685 A1 2.10228 -0.00001 -0.00005 0.00002 -0.00003 2.10225 A2 2.12978 0.00004 0.00011 0.00000 0.00012 2.12990 A3 2.05108 -0.00002 -0.00006 -0.00002 -0.00009 2.05100 A4 2.06479 0.00003 0.00015 0.00000 0.00015 2.06494 A5 2.12729 -0.00004 -0.00026 0.00005 -0.00021 2.12708 A6 2.09047 0.00006 0.00011 -0.00005 0.00006 2.09053 A7 2.08291 -0.00003 -0.00007 0.00002 -0.00005 2.08286 A8 2.09084 0.00002 0.00004 0.00001 0.00004 2.09088 A9 2.10935 0.00001 0.00004 -0.00003 0.00001 2.10936 A10 2.11921 -0.00000 0.00001 0.00000 0.00001 2.11922 A11 2.08193 0.00000 -0.00001 0.00000 -0.00001 2.08193 A12 2.08204 0.00000 -0.00000 -0.00000 -0.00001 2.08204 A13 2.07533 0.00001 0.00002 -0.00001 0.00002 2.07535 A14 2.10166 -0.00000 -0.00001 0.00002 0.00001 2.10167 A15 2.10619 -0.00001 -0.00001 -0.00002 -0.00003 2.10616 A16 2.10359 -0.00001 -0.00003 -0.00001 -0.00003 2.10356 A17 2.08466 -0.00000 0.00000 -0.00003 -0.00003 2.08463 A18 2.09491 0.00001 0.00002 0.00004 0.00006 2.09497 A19 2.09417 -0.00002 -0.00004 0.00003 -0.00002 2.09415 A20 2.10046 0.00001 -0.00001 -0.00001 -0.00002 2.10044 A21 2.08827 0.00001 0.00006 -0.00003 0.00003 2.08830 A22 1.91407 -0.00001 0.00014 -0.00015 -0.00001 1.91407 A23 1.93553 -0.00001 -0.00022 0.00024 0.00002 1.93555 A24 1.91659 -0.00001 -0.00009 -0.00009 -0.00018 1.91642 A25 1.91567 0.00000 0.00014 -0.00008 0.00007 1.91574 A26 1.91974 0.00001 -0.00013 0.00012 -0.00002 1.91973 A27 1.86169 0.00001 0.00015 -0.00004 0.00011 1.86180 D1 0.94248 -0.00359 -0.00000 0.00000 -0.00000 0.94248 D2 -2.23760 -0.00228 0.00014 0.00009 0.00023 -2.23737 D3 -2.20906 -0.00194 -0.00017 0.00018 0.00001 -2.20905 D4 0.89405 -0.00063 -0.00003 0.00028 0.00024 0.89429 D5 0.02175 0.00084 0.00085 0.00020 0.00105 0.02280 D6 2.14031 0.00084 0.00098 0.00016 0.00114 2.14145 D7 -2.08972 0.00084 0.00098 0.00020 0.00119 -2.08853 D8 -3.10973 -0.00084 0.00103 0.00001 0.00104 -3.10870 D9 -0.99118 -0.00084 0.00116 -0.00003 0.00113 -0.99004 D10 1.06199 -0.00084 0.00116 0.00002 0.00118 1.06316 D11 3.11599 0.00067 0.00025 0.00003 0.00027 3.11626 D12 -0.03948 0.00076 0.00028 0.00008 0.00036 -0.03912 D13 0.01205 -0.00060 0.00012 -0.00007 0.00005 0.01210 D14 3.13976 -0.00052 0.00015 -0.00001 0.00014 3.13991 D15 -3.14019 -0.00072 -0.00013 -0.00017 -0.00030 -3.14049 D16 0.02752 -0.00079 -0.00043 0.00018 -0.00025 0.02726 D17 -0.03764 0.00061 0.00001 -0.00007 -0.00006 -0.03770 D18 3.13007 0.00053 -0.00029 0.00027 -0.00002 3.13005 D19 0.01308 0.00024 -0.00007 0.00001 -0.00006 0.01302 D20 -3.12971 0.00016 -0.00011 -0.00005 -0.00016 -3.12987 D21 -3.11449 0.00015 -0.00010 -0.00005 -0.00015 -3.11464 D22 0.02591 0.00007 -0.00014 -0.00011 -0.00025 0.02566 D23 -0.01237 0.00013 -0.00011 0.00019 0.00007 -0.01229 D24 3.13171 -0.00004 0.00001 0.00003 0.00004 3.13175 D25 3.13043 0.00021 -0.00007 0.00025 0.00017 3.13060 D26 -0.00868 0.00004 0.00005 0.00009 0.00014 -0.00854 D27 -0.01363 -0.00013 0.00025 -0.00032 -0.00008 -0.01370 D28 3.13623 -0.00021 0.00022 -0.00019 0.00003 3.13625 D29 3.12548 0.00004 0.00012 -0.00017 -0.00005 3.12543 D30 -0.00786 -0.00004 0.00009 -0.00004 0.00005 -0.00780 D31 0.03860 -0.00024 -0.00020 0.00027 0.00007 0.03867 D32 -3.12893 -0.00017 0.00010 -0.00007 0.00003 -3.12890 D33 -3.11131 -0.00016 -0.00017 0.00014 -0.00003 -3.11134 D34 0.00435 -0.00009 0.00013 -0.00020 -0.00007 0.00428 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002341 0.001800 NO RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-4.228599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.085843 -1.135500 0.344104 2 6 0 -0.028049 -0.406028 1.309703 3 6 0 1.255723 -0.265956 2.084736 4 6 0 2.414189 0.085866 1.389160 5 6 0 3.600711 0.250174 2.085564 6 6 0 3.666560 0.057580 3.459264 7 6 0 2.508873 -0.293514 4.145137 8 6 0 1.302511 -0.433120 3.468909 9 1 0 0.407215 -0.695474 4.018943 10 1 0 2.551447 -0.450743 5.216077 11 1 0 4.603403 0.181409 3.985253 12 35 0 5.186431 0.752272 1.131559 13 1 0 2.378623 0.214032 0.315718 14 6 0 -1.224927 0.382231 1.792250 15 1 0 -2.086019 0.161851 1.164301 16 1 0 -1.455675 0.142494 2.833292 17 1 0 -1.001770 1.452426 1.758716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211549 0.000000 3 C 2.363409 1.506110 0.000000 4 C 2.972210 2.492548 1.396298 0.000000 5 C 4.306211 3.768350 2.401116 1.385573 0.000000 6 C 5.020775 4.299497 2.793946 2.419620 1.388697 7 C 4.678605 3.806352 2.411721 2.783577 2.393647 8 C 3.490740 2.536394 1.395015 2.414649 2.768078 9 H 3.733787 2.759205 2.155367 3.399146 3.851055 10 H 5.582141 4.681405 3.393868 3.866792 3.375255 11 H 6.081220 5.380892 3.875443 3.397276 2.149171 12 Br 5.655142 5.344548 4.170827 2.862827 1.917481 13 H 2.809917 2.676668 2.149586 1.081652 2.151084 14 C 2.387079 1.512191 2.580566 3.673347 4.836348 15 H 2.521219 2.139829 3.492486 4.506462 5.761547 16 H 3.115407 2.158777 2.842331 4.130929 5.112508 17 H 3.088269 2.145599 2.855766 3.697679 4.768131 6 7 8 9 10 6 C 0.000000 7 C 1.390657 0.000000 8 C 2.414458 1.389994 0.000000 9 H 3.391705 2.143470 1.083016 0.000000 10 H 2.142023 1.083257 2.147730 2.467945 0.000000 11 H 1.081514 2.153641 3.397079 4.286963 2.474887 12 Br 2.865452 4.164689 4.685423 5.768350 5.007361 13 H 3.400756 3.865103 3.394030 4.292730 4.948264 14 C 5.177932 4.464748 3.140689 2.963696 5.165020 15 H 6.194343 5.495978 4.140935 3.885898 6.188558 16 H 5.161041 4.198652 2.888413 2.361846 4.699640 17 H 5.160500 4.589981 3.433621 3.421599 5.310437 11 12 13 14 15 11 H 0.000000 12 Br 2.968059 0.000000 13 H 4.291410 2.973060 0.000000 14 C 6.230491 6.455924 3.897950 0.000000 15 H 7.259925 7.296451 4.544870 1.088286 0.000000 16 H 6.167735 6.883698 4.587498 1.092926 1.784163 17 H 6.163677 6.259183 3.878521 1.093728 1.787318 16 17 16 H 0.000000 17 H 1.754043 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9519641 0.4646946 0.3928447 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2021382425 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000202 0.000084 -0.000051 Rot= 1.000000 -0.000004 0.000015 0.000011 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) = -2958.54457625 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001170203 0.003252443 -0.002516781 2 6 -0.001333009 -0.006123641 0.003292564 3 6 -0.000557908 0.006386484 -0.000211442 4 6 0.000725662 -0.003516262 -0.000566218 5 6 -0.000001559 0.000001836 -0.000003197 6 6 -0.000001498 -0.000001969 0.000002113 7 6 0.000003510 0.000000923 0.000000412 8 6 -0.000005556 -0.000000148 -0.000001684 9 1 0.000001261 -0.000000705 0.000000109 10 1 0.000001001 0.000000570 0.000000187 11 1 -0.000000036 0.000000685 0.000000217 12 35 -0.000001435 -0.000000914 0.000000796 13 1 0.000000255 0.000000546 -0.000000713 14 6 0.000000350 0.000005690 0.000006375 15 1 -0.000000125 -0.000002828 -0.000000155 16 1 -0.000002395 -0.000000466 -0.000002081 17 1 0.000001279 -0.000002244 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.006386484 RMS 0.001551428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003589736 RMS 0.000623252 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.34D-08 DEPred=-4.23D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.91D-03 DXMaxT set to 5.12D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00087 0.01303 0.01790 0.02103 0.02179 Eigenvalues --- 0.02215 0.02231 0.02296 0.02528 0.02788 Eigenvalues --- 0.03065 0.06545 0.06839 0.12111 0.13599 Eigenvalues --- 0.14381 0.15438 0.15866 0.16028 0.16091 Eigenvalues --- 0.17905 0.19658 0.22074 0.22739 0.23232 Eigenvalues --- 0.24025 0.24730 0.26988 0.31791 0.32517 Eigenvalues --- 0.34021 0.34205 0.34929 0.35398 0.35692 Eigenvalues --- 0.35804 0.36120 0.37180 0.42792 0.44684 Eigenvalues --- 0.46800 0.48140 0.48974 0.939731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.09895226D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84053 0.16137 -0.00190 Iteration 1 RMS(Cart)= 0.00007225 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28950 -0.00001 0.00000 -0.00001 -0.00001 2.28949 R2 2.84613 0.00001 -0.00003 0.00005 0.00002 2.84616 R3 2.85763 0.00000 -0.00000 0.00001 0.00001 2.85763 R4 2.63862 -0.00001 0.00001 -0.00002 -0.00001 2.63861 R5 2.63620 -0.00001 0.00000 -0.00000 -0.00000 2.63620 R6 2.61835 0.00000 -0.00000 -0.00000 -0.00000 2.61835 R7 2.04403 0.00000 0.00000 0.00000 0.00000 2.04403 R8 2.62426 0.00001 -0.00000 0.00001 0.00000 2.62426 R9 3.62351 -0.00000 -0.00001 -0.00001 -0.00001 3.62350 R10 2.62796 0.00000 0.00000 -0.00001 -0.00001 2.62796 R11 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R12 2.62671 0.00000 -0.00000 0.00001 0.00001 2.62671 R13 2.04706 0.00000 -0.00000 0.00000 0.00000 2.04706 R14 2.04660 -0.00000 0.00000 -0.00000 -0.00000 2.04660 R15 2.05656 0.00000 0.00000 0.00000 0.00000 2.05657 R16 2.06533 -0.00000 0.00000 -0.00001 -0.00000 2.06533 R17 2.06685 -0.00000 0.00000 -0.00001 -0.00001 2.06684 A1 2.10225 -0.00001 0.00001 -0.00001 -0.00000 2.10224 A2 2.12990 0.00002 -0.00002 0.00002 0.00000 2.12990 A3 2.05100 0.00000 0.00001 -0.00001 -0.00000 2.05099 A4 2.06494 0.00000 -0.00002 0.00004 0.00002 2.06495 A5 2.12708 -0.00000 0.00003 -0.00006 -0.00003 2.12706 A6 2.09053 0.00004 -0.00001 0.00002 0.00001 2.09054 A7 2.08286 -0.00002 0.00001 -0.00001 -0.00001 2.08286 A8 2.09088 0.00001 -0.00001 0.00002 0.00001 2.09089 A9 2.10936 0.00001 -0.00000 -0.00000 -0.00000 2.10936 A10 2.11922 -0.00000 -0.00000 0.00000 0.00000 2.11922 A11 2.08193 0.00000 0.00000 -0.00000 0.00000 2.08193 A12 2.08204 0.00000 0.00000 -0.00000 -0.00000 2.08203 A13 2.07535 0.00001 -0.00000 0.00000 0.00000 2.07535 A14 2.10167 -0.00000 -0.00000 0.00000 0.00000 2.10167 A15 2.10616 -0.00000 0.00000 -0.00001 -0.00000 2.10616 A16 2.10356 0.00000 0.00000 -0.00001 -0.00000 2.10355 A17 2.08463 0.00000 0.00000 -0.00001 -0.00000 2.08463 A18 2.09497 -0.00000 -0.00001 0.00002 0.00001 2.09498 A19 2.09415 -0.00002 0.00000 -0.00001 -0.00000 2.09415 A20 2.10044 0.00001 0.00000 0.00000 0.00000 2.10045 A21 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A22 1.91407 -0.00000 0.00000 -0.00003 -0.00003 1.91404 A23 1.93555 0.00000 -0.00000 0.00000 -0.00000 1.93555 A24 1.91642 -0.00000 0.00003 -0.00002 0.00001 1.91642 A25 1.91574 -0.00000 -0.00001 -0.00002 -0.00003 1.91571 A26 1.91973 0.00000 0.00000 0.00002 0.00002 1.91975 A27 1.86180 0.00000 -0.00002 0.00004 0.00003 1.86183 D1 0.94248 -0.00359 0.00000 0.00000 -0.00000 0.94248 D2 -2.23737 -0.00228 -0.00004 0.00004 0.00001 -2.23737 D3 -2.20905 -0.00194 -0.00000 -0.00001 -0.00001 -2.20906 D4 0.89429 -0.00063 -0.00004 0.00003 -0.00001 0.89428 D5 0.02280 0.00084 -0.00016 -0.00002 -0.00018 0.02262 D6 2.14145 0.00084 -0.00018 -0.00006 -0.00023 2.14122 D7 -2.08853 0.00084 -0.00018 -0.00001 -0.00020 -2.08873 D8 -3.10870 -0.00084 -0.00016 -0.00001 -0.00017 -3.10886 D9 -0.99004 -0.00084 -0.00017 -0.00005 -0.00022 -0.99026 D10 1.06316 -0.00084 -0.00018 -0.00000 -0.00019 1.06298 D11 3.11626 0.00067 -0.00004 0.00004 -0.00000 3.11626 D12 -0.03912 0.00075 -0.00006 0.00007 0.00001 -0.03910 D13 0.01210 -0.00061 -0.00001 0.00000 -0.00001 0.01209 D14 3.13991 -0.00052 -0.00002 0.00003 0.00001 3.13991 D15 -3.14049 -0.00071 0.00005 -0.00004 0.00000 -3.14048 D16 0.02726 -0.00079 0.00004 -0.00003 0.00001 0.02727 D17 -0.03770 0.00061 0.00001 0.00000 0.00001 -0.03769 D18 3.13005 0.00054 0.00000 0.00001 0.00001 3.13006 D19 0.01302 0.00024 0.00001 -0.00000 0.00000 0.01302 D20 -3.12987 0.00016 0.00002 -0.00004 -0.00001 -3.12988 D21 -3.11464 0.00015 0.00002 -0.00003 -0.00001 -3.11465 D22 0.02566 0.00008 0.00004 -0.00007 -0.00003 0.02563 D23 -0.01229 0.00013 -0.00001 0.00000 -0.00001 -0.01230 D24 3.13175 -0.00004 -0.00001 0.00001 0.00001 3.13176 D25 3.13060 0.00020 -0.00003 0.00004 0.00001 3.13061 D26 -0.00854 0.00004 -0.00002 0.00005 0.00003 -0.00851 D27 -0.01370 -0.00012 0.00001 -0.00000 0.00001 -0.01369 D28 3.13625 -0.00021 -0.00000 0.00001 0.00001 3.13626 D29 3.12543 0.00004 0.00001 -0.00001 -0.00000 3.12542 D30 -0.00780 -0.00004 -0.00001 0.00000 -0.00001 -0.00781 D31 0.03867 -0.00025 -0.00001 -0.00000 -0.00001 0.03866 D32 -3.12890 -0.00017 -0.00000 -0.00001 -0.00001 -3.12891 D33 -3.11134 -0.00016 0.00000 -0.00001 -0.00001 -3.11135 D34 0.00428 -0.00009 0.00001 -0.00002 -0.00001 0.00427 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-7.150115D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5061 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R5 R(3,8) 1.395 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3887 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.083 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0937 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4499 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.0341 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.5134 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.3122 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.8729 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7787 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.3393 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.7985 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.8574 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4224 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2857 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2919 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9086 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.417 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6743 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5249 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4405 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0329 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9861 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.3464 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.6506 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.668 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.8988 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.8026 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.7638 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9922 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.6734 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 54.0 -DE/DX = -0.0036 ! ! D2 D(1,2,3,8) -128.192 -DE/DX = -0.0023 ! ! D3 D(14,2,3,4) -126.5691 -DE/DX = -0.0019 ! ! D4 D(14,2,3,8) 51.239 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) 1.3062 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 122.6961 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -119.664 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) -178.1151 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -56.7253 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 60.9147 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 178.5487 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -2.2412 -DE/DX = 0.0008 ! ! D13 D(8,3,4,5) 0.6933 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) 179.9034 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -179.9366 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 1.5621 -DE/DX = -0.0008 ! ! D17 D(4,3,8,7) -2.16 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 179.3388 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.746 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.3284 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -178.4556 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 1.4701 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.7043 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4363 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.37 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.4893 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.7852 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.6941 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.0738 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.447 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 2.2156 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.2727 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.2665 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 0.2452 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01400012 RMS(Int)= 0.00898930 Iteration 2 RMS(Cart)= 0.00020356 RMS(Int)= 0.00898815 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00898815 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898815 Iteration 1 RMS(Cart)= 0.00805875 RMS(Int)= 0.00516364 Iteration 2 RMS(Cart)= 0.00463490 RMS(Int)= 0.00575998 Iteration 3 RMS(Cart)= 0.00266363 RMS(Int)= 0.00654325 Iteration 4 RMS(Cart)= 0.00153011 RMS(Int)= 0.00709175 Iteration 5 RMS(Cart)= 0.00087875 RMS(Int)= 0.00743160 Iteration 6 RMS(Cart)= 0.00050460 RMS(Int)= 0.00763376 Iteration 7 RMS(Cart)= 0.00028973 RMS(Int)= 0.00775194 Iteration 8 RMS(Cart)= 0.00016635 RMS(Int)= 0.00782045 Iteration 9 RMS(Cart)= 0.00009551 RMS(Int)= 0.00786000 Iteration 10 RMS(Cart)= 0.00005484 RMS(Int)= 0.00788277 Iteration 11 RMS(Cart)= 0.00003148 RMS(Int)= 0.00789587 Iteration 12 RMS(Cart)= 0.00001807 RMS(Int)= 0.00790340 Iteration 13 RMS(Cart)= 0.00001038 RMS(Int)= 0.00790772 Iteration 14 RMS(Cart)= 0.00000596 RMS(Int)= 0.00791020 Iteration 15 RMS(Cart)= 0.00000342 RMS(Int)= 0.00791163 Iteration 16 RMS(Cart)= 0.00000196 RMS(Int)= 0.00791245 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00791292 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00791319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.121328 -1.198921 0.387948 2 6 0 -0.030654 -0.418540 1.310506 3 6 0 1.256604 -0.293257 2.082318 4 6 0 2.408458 0.089237 1.391535 5 6 0 3.593070 0.263457 2.088719 6 6 0 3.662698 0.059081 3.460317 7 6 0 2.509464 -0.309990 4.143886 8 6 0 1.304805 -0.459800 3.466738 9 1 0 0.411930 -0.731730 4.016063 10 1 0 2.553511 -0.471090 5.214192 11 1 0 4.597860 0.191962 3.987097 12 35 0 5.170114 0.799861 1.138966 13 1 0 2.369857 0.231009 0.319900 14 6 0 -1.209566 0.403326 1.781228 15 1 0 -2.082497 0.173085 1.173437 16 1 0 -1.428735 0.203866 2.833290 17 1 0 -0.972185 1.468444 1.706549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211747 0.000000 3 C 2.364279 1.506129 0.000000 4 C 3.011039 2.492723 1.396514 0.000000 5 C 4.339116 3.768569 2.401884 1.385541 0.000000 6 C 5.033973 4.300077 2.795052 2.419481 1.388488 7 C 4.671011 3.806840 2.412469 2.782988 2.393064 8 C 3.472622 2.536630 1.395234 2.413702 2.767344 9 H 3.696736 2.759350 2.155250 3.398273 3.850286 10 H 5.565711 4.681820 3.394441 3.866227 3.374733 11 H 6.095832 5.381449 3.876546 3.397201 2.149082 12 Br 5.706007 5.344335 4.171376 2.862782 1.917505 13 H 2.873210 2.676876 2.149489 1.081661 2.150819 14 C 2.385935 1.512242 2.580287 3.652480 4.814502 15 H 2.519043 2.139829 3.491867 4.497029 5.749606 16 H 3.107543 2.158909 2.832337 4.100713 5.077052 17 H 3.094754 2.145702 2.865710 3.664723 4.737046 6 7 8 9 10 6 C 0.000000 7 C 1.390478 0.000000 8 C 2.414320 1.390028 0.000000 9 H 3.391420 2.143327 1.083019 0.000000 10 H 2.141834 1.083258 2.147788 2.467755 0.000000 11 H 1.081518 2.153586 3.397025 4.286730 2.474825 12 Br 2.865262 4.164177 4.684643 5.767475 5.006935 13 H 3.400473 3.864588 3.393249 4.292082 4.947804 14 C 5.164960 4.463425 3.147697 2.985313 5.168230 15 H 6.184665 5.490268 4.139274 3.888622 6.183465 16 H 5.131941 4.182239 2.883392 2.379568 4.688555 17 H 5.152102 4.607095 3.464257 3.477125 5.338154 11 12 13 14 15 11 H 0.000000 12 Br 2.967973 0.000000 13 H 4.291137 2.972524 0.000000 14 C 6.215845 6.424178 3.870070 0.000000 15 H 7.248738 7.279725 4.533799 1.088314 0.000000 16 H 6.136062 6.838914 4.554905 1.093002 1.784226 17 H 6.152699 6.204594 3.824040 1.093802 1.787444 16 17 16 H 0.000000 17 H 1.754178 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9485079 0.4632569 0.3933836 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0363813679 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.00D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.017461 -0.021104 0.016104 Rot= 0.999987 -0.001532 -0.000695 -0.004867 Ang= -0.59 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) = -2958.54354186 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002130050 0.004800810 -0.003741121 2 6 -0.003870888 -0.011715717 0.006808395 3 6 0.000324083 0.010896283 -0.000505310 4 6 0.000489694 -0.004574767 -0.000839432 5 6 0.000282009 -0.000081091 0.000107101 6 6 0.000148877 0.000252706 -0.000070340 7 6 -0.000153116 -0.000048705 -0.000172585 8 6 -0.000226511 -0.001113415 -0.000246758 9 1 -0.000052814 -0.000127170 0.000011359 10 1 -0.000054039 -0.000003473 -0.000006153 11 1 0.000003180 -0.000048460 -0.000020143 12 35 -0.000012449 -0.000002530 -0.000025768 13 1 0.000231625 0.000048944 -0.000085830 14 6 0.000601773 0.001668541 -0.001206538 15 1 0.000043088 0.000053870 -0.000092698 16 1 0.000403907 -0.000167485 -0.000103946 17 1 -0.000288468 0.000161659 0.000189770 ------------------------------------------------------------------- Cartesian Forces: Max 0.011715717 RMS 0.002757474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004807592 RMS 0.000901816 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.01305 0.01790 0.02103 0.02179 Eigenvalues --- 0.02215 0.02231 0.02296 0.02529 0.02789 Eigenvalues --- 0.03073 0.06546 0.06839 0.12108 0.13597 Eigenvalues --- 0.14382 0.15438 0.15867 0.16027 0.16091 Eigenvalues --- 0.17905 0.19636 0.22066 0.22731 0.23223 Eigenvalues --- 0.24013 0.24724 0.26954 0.31789 0.32517 Eigenvalues --- 0.34019 0.34204 0.34928 0.35396 0.35692 Eigenvalues --- 0.35804 0.36119 0.37176 0.42787 0.44676 Eigenvalues --- 0.46799 0.48139 0.48972 0.939731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.23525530D-04 EMin= 8.67968221D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03172728 RMS(Int)= 0.00061376 Iteration 2 RMS(Cart)= 0.00086137 RMS(Int)= 0.00008362 Iteration 3 RMS(Cart)= 0.00000051 RMS(Int)= 0.00008362 Iteration 1 RMS(Cart)= 0.00000628 RMS(Int)= 0.00000403 Iteration 2 RMS(Cart)= 0.00000361 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000510 Iteration 4 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000553 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28987 -0.00040 0.00000 -0.00149 -0.00149 2.28838 R2 2.84617 0.00032 0.00000 0.00252 0.00252 2.84869 R3 2.85772 -0.00004 0.00000 -0.00081 -0.00081 2.85691 R4 2.63903 -0.00005 0.00000 -0.00156 -0.00154 2.63749 R5 2.63661 -0.00034 0.00000 -0.00106 -0.00104 2.63557 R6 2.61829 0.00019 0.00000 0.00099 0.00099 2.61928 R7 2.04404 0.00008 0.00000 0.00023 0.00023 2.04428 R8 2.62386 -0.00005 0.00000 -0.00014 -0.00016 2.62370 R9 3.62356 0.00000 0.00000 -0.00024 -0.00024 3.62332 R10 2.62762 0.00025 0.00000 0.00041 0.00039 2.62801 R11 2.04377 -0.00001 0.00000 -0.00005 -0.00005 2.04372 R12 2.62677 -0.00009 0.00000 -0.00002 -0.00002 2.62675 R13 2.04706 -0.00001 0.00000 0.00002 0.00002 2.04708 R14 2.04661 0.00008 0.00000 0.00053 0.00053 2.04713 R15 2.05662 0.00001 0.00000 0.00017 0.00017 2.05678 R16 2.06547 -0.00015 0.00000 -0.00009 -0.00009 2.06539 R17 2.06699 0.00008 0.00000 0.00019 0.00019 2.06717 A1 2.10328 -0.00008 0.00000 0.00167 0.00135 2.10463 A2 2.12781 0.00055 0.00000 0.00495 0.00463 2.13244 A3 2.05056 -0.00029 0.00000 -0.00418 -0.00450 2.04606 A4 2.06491 0.00050 0.00000 0.00564 0.00540 2.07030 A5 2.12713 -0.00075 0.00000 -0.00603 -0.00628 2.12085 A6 2.08865 0.00039 0.00000 0.00295 0.00279 2.09143 A7 2.08373 -0.00014 0.00000 -0.00168 -0.00165 2.08208 A8 2.09039 0.00031 0.00000 0.00394 0.00393 2.09432 A9 2.10895 -0.00018 0.00000 -0.00223 -0.00225 2.10670 A10 2.11932 -0.00009 0.00000 0.00036 0.00036 2.11968 A11 2.08188 -0.00001 0.00000 -0.00062 -0.00062 2.08126 A12 2.08198 0.00010 0.00000 0.00026 0.00026 2.08225 A13 2.07499 -0.00002 0.00000 0.00002 -0.00001 2.07499 A14 2.10183 0.00001 0.00000 -0.00003 -0.00002 2.10182 A15 2.10634 0.00002 0.00000 0.00003 0.00004 2.10638 A16 2.10354 0.00013 0.00000 0.00016 0.00015 2.10369 A17 2.08458 -0.00001 0.00000 0.00007 0.00007 2.08465 A18 2.09501 -0.00012 0.00000 -0.00020 -0.00020 2.09481 A19 2.09491 -0.00022 0.00000 -0.00111 -0.00107 2.09384 A20 2.09992 0.00010 0.00000 -0.00046 -0.00048 2.09944 A21 2.08801 0.00012 0.00000 0.00163 0.00161 2.08962 A22 1.91398 -0.00001 0.00000 0.00258 0.00258 1.91656 A23 1.93559 -0.00072 0.00000 -0.00103 -0.00104 1.93455 A24 1.91642 0.00065 0.00000 -0.00300 -0.00300 1.91342 A25 1.91570 0.00029 0.00000 0.00360 0.00360 1.91930 A26 1.91979 -0.00017 0.00000 -0.00050 -0.00050 1.91929 A27 1.86182 -0.00004 0.00000 -0.00178 -0.00179 1.86004 D1 1.04719 -0.00481 0.00000 0.00000 0.00001 1.04720 D2 -2.17073 -0.00272 0.00000 0.03893 0.03891 -2.13182 D3 -2.15266 -0.00140 0.00000 0.04686 0.04683 -2.10583 D4 0.91260 0.00069 0.00000 0.08579 0.08573 0.99834 D5 -0.00189 0.00179 0.00000 0.04396 0.04398 0.04209 D6 2.11668 0.00168 0.00000 0.04951 0.04954 2.16622 D7 -2.11324 0.00160 0.00000 0.04484 0.04487 -2.06837 D8 -3.08435 -0.00164 0.00000 -0.00348 -0.00352 -3.08787 D9 -0.96578 -0.00175 0.00000 0.00207 0.00204 -0.96374 D10 1.08748 -0.00184 0.00000 -0.00260 -0.00263 1.08485 D11 3.09674 0.00102 0.00000 0.02034 0.02049 3.11723 D12 -0.06109 0.00115 0.00000 0.02220 0.02233 -0.03877 D13 0.02975 -0.00097 0.00000 -0.01729 -0.01733 0.01242 D14 -3.12809 -0.00084 0.00000 -0.01544 -0.01549 3.13960 D15 -3.11976 -0.00111 0.00000 -0.02123 -0.02113 -3.14089 D16 0.05024 -0.00120 0.00000 -0.02373 -0.02365 0.02658 D17 -0.05552 0.00101 0.00000 0.01833 0.01834 -0.03717 D18 3.11448 0.00092 0.00000 0.01582 0.01582 3.13030 D19 0.00605 0.00034 0.00000 0.00622 0.00623 0.01228 D20 -3.13464 0.00025 0.00000 0.00374 0.00373 -3.13090 D21 -3.11912 0.00021 0.00000 0.00428 0.00432 -3.11480 D22 0.02338 0.00012 0.00000 0.00180 0.00183 0.02520 D23 -0.01598 0.00026 0.00000 0.00403 0.00401 -0.01197 D24 3.13288 -0.00007 0.00000 -0.00092 -0.00093 3.13195 D25 3.12471 0.00036 0.00000 0.00650 0.00651 3.13121 D26 -0.00962 0.00003 0.00000 0.00155 0.00157 -0.00805 D27 -0.01009 -0.00023 0.00000 -0.00308 -0.00309 -0.01318 D28 -3.14088 -0.00038 0.00000 -0.00596 -0.00594 3.13636 D29 3.12421 0.00010 0.00000 0.00188 0.00187 3.12608 D30 -0.00658 -0.00005 0.00000 -0.00100 -0.00099 -0.00757 D31 0.04584 -0.00041 0.00000 -0.00816 -0.00813 0.03771 D32 -3.12396 -0.00032 0.00000 -0.00571 -0.00566 -3.12962 D33 -3.10662 -0.00026 0.00000 -0.00526 -0.00526 -3.11188 D34 0.00676 -0.00017 0.00000 -0.00281 -0.00278 0.00398 Item Value Threshold Converged? Maximum Force 0.001522 0.000450 NO RMS Force 0.000345 0.000300 NO Maximum Displacement 0.139130 0.001800 NO RMS Displacement 0.031847 0.001200 NO Predicted change in Energy=-1.655927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.125524 -1.235875 0.421252 2 6 0 -0.039652 -0.442243 1.331854 3 6 0 1.251074 -0.287146 2.095018 4 6 0 2.396624 0.101842 1.399046 5 6 0 3.584315 0.276977 2.091789 6 6 0 3.663134 0.060006 3.460866 7 6 0 2.517154 -0.327733 4.146713 8 6 0 1.309734 -0.479966 3.475063 9 1 0 0.422666 -0.771716 4.024173 10 1 0 2.569574 -0.504181 5.214229 11 1 0 4.600626 0.193051 3.983389 12 35 0 5.153035 0.828531 1.137191 13 1 0 2.354599 0.250367 0.328330 14 6 0 -1.206050 0.417303 1.763450 15 1 0 -2.085282 0.170274 1.171379 16 1 0 -1.420175 0.277144 2.826021 17 1 0 -0.952449 1.473366 1.632925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210959 0.000000 3 C 2.365713 1.507464 0.000000 4 C 3.017748 2.497195 1.395698 0.000000 5 C 4.340774 3.771990 2.400470 1.386064 0.000000 6 C 5.027175 4.300647 2.793580 2.420103 1.388402 7 C 4.656987 3.804445 2.411236 2.783655 2.393160 8 C 3.457907 2.532905 1.394684 2.414472 2.767693 9 H 3.673826 2.751522 2.154695 3.398663 3.850960 10 H 5.547212 4.678112 3.393380 3.866885 3.374839 11 H 6.088279 5.382045 3.875053 3.397760 2.148973 12 Br 5.712926 5.349463 4.169827 2.862594 1.917381 13 H 2.892847 2.686858 2.151249 1.081785 2.150046 14 C 2.387892 1.511813 2.577527 3.634772 4.803654 15 H 2.525984 2.141386 3.491936 4.488207 5.744812 16 H 3.122221 2.157753 2.826369 4.078596 5.058064 17 H 3.080900 2.143222 2.858050 3.626578 4.714248 6 7 8 9 10 6 C 0.000000 7 C 1.390682 0.000000 8 C 2.414593 1.390019 0.000000 9 H 3.392597 2.144533 1.083297 0.000000 10 H 2.142070 1.083269 2.147669 2.469215 0.000000 11 H 1.081491 2.153774 3.397251 4.288099 2.475130 12 Br 2.865292 4.164376 4.684951 5.768175 5.007257 13 H 3.400188 3.865317 3.395152 4.293749 4.948491 14 C 5.168930 4.482998 3.172362 3.029414 5.197340 15 H 6.188554 5.503003 4.154023 3.913513 6.202194 16 H 5.127398 4.196744 2.906351 2.435516 4.715093 17 H 5.161643 4.647713 3.510905 3.556600 5.398248 11 12 13 14 15 11 H 0.000000 12 Br 2.968136 0.000000 13 H 4.290382 2.969810 0.000000 14 C 6.220603 6.403067 3.842611 0.000000 15 H 7.253226 7.268267 4.519922 1.088403 0.000000 16 H 6.131608 6.809057 4.526378 1.092955 1.786513 17 H 6.164457 6.159423 3.759556 1.093901 1.787284 16 17 16 H 0.000000 17 H 1.753053 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9402341 0.4634329 0.3942942 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0642598567 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019802 -0.017345 0.018973 Rot= 0.999994 -0.000543 -0.001193 -0.003262 Ang= -0.40 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 Symmetry not 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) = -2958.54370421 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001273552 0.002895563 -0.002661451 2 6 -0.001457524 -0.005622233 0.003506667 3 6 -0.000574361 0.006100880 -0.000230851 4 6 0.000783722 -0.003379084 -0.000633507 5 6 0.000006279 -0.000024417 0.000034242 6 6 0.000025931 0.000029456 -0.000026116 7 6 -0.000047499 -0.000020161 0.000010289 8 6 -0.000009426 -0.000043230 0.000009478 9 1 0.000001721 0.000020092 0.000006304 10 1 -0.000005098 0.000008427 0.000003573 11 1 -0.000005010 -0.000005357 0.000001391 12 35 0.000034403 0.000008157 -0.000024508 13 1 -0.000032880 0.000018437 0.000010941 14 6 -0.000008658 -0.000001713 -0.000005931 15 1 -0.000001970 0.000028395 0.000006857 16 1 0.000018816 -0.000039755 0.000011411 17 1 -0.000001999 0.000026542 -0.000018787 ------------------------------------------------------------------- Cartesian Forces: Max 0.006100880 RMS 0.001489669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003470457 RMS 0.000602925 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.62D-04 DEPred=-1.66D-04 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.6127D-01 4.3524D-01 Trust test= 9.80D-01 RLast= 1.45D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.01308 0.01789 0.02116 0.02179 Eigenvalues --- 0.02214 0.02233 0.02299 0.02529 0.02784 Eigenvalues --- 0.03072 0.06526 0.06860 0.12115 0.13594 Eigenvalues --- 0.14354 0.15439 0.15859 0.16026 0.16091 Eigenvalues --- 0.17906 0.19653 0.22071 0.22741 0.23234 Eigenvalues --- 0.24021 0.24732 0.26987 0.31791 0.32519 Eigenvalues --- 0.34021 0.34203 0.34929 0.35398 0.35692 Eigenvalues --- 0.35804 0.36120 0.37180 0.42792 0.44681 Eigenvalues --- 0.46799 0.48139 0.48967 0.939761000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.22243393D-07 EMin= 8.79138499D-04 Quartic linear search produced a step of 0.00030. Iteration 1 RMS(Cart)= 0.00228561 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28838 0.00001 -0.00000 -0.00003 -0.00003 2.28835 R2 2.84869 0.00001 0.00000 0.00014 0.00014 2.84883 R3 2.85691 0.00000 -0.00000 0.00004 0.00004 2.85695 R4 2.63749 -0.00001 -0.00000 -0.00004 -0.00004 2.63745 R5 2.63557 -0.00001 -0.00000 -0.00001 -0.00001 2.63556 R6 2.61928 0.00003 0.00000 0.00007 0.00007 2.61935 R7 2.04428 -0.00001 0.00000 -0.00002 -0.00002 2.04426 R8 2.62370 0.00001 -0.00000 0.00000 0.00000 2.62370 R9 3.62332 0.00004 -0.00000 0.00022 0.00022 3.62354 R10 2.62801 0.00005 0.00000 0.00010 0.00010 2.62811 R11 2.04372 -0.00000 -0.00000 -0.00001 -0.00001 2.04371 R12 2.62675 -0.00002 -0.00000 -0.00003 -0.00003 2.62673 R13 2.04708 0.00000 0.00000 0.00001 0.00001 2.04709 R14 2.04713 -0.00000 0.00000 -0.00002 -0.00002 2.04712 R15 2.05678 -0.00001 0.00000 -0.00001 -0.00001 2.05677 R16 2.06539 0.00001 -0.00000 0.00012 0.00012 2.06550 R17 2.06717 0.00003 0.00000 -0.00003 -0.00003 2.06715 A1 2.10463 -0.00007 0.00000 -0.00022 -0.00022 2.10441 A2 2.13244 0.00009 0.00000 0.00028 0.00029 2.13273 A3 2.04606 -0.00001 -0.00000 -0.00007 -0.00007 2.04599 A4 2.07030 0.00002 0.00000 0.00013 0.00013 2.07044 A5 2.12085 -0.00004 -0.00000 -0.00024 -0.00024 2.12060 A6 2.09143 0.00006 0.00000 0.00012 0.00012 2.09155 A7 2.08208 -0.00002 -0.00000 -0.00003 -0.00003 2.08204 A8 2.09432 -0.00002 0.00000 -0.00015 -0.00015 2.09417 A9 2.10670 0.00004 -0.00000 0.00018 0.00018 2.10688 A10 2.11968 -0.00002 0.00000 -0.00006 -0.00006 2.11962 A11 2.08126 0.00001 -0.00000 0.00001 0.00001 2.08127 A12 2.08225 0.00001 0.00000 0.00005 0.00005 2.08229 A13 2.07499 0.00001 -0.00000 0.00005 0.00005 2.07504 A14 2.10182 -0.00000 -0.00000 0.00001 0.00001 2.10182 A15 2.10638 -0.00001 0.00000 -0.00006 -0.00006 2.10632 A16 2.10369 0.00000 0.00000 -0.00000 -0.00000 2.10369 A17 2.08465 0.00000 0.00000 -0.00000 -0.00000 2.08465 A18 2.09481 -0.00001 -0.00000 0.00000 0.00000 2.09481 A19 2.09384 -0.00002 -0.00000 -0.00007 -0.00007 2.09377 A20 2.09944 0.00002 -0.00000 0.00007 0.00007 2.09951 A21 2.08962 0.00000 0.00000 0.00001 0.00001 2.08963 A22 1.91656 0.00004 0.00000 0.00023 0.00023 1.91679 A23 1.93455 -0.00006 -0.00000 -0.00110 -0.00110 1.93345 A24 1.91342 0.00001 -0.00000 0.00070 0.00070 1.91412 A25 1.91930 0.00001 0.00000 -0.00034 -0.00034 1.91896 A26 1.91929 -0.00002 -0.00000 0.00013 0.00013 1.91942 A27 1.86004 0.00003 -0.00000 0.00039 0.00038 1.86042 D1 1.04720 -0.00347 0.00000 0.00000 -0.00000 1.04720 D2 -2.13182 -0.00221 0.00001 0.00029 0.00030 -2.13152 D3 -2.10583 -0.00187 0.00001 -0.00065 -0.00063 -2.10646 D4 0.99834 -0.00061 0.00003 -0.00035 -0.00033 0.99801 D5 0.04209 0.00081 0.00001 -0.00581 -0.00580 0.03630 D6 2.16622 0.00081 0.00002 -0.00681 -0.00679 2.15943 D7 -2.06837 0.00081 0.00001 -0.00656 -0.00655 -2.07492 D8 -3.08787 -0.00081 -0.00000 -0.00515 -0.00515 -3.09302 D9 -0.96374 -0.00082 0.00000 -0.00615 -0.00615 -0.96988 D10 1.08485 -0.00082 -0.00000 -0.00590 -0.00590 1.07895 D11 3.11723 0.00066 0.00001 0.00069 0.00070 3.11793 D12 -0.03877 0.00075 0.00001 0.00077 0.00078 -0.03799 D13 0.01242 -0.00058 -0.00001 0.00041 0.00041 0.01283 D14 3.13960 -0.00049 -0.00000 0.00049 0.00049 3.14009 D15 -3.14089 -0.00069 -0.00001 -0.00030 -0.00031 -3.14120 D16 0.02658 -0.00077 -0.00001 -0.00093 -0.00094 0.02564 D17 -0.03717 0.00059 0.00001 -0.00001 0.00000 -0.03717 D18 3.13030 0.00050 0.00000 -0.00064 -0.00063 3.12967 D19 0.01228 0.00022 0.00000 -0.00054 -0.00054 0.01174 D20 -3.13090 0.00015 0.00000 -0.00031 -0.00031 -3.13121 D21 -3.11480 0.00014 0.00000 -0.00062 -0.00061 -3.11542 D22 0.02520 0.00007 0.00000 -0.00038 -0.00038 0.02482 D23 -0.01197 0.00013 0.00000 0.00025 0.00025 -0.01172 D24 3.13195 -0.00003 -0.00000 0.00018 0.00018 3.13214 D25 3.13121 0.00020 0.00000 0.00002 0.00002 3.13123 D26 -0.00805 0.00004 0.00000 -0.00005 -0.00005 -0.00810 D27 -0.01318 -0.00012 -0.00000 0.00017 0.00017 -0.01301 D28 3.13636 -0.00019 -0.00000 0.00028 0.00027 3.13663 D29 3.12608 0.00004 0.00000 0.00024 0.00024 3.12632 D30 -0.00757 -0.00003 -0.00000 0.00034 0.00034 -0.00722 D31 0.03771 -0.00024 -0.00000 -0.00029 -0.00029 0.03741 D32 -3.12962 -0.00016 -0.00000 0.00034 0.00034 -3.12928 D33 -3.11188 -0.00017 -0.00000 -0.00040 -0.00040 -3.11228 D34 0.00398 -0.00008 -0.00000 0.00023 0.00023 0.00421 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.011245 0.001800 NO RMS Displacement 0.002286 0.001200 NO Predicted change in Energy=-2.019409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.125279 -1.236548 0.421754 2 6 0 -0.039626 -0.442296 1.331817 3 6 0 1.251197 -0.286717 2.094863 4 6 0 2.396795 0.101839 1.398769 5 6 0 3.584638 0.276537 2.091434 6 6 0 3.663261 0.060130 3.460612 7 6 0 2.517063 -0.326864 4.146621 8 6 0 1.309663 -0.479112 3.474971 9 1 0 0.422392 -0.769957 4.024219 10 1 0 2.569322 -0.502609 5.214264 11 1 0 4.600771 0.192961 3.983148 12 35 0 5.153708 0.827049 1.136581 13 1 0 2.354531 0.250401 0.328077 14 6 0 -1.206209 0.416955 1.763565 15 1 0 -2.084221 0.173478 1.168232 16 1 0 -1.423191 0.271333 2.824886 17 1 0 -0.951408 1.473421 1.638876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210945 0.000000 3 C 2.365620 1.507537 0.000000 4 C 3.017730 2.497341 1.395678 0.000000 5 C 4.340592 3.772138 2.400461 1.386101 0.000000 6 C 5.026835 4.300647 2.793497 2.420098 1.388403 7 C 4.656623 3.804353 2.411170 2.783692 2.393241 8 C 3.457586 2.532794 1.394680 2.414534 2.767796 9 H 3.673609 2.751336 2.154728 3.398718 3.851052 10 H 5.546864 4.677995 3.393336 3.866927 3.374908 11 H 6.087903 5.382043 3.874965 3.397768 2.148975 12 Br 5.712890 5.349773 4.169937 2.862733 1.917495 13 H 2.892966 2.686877 2.151133 1.081775 2.150180 14 C 2.388083 1.511832 2.577549 3.635108 4.804105 15 H 2.526432 2.141567 3.492196 4.487514 5.744465 16 H 3.119827 2.157029 2.827845 4.081033 5.061258 17 H 3.083473 2.143736 2.856130 3.626203 4.713072 6 7 8 9 10 6 C 0.000000 7 C 1.390734 0.000000 8 C 2.414625 1.390003 0.000000 9 H 3.392628 2.144519 1.083288 0.000000 10 H 2.142119 1.083272 2.147658 2.469209 0.000000 11 H 1.081486 2.153782 3.397252 4.288094 2.475126 12 Br 2.865435 4.164583 4.685169 5.768382 5.007449 13 H 3.400258 3.865350 3.395126 4.293688 4.948534 14 C 5.169045 4.482743 3.171980 3.028474 5.196880 15 H 6.188812 5.503904 4.155161 3.915333 6.203461 16 H 5.130375 4.198860 2.907623 2.434925 4.716808 17 H 5.158613 4.643286 3.506576 3.551047 5.392925 11 12 13 14 15 11 H 0.000000 12 Br 2.968291 0.000000 13 H 4.290505 2.970117 0.000000 14 C 6.220750 6.403892 3.842816 0.000000 15 H 7.253498 7.267446 4.518218 1.088396 0.000000 16 H 6.134805 6.812840 4.528320 1.093018 1.786347 17 H 6.161321 6.159752 3.760745 1.093888 1.787350 16 17 16 H 0.000000 17 H 1.753344 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9406178 0.4633735 0.3942541 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0479004989 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000428 -0.001357 -0.000273 Rot= 1.000000 0.000216 -0.000004 0.000105 Ang= 0.03 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) = -2958.54370440 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001236319 0.002904265 -0.002682742 2 6 -0.001397308 -0.005592789 0.003498943 3 6 -0.000636733 0.006078523 -0.000224428 4 6 0.000790612 -0.003388779 -0.000617583 5 6 -0.000009279 0.000005523 0.000015710 6 6 0.000012485 0.000004205 -0.000014895 7 6 -0.000014901 -0.000004408 -0.000001297 8 6 0.000011681 0.000000690 0.000013183 9 1 0.000005313 -0.000003513 0.000002117 10 1 0.000000722 0.000001952 0.000000282 11 1 -0.000001419 -0.000001662 0.000001406 12 35 -0.000001973 -0.000002759 -0.000000553 13 1 -0.000007586 0.000004585 0.000002466 14 6 0.000006025 -0.000015762 -0.000002850 15 1 0.000002263 -0.000002224 0.000006570 16 1 -0.000002083 0.000007760 -0.000000982 17 1 0.000005864 0.000004392 0.000004651 ------------------------------------------------------------------- Cartesian Forces: Max 0.006078523 RMS 0.001485427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467732 RMS 0.000602203 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.87D-07 DEPred=-2.02D-07 R= 9.28D-01 Trust test= 9.28D-01 RLast= 1.51D-02 DXMaxT set to 5.12D-01 ITU= 0 1 0 Eigenvalues --- 0.00099 0.01308 0.01771 0.02056 0.02178 Eigenvalues --- 0.02205 0.02242 0.02315 0.02530 0.02789 Eigenvalues --- 0.03079 0.06539 0.06870 0.11978 0.13444 Eigenvalues --- 0.14562 0.15540 0.15911 0.16031 0.16164 Eigenvalues --- 0.17907 0.19654 0.21960 0.22789 0.23164 Eigenvalues --- 0.23924 0.24802 0.26703 0.31814 0.32338 Eigenvalues --- 0.34067 0.34158 0.34836 0.35287 0.35676 Eigenvalues --- 0.35797 0.36110 0.37109 0.42795 0.44798 Eigenvalues --- 0.46720 0.48188 0.48971 0.938861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.29087793D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78168 0.21832 Iteration 1 RMS(Cart)= 0.00054083 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28835 0.00002 0.00001 0.00001 0.00002 2.28837 R2 2.84883 -0.00001 -0.00003 0.00001 -0.00002 2.84881 R3 2.85695 -0.00001 -0.00001 -0.00003 -0.00004 2.85691 R4 2.63745 -0.00001 0.00001 -0.00001 0.00000 2.63745 R5 2.63556 0.00001 0.00000 0.00003 0.00003 2.63560 R6 2.61935 -0.00000 -0.00001 0.00002 0.00000 2.61935 R7 2.04426 -0.00000 0.00000 -0.00001 -0.00001 2.04425 R8 2.62370 -0.00000 -0.00000 -0.00003 -0.00003 2.62367 R9 3.62354 -0.00000 -0.00005 0.00005 -0.00000 3.62354 R10 2.62811 0.00001 -0.00002 0.00004 0.00002 2.62813 R11 2.04371 -0.00000 0.00000 -0.00000 -0.00000 2.04371 R12 2.62673 -0.00001 0.00001 -0.00003 -0.00002 2.62670 R13 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04709 R14 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04711 R15 2.05677 -0.00000 0.00000 -0.00002 -0.00001 2.05676 R16 2.06550 -0.00000 -0.00003 0.00000 -0.00002 2.06548 R17 2.06715 0.00001 0.00001 0.00003 0.00004 2.06718 A1 2.10441 -0.00003 0.00005 -0.00009 -0.00005 2.10436 A2 2.13273 0.00005 -0.00006 0.00016 0.00009 2.13282 A3 2.04599 -0.00000 0.00002 -0.00006 -0.00005 2.04594 A4 2.07044 0.00000 -0.00003 0.00005 0.00002 2.07045 A5 2.12060 0.00001 0.00005 -0.00003 0.00002 2.12063 A6 2.09155 0.00003 -0.00003 -0.00001 -0.00004 2.09151 A7 2.08204 -0.00002 0.00001 0.00001 0.00001 2.08206 A8 2.09417 0.00000 0.00003 -0.00008 -0.00005 2.09412 A9 2.10688 0.00001 -0.00004 0.00008 0.00004 2.10692 A10 2.11962 0.00000 0.00001 0.00000 0.00002 2.11964 A11 2.08127 -0.00000 -0.00000 -0.00002 -0.00002 2.08125 A12 2.08229 -0.00000 -0.00001 0.00001 0.00000 2.08230 A13 2.07504 0.00000 -0.00001 -0.00001 -0.00002 2.07502 A14 2.10182 0.00000 -0.00000 0.00004 0.00003 2.10186 A15 2.10632 -0.00000 0.00001 -0.00003 -0.00002 2.10631 A16 2.10369 0.00000 0.00000 0.00001 0.00001 2.10370 A17 2.08465 -0.00000 0.00000 -0.00001 -0.00001 2.08464 A18 2.09481 -0.00000 -0.00000 0.00000 0.00000 2.09482 A19 2.09377 -0.00001 0.00002 0.00000 0.00002 2.09378 A20 2.09951 0.00001 -0.00002 0.00004 0.00002 2.09953 A21 2.08963 -0.00000 -0.00000 -0.00004 -0.00004 2.08959 A22 1.91679 0.00000 -0.00005 0.00011 0.00006 1.91685 A23 1.93345 0.00001 0.00024 -0.00006 0.00018 1.93363 A24 1.91412 -0.00001 -0.00015 -0.00006 -0.00021 1.91391 A25 1.91896 -0.00000 0.00007 0.00000 0.00008 1.91904 A26 1.91942 0.00000 -0.00003 0.00000 -0.00003 1.91940 A27 1.86042 -0.00001 -0.00008 0.00000 -0.00008 1.86034 D1 1.04720 -0.00347 0.00000 0.00000 -0.00000 1.04720 D2 -2.13152 -0.00221 -0.00007 0.00017 0.00011 -2.13141 D3 -2.10646 -0.00187 0.00014 0.00004 0.00018 -2.10628 D4 0.99801 -0.00061 0.00007 0.00022 0.00029 0.99830 D5 0.03630 0.00081 0.00127 0.00006 0.00132 0.03762 D6 2.15943 0.00082 0.00148 0.00009 0.00158 2.16101 D7 -2.07492 0.00081 0.00143 0.00002 0.00145 -2.07347 D8 -3.09302 -0.00081 0.00112 0.00002 0.00114 -3.09188 D9 -0.96988 -0.00081 0.00134 0.00005 0.00139 -0.96849 D10 1.07895 -0.00081 0.00129 -0.00002 0.00127 1.08021 D11 3.11793 0.00065 -0.00015 0.00020 0.00004 3.11798 D12 -0.03799 0.00073 -0.00017 0.00034 0.00017 -0.03782 D13 0.01283 -0.00059 -0.00009 0.00002 -0.00007 0.01276 D14 3.14009 -0.00050 -0.00011 0.00017 0.00006 3.14015 D15 -3.14120 -0.00068 0.00007 -0.00010 -0.00003 -3.14123 D16 0.02564 -0.00076 0.00021 -0.00020 0.00000 0.02564 D17 -0.03717 0.00059 -0.00000 0.00008 0.00008 -0.03709 D18 3.12967 0.00052 0.00014 -0.00002 0.00012 3.12979 D19 0.01174 0.00023 0.00012 -0.00008 0.00004 0.01178 D20 -3.13121 0.00016 0.00007 -0.00016 -0.00009 -3.13130 D21 -3.11542 0.00015 0.00013 -0.00023 -0.00009 -3.11551 D22 0.02482 0.00007 0.00008 -0.00030 -0.00022 0.02460 D23 -0.01172 0.00012 -0.00005 0.00004 -0.00002 -0.01173 D24 3.13214 -0.00004 -0.00004 0.00001 -0.00003 3.13211 D25 3.13123 0.00020 -0.00000 0.00011 0.00011 3.13134 D26 -0.00810 0.00004 0.00001 0.00009 0.00010 -0.00800 D27 -0.01301 -0.00012 -0.00004 0.00007 0.00003 -0.01298 D28 3.13663 -0.00020 -0.00006 0.00009 0.00003 3.13667 D29 3.12632 0.00004 -0.00005 0.00009 0.00004 3.12636 D30 -0.00722 -0.00004 -0.00007 0.00012 0.00004 -0.00718 D31 0.03741 -0.00024 0.00006 -0.00013 -0.00006 0.03735 D32 -3.12928 -0.00016 -0.00007 -0.00002 -0.00010 -3.12938 D33 -3.11228 -0.00016 0.00009 -0.00015 -0.00007 -3.11234 D34 0.00421 -0.00008 -0.00005 -0.00005 -0.00010 0.00411 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002730 0.001800 NO RMS Displacement 0.000541 0.001200 YES Predicted change in Energy=-2.611783D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.125191 -1.236557 0.421707 2 6 0 -0.039654 -0.442337 1.331821 3 6 0 1.251143 -0.286715 2.094883 4 6 0 2.396733 0.101967 1.398843 5 6 0 3.584568 0.276654 2.091525 6 6 0 3.663234 0.060081 3.460659 7 6 0 2.517052 -0.327060 4.146632 8 6 0 1.309669 -0.479318 3.474978 9 1 0 0.422465 -0.770365 4.024221 10 1 0 2.569332 -0.502907 5.214257 11 1 0 4.600734 0.192876 3.983218 12 35 0 5.153629 0.827190 1.136671 13 1 0 2.354394 0.250737 0.328186 14 6 0 -1.206177 0.416993 1.763503 15 1 0 -2.084538 0.172749 1.169015 16 1 0 -1.422404 0.272647 2.825139 17 1 0 -0.951585 1.473365 1.637431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210954 0.000000 3 C 2.365589 1.507527 0.000000 4 C 3.017704 2.497346 1.395680 0.000000 5 C 4.340554 3.772145 2.400473 1.386101 0.000000 6 C 5.026794 4.300669 2.793527 2.420096 1.388388 7 C 4.656576 3.804365 2.411187 2.783681 2.393225 8 C 3.457557 2.532817 1.394698 2.414527 2.767780 9 H 3.673604 2.751394 2.154755 3.398721 3.851033 10 H 5.546822 4.678011 3.393355 3.866917 3.374889 11 H 6.087858 5.382063 3.874994 3.397776 2.148980 12 Br 5.712807 5.349763 4.169934 2.862719 1.917495 13 H 2.892945 2.686838 2.151101 1.081772 2.150201 14 C 2.388132 1.511811 2.577487 3.634993 4.804012 15 H 2.526589 2.141586 3.492149 4.487718 5.744614 16 H 3.120408 2.157127 2.827369 4.080350 5.060432 17 H 3.082952 2.143580 2.856424 3.626140 4.713280 6 7 8 9 10 6 C 0.000000 7 C 1.390744 0.000000 8 C 2.414628 1.389991 0.000000 9 H 3.392614 2.144481 1.083285 0.000000 10 H 2.142121 1.083273 2.147650 2.469162 0.000000 11 H 1.081485 2.153780 3.397244 4.288059 2.475109 12 Br 2.865423 4.164576 4.685155 5.768365 5.007440 13 H 3.400264 3.865337 3.395104 4.293678 4.948522 14 C 5.169031 4.482784 3.172066 3.028719 5.196960 15 H 6.188797 5.503694 4.154913 3.914936 6.203145 16 H 5.129599 4.198250 2.907226 2.434997 4.716283 17 H 5.159272 4.644251 3.507538 3.552338 5.394089 11 12 13 14 15 11 H 0.000000 12 Br 2.968312 0.000000 13 H 4.290530 2.970128 0.000000 14 C 6.220738 6.403773 3.842582 0.000000 15 H 7.253483 7.267764 4.518539 1.088389 0.000000 16 H 6.133980 6.811949 4.527632 1.093005 1.786379 17 H 6.162031 6.159703 3.760112 1.093907 1.787344 16 17 16 H 0.000000 17 H 1.753295 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9405531 0.4633837 0.3942625 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0498171868 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000028 0.000115 0.000019 Rot= 1.000000 -0.000026 0.000004 -0.000013 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) = -2958.54370443 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001222503 0.002914298 -0.002669506 2 6 -0.001380633 -0.005600404 0.003490629 3 6 -0.000619735 0.006069485 -0.000204846 4 6 0.000775823 -0.003378284 -0.000615096 5 6 -0.000003353 -0.000001132 0.000002960 6 6 0.000003350 0.000002350 -0.000003583 7 6 -0.000003547 -0.000001810 -0.000001427 8 6 0.000004288 0.000001529 0.000002800 9 1 -0.000000426 -0.000001260 0.000000488 10 1 0.000000247 -0.000000271 -0.000000288 11 1 0.000000078 -0.000000337 -0.000000449 12 35 -0.000000999 0.000000976 -0.000000579 13 1 -0.000000572 0.000001250 -0.000000506 14 6 0.000004391 -0.000006887 -0.000003471 15 1 -0.000001094 0.000000363 0.000000886 16 1 0.000000077 -0.000000009 0.000000708 17 1 -0.000000399 0.000000143 0.000001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.006069485 RMS 0.001483418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003465284 RMS 0.000601757 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.67D-08 DEPred=-2.61D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 3.41D-03 DXMaxT set to 5.12D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00100 0.01303 0.01772 0.02030 0.02175 Eigenvalues --- 0.02216 0.02244 0.02327 0.02529 0.02789 Eigenvalues --- 0.03075 0.06528 0.06808 0.12095 0.13501 Eigenvalues --- 0.14576 0.15471 0.15921 0.16032 0.16178 Eigenvalues --- 0.17901 0.19636 0.21976 0.22358 0.22953 Eigenvalues --- 0.24062 0.25022 0.26090 0.31568 0.32391 Eigenvalues --- 0.33902 0.34173 0.34809 0.35363 0.35687 Eigenvalues --- 0.35796 0.36100 0.36886 0.42801 0.44692 Eigenvalues --- 0.46696 0.48047 0.48992 0.925261000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.87776210D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05391 -0.04607 -0.00784 Iteration 1 RMS(Cart)= 0.00001941 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28837 0.00001 0.00000 0.00001 0.00001 2.28838 R2 2.84881 -0.00000 0.00000 -0.00002 -0.00002 2.84879 R3 2.85691 -0.00001 -0.00000 -0.00002 -0.00002 2.85689 R4 2.63745 -0.00001 -0.00000 -0.00000 -0.00000 2.63745 R5 2.63560 -0.00001 0.00000 0.00001 0.00001 2.63561 R6 2.61935 -0.00000 0.00000 -0.00000 -0.00000 2.61935 R7 2.04425 0.00000 -0.00000 0.00000 0.00000 2.04425 R8 2.62367 0.00001 -0.00000 -0.00001 -0.00001 2.62366 R9 3.62354 -0.00000 0.00000 -0.00000 -0.00000 3.62354 R10 2.62813 0.00001 0.00000 0.00000 0.00001 2.62813 R11 2.04371 -0.00000 -0.00000 -0.00000 -0.00000 2.04371 R12 2.62670 -0.00000 -0.00000 -0.00001 -0.00001 2.62669 R13 2.04709 -0.00000 0.00000 -0.00000 0.00000 2.04709 R14 2.04711 0.00000 -0.00000 0.00000 0.00000 2.04711 R15 2.05676 0.00000 -0.00000 0.00000 0.00000 2.05676 R16 2.06548 0.00000 -0.00000 0.00000 0.00000 2.06548 R17 2.06718 0.00000 0.00000 0.00000 0.00000 2.06719 A1 2.10436 -0.00001 -0.00000 -0.00001 -0.00001 2.10435 A2 2.13282 0.00002 0.00001 -0.00001 -0.00000 2.13282 A3 2.04594 0.00001 -0.00000 0.00002 0.00001 2.04595 A4 2.07045 0.00000 0.00000 0.00001 0.00001 2.07046 A5 2.12063 -0.00000 -0.00000 -0.00000 -0.00000 2.12063 A6 2.09151 0.00004 -0.00000 -0.00001 -0.00001 2.09151 A7 2.08206 -0.00002 0.00000 0.00000 0.00000 2.08206 A8 2.09412 0.00001 -0.00000 0.00000 0.00000 2.09412 A9 2.10692 0.00001 0.00000 -0.00001 -0.00000 2.10692 A10 2.11964 -0.00000 0.00000 0.00001 0.00001 2.11965 A11 2.08125 -0.00000 -0.00000 -0.00001 -0.00001 2.08124 A12 2.08230 0.00000 0.00000 0.00000 0.00000 2.08230 A13 2.07502 0.00001 -0.00000 -0.00001 -0.00001 2.07501 A14 2.10186 -0.00000 0.00000 0.00000 0.00001 2.10186 A15 2.10631 -0.00000 -0.00000 0.00000 0.00000 2.10631 A16 2.10370 0.00000 0.00000 0.00000 0.00000 2.10370 A17 2.08464 0.00000 -0.00000 0.00000 0.00000 2.08464 A18 2.09482 -0.00000 0.00000 -0.00000 -0.00000 2.09482 A19 2.09378 -0.00001 0.00000 0.00000 0.00001 2.09379 A20 2.09953 0.00001 0.00000 -0.00001 -0.00000 2.09953 A21 2.08959 0.00000 -0.00000 0.00000 -0.00000 2.08959 A22 1.91685 0.00000 0.00001 0.00001 0.00001 1.91686 A23 1.93363 0.00000 0.00000 0.00000 0.00000 1.93363 A24 1.91391 -0.00000 -0.00001 0.00000 -0.00000 1.91390 A25 1.91904 -0.00000 0.00000 -0.00000 0.00000 1.91904 A26 1.91940 -0.00000 -0.00000 -0.00000 -0.00000 1.91939 A27 1.86034 -0.00000 -0.00000 -0.00001 -0.00001 1.86033 D1 1.04720 -0.00347 -0.00000 0.00000 -0.00000 1.04720 D2 -2.13141 -0.00221 0.00001 -0.00001 0.00000 -2.13140 D3 -2.10628 -0.00187 0.00000 -0.00001 -0.00000 -2.10628 D4 0.99830 -0.00061 0.00001 -0.00001 0.00000 0.99830 D5 0.03762 0.00081 0.00003 -0.00000 0.00002 0.03764 D6 2.16101 0.00081 0.00003 0.00000 0.00003 2.16104 D7 -2.07347 0.00081 0.00003 -0.00001 0.00002 -2.07345 D8 -3.09188 -0.00081 0.00002 0.00000 0.00002 -3.09185 D9 -0.96849 -0.00081 0.00003 0.00001 0.00004 -0.96845 D10 1.08021 -0.00081 0.00002 -0.00000 0.00002 1.08024 D11 3.11798 0.00065 0.00001 0.00001 0.00002 3.11800 D12 -0.03782 0.00073 0.00002 0.00001 0.00002 -0.03780 D13 0.01276 -0.00059 -0.00000 0.00001 0.00001 0.01277 D14 3.14015 -0.00050 0.00001 0.00001 0.00002 3.14017 D15 -3.14123 -0.00068 -0.00000 -0.00002 -0.00002 -3.14125 D16 0.02564 -0.00076 -0.00001 0.00001 -0.00000 0.02564 D17 -0.03709 0.00059 0.00000 -0.00002 -0.00001 -0.03710 D18 3.12979 0.00052 0.00000 0.00000 0.00000 3.12979 D19 0.01178 0.00023 -0.00000 -0.00001 -0.00001 0.01177 D20 -3.13130 0.00016 -0.00001 -0.00000 -0.00001 -3.13131 D21 -3.11551 0.00015 -0.00001 -0.00000 -0.00001 -3.11552 D22 0.02460 0.00008 -0.00001 0.00000 -0.00001 0.02459 D23 -0.01173 0.00012 0.00000 0.00000 0.00000 -0.01173 D24 3.13211 -0.00004 -0.00000 -0.00001 -0.00001 3.13210 D25 3.13134 0.00020 0.00001 -0.00000 0.00000 3.13135 D26 -0.00800 0.00004 0.00001 -0.00001 -0.00001 -0.00801 D27 -0.01298 -0.00012 0.00000 -0.00000 0.00000 -0.01298 D28 3.13667 -0.00020 0.00000 0.00000 0.00000 3.13667 D29 3.12636 0.00004 0.00000 0.00001 0.00001 3.12637 D30 -0.00718 -0.00004 0.00001 0.00001 0.00002 -0.00716 D31 0.03735 -0.00024 -0.00001 0.00001 0.00001 0.03736 D32 -3.12938 -0.00016 -0.00000 -0.00001 -0.00001 -3.12940 D33 -3.11234 -0.00016 -0.00001 0.00001 0.00000 -3.11234 D34 0.00411 -0.00008 -0.00000 -0.00001 -0.00002 0.00409 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-1.009457D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.211 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5075 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3947 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3861 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3884 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R16 R(14,16) 1.093 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0939 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.571 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.2015 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.2238 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.6282 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.503 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.835 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2932 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.9841 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.7176 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4464 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2468 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3068 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8899 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4276 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6824 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5329 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4412 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0243 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.965 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.2943 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.725 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.8274 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.7887 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.6588 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9527 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9734 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5897 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 60.0 -DE/DX = -0.0035 ! ! D2 D(1,2,3,8) -122.1206 -DE/DX = -0.0022 ! ! D3 D(14,2,3,4) -120.681 -DE/DX = -0.0019 ! ! D4 D(14,2,3,8) 57.1985 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) 2.1556 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 123.8166 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -118.8012 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) -177.1515 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -55.4905 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 61.8917 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 178.6468 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -2.1669 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.7311 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) 179.9173 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -179.9795 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 1.4692 -DE/DX = -0.0008 ! ! D17 D(4,3,8,7) -2.1252 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 179.3235 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.6747 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.4103 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -178.5054 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.4096 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.6724 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4566 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.4127 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.4584 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.7435 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.7179 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.1272 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.4114 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 2.1399 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.3004 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.3242 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 0.2354 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01401784 RMS(Int)= 0.00899046 Iteration 2 RMS(Cart)= 0.00020192 RMS(Int)= 0.00898930 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00898930 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898930 Iteration 1 RMS(Cart)= 0.00807165 RMS(Int)= 0.00516564 Iteration 2 RMS(Cart)= 0.00464365 RMS(Int)= 0.00576216 Iteration 3 RMS(Cart)= 0.00266935 RMS(Int)= 0.00654589 Iteration 4 RMS(Cart)= 0.00153377 RMS(Int)= 0.00709487 Iteration 5 RMS(Cart)= 0.00088106 RMS(Int)= 0.00743511 Iteration 6 RMS(Cart)= 0.00050605 RMS(Int)= 0.00763754 Iteration 7 RMS(Cart)= 0.00029063 RMS(Int)= 0.00775591 Iteration 8 RMS(Cart)= 0.00016690 RMS(Int)= 0.00782455 Iteration 9 RMS(Cart)= 0.00009585 RMS(Int)= 0.00786419 Iteration 10 RMS(Cart)= 0.00005504 RMS(Int)= 0.00788701 Iteration 11 RMS(Cart)= 0.00003161 RMS(Int)= 0.00790014 Iteration 12 RMS(Cart)= 0.00001815 RMS(Int)= 0.00790769 Iteration 13 RMS(Cart)= 0.00001042 RMS(Int)= 0.00791203 Iteration 14 RMS(Cart)= 0.00000599 RMS(Int)= 0.00791452 Iteration 15 RMS(Cart)= 0.00000344 RMS(Int)= 0.00791595 Iteration 16 RMS(Cart)= 0.00000197 RMS(Int)= 0.00791677 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00791724 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00791752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.163241 -1.295390 0.469610 2 6 0 -0.042523 -0.454513 1.332905 3 6 0 1.252127 -0.313566 2.092276 4 6 0 2.390437 0.105432 1.401470 5 6 0 3.576302 0.289849 2.094944 6 6 0 3.659147 0.061624 3.461724 7 6 0 2.517815 -0.343238 4.145204 8 6 0 1.312232 -0.505527 3.472614 9 1 0 0.427701 -0.806043 4.021078 10 1 0 2.571770 -0.522931 5.212106 11 1 0 4.594887 0.203310 3.985110 12 35 0 5.135951 0.874301 1.144781 13 1 0 2.344614 0.267787 0.332923 14 6 0 -1.189725 0.436764 1.751508 15 1 0 -2.080721 0.184743 1.179435 16 1 0 -1.391353 0.333190 2.820832 17 1 0 -0.922016 1.484209 1.584169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211167 0.000000 3 C 2.366493 1.507524 0.000000 4 C 3.058093 2.497505 1.395895 0.000000 5 C 4.374800 3.772357 2.401231 1.386071 0.000000 6 C 5.040326 4.301236 2.794621 2.419957 1.388178 7 C 4.648080 3.804831 2.411920 2.783093 2.392647 8 C 3.437868 2.533045 1.394917 2.413593 2.767058 9 H 3.633400 2.751537 2.154643 3.397862 3.850281 10 H 5.528857 4.678399 3.393911 3.866351 3.374373 11 H 6.102837 5.382610 3.876084 3.397702 2.148890 12 Br 5.765834 5.349554 4.170476 2.862673 1.917524 13 H 2.958300 2.687025 2.151005 1.081781 2.149944 14 C 2.386900 1.511845 2.577161 3.612460 4.780643 15 H 2.524158 2.141600 3.491341 4.477369 5.731589 16 H 3.112680 2.157254 2.817280 4.045787 5.020596 17 H 3.089361 2.143661 2.866542 3.592596 4.682120 6 7 8 9 10 6 C 0.000000 7 C 1.390575 0.000000 8 C 2.414496 1.390016 0.000000 9 H 3.392340 2.144335 1.083291 0.000000 10 H 2.141946 1.083273 2.147691 2.468955 0.000000 11 H 1.081488 2.153735 3.397194 4.287835 2.475065 12 Br 2.865243 4.164082 4.684395 5.767518 5.007037 13 H 3.399985 3.864820 3.394331 4.293035 4.948057 14 C 5.155301 4.481521 3.179608 3.051489 5.200539 15 H 6.178194 5.497370 4.152983 3.917750 6.197492 16 H 5.098239 4.182476 2.904761 2.459146 4.707174 17 H 5.151312 4.661641 3.537956 3.606315 5.421907 11 12 13 14 15 11 H 0.000000 12 Br 2.968240 0.000000 13 H 4.290263 2.969602 0.000000 14 C 6.205257 6.369751 3.812150 0.000000 15 H 7.241263 7.249623 4.506336 1.088419 0.000000 16 H 6.099793 6.760742 4.489032 1.093085 1.786462 17 H 6.151539 6.104425 3.703534 1.093988 1.787461 16 17 16 H 0.000000 17 H 1.753412 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9384959 0.4619531 0.3947367 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.9044269522 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.01D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019131 -0.017892 0.017680 Rot= 0.999987 -0.001690 -0.000779 -0.004724 Ang= -0.58 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) = -2958.54271416 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002138418 0.004263708 -0.003913720 2 6 -0.003977619 -0.010802014 0.007251494 3 6 0.000283781 0.010419812 -0.000590550 4 6 0.000605104 -0.004336282 -0.000833704 5 6 0.000273154 -0.000093371 0.000083159 6 6 0.000142249 0.000250238 -0.000058368 7 6 -0.000156218 -0.000005205 -0.000170078 8 6 -0.000213330 -0.001210341 -0.000281432 9 1 -0.000046066 -0.000128027 0.000001910 10 1 -0.000057022 0.000003712 -0.000005418 11 1 0.000005629 -0.000051097 -0.000020252 12 35 -0.000007307 -0.000005868 -0.000023839 13 1 0.000208696 0.000063309 -0.000081255 14 6 0.000650042 0.001595988 -0.001330567 15 1 0.000059766 0.000044803 -0.000104439 16 1 0.000388752 -0.000205215 -0.000101108 17 1 -0.000298028 0.000195852 0.000178164 ------------------------------------------------------------------- Cartesian Forces: Max 0.010802014 RMS 0.002653310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004571027 RMS 0.000867738 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00100 0.01304 0.01772 0.02030 0.02175 Eigenvalues --- 0.02216 0.02244 0.02327 0.02530 0.02791 Eigenvalues --- 0.03084 0.06528 0.06808 0.12092 0.13499 Eigenvalues --- 0.14578 0.15470 0.15921 0.16032 0.16177 Eigenvalues --- 0.17900 0.19614 0.21971 0.22338 0.22950 Eigenvalues --- 0.24053 0.25012 0.26059 0.31564 0.32390 Eigenvalues --- 0.33898 0.34173 0.34808 0.35362 0.35687 Eigenvalues --- 0.35796 0.36099 0.36886 0.42796 0.44683 Eigenvalues --- 0.46694 0.48047 0.48989 0.925271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.30760076D-04 EMin= 9.98303340D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02805883 RMS(Int)= 0.00042368 Iteration 2 RMS(Cart)= 0.00071273 RMS(Int)= 0.00008245 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00008245 Iteration 1 RMS(Cart)= 0.00000571 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000408 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000464 Iteration 4 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000503 Iteration 5 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28877 -0.00038 0.00000 -0.00114 -0.00114 2.28763 R2 2.84881 0.00035 0.00000 0.00214 0.00214 2.85094 R3 2.85697 -0.00002 0.00000 -0.00130 -0.00130 2.85568 R4 2.63786 -0.00003 0.00000 -0.00159 -0.00157 2.63629 R5 2.63601 -0.00034 0.00000 -0.00085 -0.00083 2.63518 R6 2.61930 0.00018 0.00000 0.00093 0.00093 2.62022 R7 2.04427 0.00008 0.00000 0.00026 0.00026 2.04453 R8 2.62328 -0.00004 0.00000 -0.00032 -0.00034 2.62294 R9 3.62360 0.00000 0.00000 -0.00003 -0.00003 3.62357 R10 2.62781 0.00024 0.00000 0.00060 0.00058 2.62839 R11 2.04372 -0.00001 0.00000 -0.00008 -0.00008 2.04364 R12 2.62675 -0.00009 0.00000 -0.00026 -0.00026 2.62649 R13 2.04709 -0.00001 0.00000 0.00003 0.00003 2.04712 R14 2.04712 0.00007 0.00000 0.00059 0.00059 2.04771 R15 2.05681 -0.00000 0.00000 0.00015 0.00015 2.05696 R16 2.06563 -0.00015 0.00000 0.00026 0.00026 2.06589 R17 2.06734 0.00009 0.00000 0.00007 0.00007 2.06741 A1 2.10546 -0.00004 0.00000 0.00151 0.00121 2.10667 A2 2.13060 0.00050 0.00000 0.00466 0.00435 2.13495 A3 2.04549 -0.00028 0.00000 -0.00373 -0.00403 2.04146 A4 2.07042 0.00060 0.00000 0.00665 0.00641 2.07683 A5 2.12069 -0.00084 0.00000 -0.00682 -0.00708 2.11361 A6 2.08965 0.00036 0.00000 0.00272 0.00256 2.09220 A7 2.08291 -0.00012 0.00000 -0.00163 -0.00160 2.08131 A8 2.09363 0.00029 0.00000 0.00375 0.00373 2.09736 A9 2.10652 -0.00016 0.00000 -0.00209 -0.00211 2.10442 A10 2.11974 -0.00009 0.00000 0.00055 0.00055 2.12029 A11 2.08119 0.00000 0.00000 -0.00082 -0.00082 2.08037 A12 2.08225 0.00009 0.00000 0.00027 0.00027 2.08253 A13 2.07466 -0.00003 0.00000 -0.00015 -0.00019 2.07448 A14 2.10202 0.00001 0.00000 0.00009 0.00010 2.10212 A15 2.10648 0.00002 0.00000 0.00009 0.00010 2.10658 A16 2.10369 0.00013 0.00000 0.00020 0.00019 2.10387 A17 2.08460 -0.00001 0.00000 0.00014 0.00014 2.08475 A18 2.09485 -0.00012 0.00000 -0.00031 -0.00030 2.09454 A19 2.09453 -0.00021 0.00000 -0.00095 -0.00092 2.09361 A20 2.09901 0.00009 0.00000 -0.00064 -0.00066 2.09836 A21 2.08931 0.00012 0.00000 0.00167 0.00166 2.09097 A22 1.91680 -0.00004 0.00000 0.00277 0.00277 1.91957 A23 1.93368 -0.00072 0.00000 -0.00352 -0.00352 1.93016 A24 1.91390 0.00068 0.00000 -0.00060 -0.00060 1.91329 A25 1.91903 0.00030 0.00000 0.00246 0.00246 1.92149 A26 1.91944 -0.00018 0.00000 0.00002 0.00001 1.91945 A27 1.86032 -0.00004 0.00000 -0.00126 -0.00127 1.85906 D1 1.15191 -0.00457 0.00000 0.00000 0.00001 1.15192 D2 -2.06473 -0.00255 0.00000 0.03954 0.03952 -2.02521 D3 -2.04987 -0.00126 0.00000 0.04496 0.04494 -2.00493 D4 1.01667 0.00076 0.00000 0.08451 0.08445 1.10112 D5 0.01313 0.00174 0.00000 0.02655 0.02658 0.03971 D6 2.13651 0.00161 0.00000 0.02918 0.02920 2.16571 D7 -2.09797 0.00155 0.00000 0.02516 0.02519 -2.07278 D8 -3.06734 -0.00160 0.00000 -0.01899 -0.01901 -3.08635 D9 -0.94396 -0.00172 0.00000 -0.01636 -0.01639 -0.96035 D10 1.10474 -0.00179 0.00000 -0.02038 -0.02040 1.08434 D11 3.09835 0.00099 0.00000 0.02212 0.02228 3.12063 D12 -0.05989 0.00111 0.00000 0.02393 0.02407 -0.03582 D13 0.03044 -0.00093 0.00000 -0.01628 -0.01631 0.01413 D14 -3.12779 -0.00082 0.00000 -0.01446 -0.01452 3.14087 D15 -3.12066 -0.00106 0.00000 -0.02156 -0.02144 3.14109 D16 0.04851 -0.00116 0.00000 -0.02508 -0.02498 0.02353 D17 -0.05493 0.00099 0.00000 0.01857 0.01858 -0.03635 D18 3.11424 0.00089 0.00000 0.01505 0.01504 3.12927 D19 0.00478 0.00032 0.00000 0.00473 0.00475 0.00953 D20 -3.13606 0.00023 0.00000 0.00272 0.00271 -3.13335 D21 -3.12004 0.00019 0.00000 0.00285 0.00290 -3.11715 D22 0.02230 0.00011 0.00000 0.00083 0.00086 0.02316 D23 -0.01541 0.00026 0.00000 0.00467 0.00466 -0.01075 D24 3.13323 -0.00006 0.00000 -0.00068 -0.00069 3.13253 D25 3.12543 0.00035 0.00000 0.00669 0.00670 3.13213 D26 -0.00912 0.00003 0.00000 0.00133 0.00135 -0.00778 D27 -0.00937 -0.00022 0.00000 -0.00244 -0.00244 -0.01181 D28 -3.14049 -0.00036 0.00000 -0.00543 -0.00541 3.13729 D29 3.12517 0.00011 0.00000 0.00293 0.00292 3.12809 D30 -0.00595 -0.00004 0.00000 -0.00006 -0.00004 -0.00599 D31 0.04452 -0.00042 0.00000 -0.00923 -0.00920 0.03531 D32 -3.12450 -0.00031 0.00000 -0.00577 -0.00571 -3.13021 D33 -3.10761 -0.00027 0.00000 -0.00622 -0.00622 -3.11383 D34 0.00656 -0.00016 0.00000 -0.00276 -0.00273 0.00383 Item Value Threshold Converged? Maximum Force 0.001554 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.106124 0.001800 NO RMS Displacement 0.028210 0.001200 NO Predicted change in Energy=-1.686784D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.167660 -1.330516 0.507291 2 6 0 -0.052117 -0.475708 1.356653 3 6 0 1.246102 -0.304839 2.105966 4 6 0 2.378169 0.118831 1.409454 5 6 0 3.567963 0.301789 2.097547 6 6 0 3.660734 0.062174 3.461555 7 6 0 2.526506 -0.358530 4.147914 8 6 0 1.317846 -0.522290 3.481516 9 1 0 0.439164 -0.840394 4.030077 10 1 0 2.589120 -0.552179 5.211914 11 1 0 4.599438 0.202379 3.979922 12 35 0 5.119576 0.897290 1.141136 13 1 0 2.328065 0.288349 0.342074 14 6 0 -1.186959 0.448761 1.732275 15 1 0 -2.079667 0.191412 1.165116 16 1 0 -1.392829 0.388930 2.804267 17 1 0 -0.900047 1.484544 1.528011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210562 0.000000 3 C 2.367804 1.508654 0.000000 4 C 3.065248 2.502510 1.395064 0.000000 5 C 4.375867 3.776030 2.399814 1.386563 0.000000 6 C 5.032282 4.301766 2.793344 2.420600 1.387998 7 C 4.632216 3.801864 2.410782 2.783710 2.392625 8 C 3.421398 2.528638 1.394478 2.414283 2.767219 9 H 3.608112 2.742545 2.154106 3.398164 3.850796 10 H 5.508096 4.673865 3.392903 3.866971 3.374415 11 H 6.093779 5.383150 3.874770 3.398282 2.148757 12 Br 5.772325 5.355182 4.168910 2.862394 1.917511 13 H 2.979372 2.697854 2.152633 1.081917 2.149236 14 C 2.388594 1.511159 2.574362 3.594886 4.771195 15 H 2.530764 2.143057 3.491733 4.465117 5.725149 16 H 3.119877 2.154227 2.816539 4.029750 5.011636 17 H 3.082664 2.142647 2.853397 3.553298 4.656865 6 7 8 9 10 6 C 0.000000 7 C 1.390881 0.000000 8 C 2.414771 1.389879 0.000000 9 H 3.393576 2.145478 1.083601 0.000000 10 H 2.142322 1.083290 2.147396 2.470246 0.000000 11 H 1.081446 2.154039 3.397411 4.289262 2.475589 12 Br 2.865307 4.164349 4.684628 5.768169 5.007535 13 H 3.399753 3.865520 3.396141 4.294575 4.948735 14 C 5.161393 4.502983 3.205749 3.096141 5.231495 15 H 6.184055 5.515102 4.173508 3.951853 6.223108 16 H 5.106593 4.210139 2.938834 2.523895 4.747458 17 H 5.153877 4.690638 3.572480 3.668673 5.467510 11 12 13 14 15 11 H 0.000000 12 Br 2.968527 0.000000 13 H 4.289576 2.966790 0.000000 14 C 6.212488 6.350039 3.783356 0.000000 15 H 7.248013 7.233805 4.484963 1.088497 0.000000 16 H 6.109355 6.740612 4.462909 1.093220 1.788177 17 H 6.156310 6.060561 3.641158 1.094024 1.787564 16 17 16 H 0.000000 17 H 1.752722 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9315427 0.4621015 0.3955264 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.9313039079 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.020456 -0.019101 0.020277 Rot= 0.999995 0.000074 -0.001335 -0.002766 Ang= 0.35 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 Symmetry not 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) = -2958.54288314 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001292057 0.002583851 -0.002525802 2 6 -0.001475982 -0.005095032 0.003209885 3 6 -0.000534226 0.005581597 -0.000050530 4 6 0.000759949 -0.003144000 -0.000678268 5 6 0.000042020 0.000039606 -0.000052770 6 6 -0.000045021 -0.000054172 0.000042674 7 6 0.000050465 0.000046127 0.000043982 8 6 -0.000085399 -0.000101565 -0.000041198 9 1 0.000076718 0.000006177 -0.000005865 10 1 0.000010465 0.000007048 0.000000143 11 1 -0.000001485 0.000009005 0.000007761 12 35 0.000023697 0.000001897 -0.000003999 13 1 -0.000032689 0.000002901 0.000015405 14 6 -0.000070333 0.000142373 0.000056911 15 1 0.000020464 -0.000022996 0.000014343 16 1 -0.000043411 0.000000576 -0.000031545 17 1 0.000012710 -0.000003391 -0.000001126 ------------------------------------------------------------------- Cartesian Forces: Max 0.005581597 RMS 0.001369204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003201078 RMS 0.000557670 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.69D-04 DEPred=-1.69D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-01 DXNew= 8.6127D-01 3.9888D-01 Trust test= 1.00D+00 RLast= 1.33D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.01306 0.01766 0.02023 0.02175 Eigenvalues --- 0.02216 0.02243 0.02317 0.02529 0.02781 Eigenvalues --- 0.03078 0.06515 0.06822 0.12109 0.13499 Eigenvalues --- 0.14599 0.15478 0.15940 0.16038 0.16204 Eigenvalues --- 0.17901 0.19670 0.21990 0.22334 0.22952 Eigenvalues --- 0.24057 0.25020 0.26091 0.31576 0.32397 Eigenvalues --- 0.33904 0.34171 0.34809 0.35363 0.35687 Eigenvalues --- 0.35796 0.36100 0.36899 0.42802 0.44705 Eigenvalues --- 0.46697 0.48047 0.49012 0.925041000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.49778528D-07 EMin= 9.99596137D-04 Quartic linear search produced a step of 0.02184. Iteration 1 RMS(Cart)= 0.00173451 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28763 -0.00018 -0.00002 -0.00022 -0.00025 2.28738 R2 2.85094 0.00014 0.00005 0.00048 0.00053 2.85147 R3 2.85568 0.00014 -0.00003 0.00043 0.00040 2.85608 R4 2.63629 0.00000 -0.00003 0.00010 0.00007 2.63636 R5 2.63518 -0.00000 -0.00002 -0.00012 -0.00014 2.63505 R6 2.62022 0.00004 0.00002 0.00002 0.00004 2.62027 R7 2.04453 -0.00001 0.00001 -0.00004 -0.00004 2.04449 R8 2.62294 0.00006 -0.00001 0.00015 0.00015 2.62308 R9 3.62357 0.00002 -0.00000 0.00012 0.00012 3.62369 R10 2.62839 -0.00002 0.00001 -0.00008 -0.00007 2.62831 R11 2.04364 0.00000 -0.00000 0.00002 0.00001 2.04365 R12 2.62649 0.00005 -0.00001 0.00018 0.00018 2.62667 R13 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R14 2.04771 -0.00007 0.00001 -0.00016 -0.00014 2.04757 R15 2.05696 -0.00002 0.00000 -0.00004 -0.00004 2.05693 R16 2.06589 -0.00002 0.00001 0.00000 0.00001 2.06589 R17 2.06741 0.00000 0.00000 -0.00006 -0.00006 2.06735 A1 2.10667 -0.00012 0.00003 -0.00033 -0.00031 2.10635 A2 2.13495 0.00008 0.00010 0.00026 0.00035 2.13530 A3 2.04146 0.00006 -0.00009 0.00007 -0.00003 2.04144 A4 2.07683 -0.00012 0.00014 -0.00066 -0.00053 2.07630 A5 2.11361 0.00010 -0.00015 0.00056 0.00040 2.11401 A6 2.09220 0.00005 0.00006 0.00011 0.00016 2.09236 A7 2.08131 -0.00000 -0.00003 0.00007 0.00004 2.08135 A8 2.09736 -0.00003 0.00008 -0.00042 -0.00034 2.09702 A9 2.10442 0.00003 -0.00005 0.00035 0.00031 2.10472 A10 2.12029 -0.00004 0.00001 -0.00021 -0.00020 2.12009 A11 2.08037 0.00004 -0.00002 0.00018 0.00016 2.08053 A12 2.08253 0.00000 0.00001 0.00003 0.00004 2.08256 A13 2.07448 0.00003 -0.00000 0.00015 0.00015 2.07462 A14 2.10212 -0.00001 0.00000 -0.00001 -0.00001 2.10211 A15 2.10658 -0.00002 0.00000 -0.00014 -0.00014 2.10645 A16 2.10387 0.00000 0.00000 0.00002 0.00002 2.10389 A17 2.08475 -0.00001 0.00000 -0.00010 -0.00009 2.08465 A18 2.09454 0.00001 -0.00001 0.00008 0.00008 2.09462 A19 2.09361 -0.00003 -0.00002 -0.00011 -0.00013 2.09349 A20 2.09836 0.00005 -0.00001 0.00034 0.00032 2.09868 A21 2.09097 -0.00003 0.00004 -0.00022 -0.00018 2.09078 A22 1.91957 -0.00004 0.00006 -0.00035 -0.00029 1.91928 A23 1.93016 0.00006 -0.00008 0.00006 -0.00002 1.93014 A24 1.91329 -0.00001 -0.00001 0.00019 0.00018 1.91347 A25 1.92149 -0.00002 0.00005 -0.00047 -0.00041 1.92108 A26 1.91945 0.00002 0.00000 0.00033 0.00033 1.91978 A27 1.85906 0.00000 -0.00003 0.00026 0.00023 1.85929 D1 1.15192 -0.00320 0.00000 0.00000 -0.00000 1.15192 D2 -2.02521 -0.00202 0.00086 0.00034 0.00120 -2.02401 D3 -2.00493 -0.00170 0.00098 -0.00008 0.00090 -2.00403 D4 1.10112 -0.00052 0.00184 0.00026 0.00210 1.10322 D5 0.03971 0.00076 0.00058 -0.00371 -0.00313 0.03658 D6 2.16571 0.00074 0.00064 -0.00449 -0.00386 2.16185 D7 -2.07278 0.00077 0.00055 -0.00402 -0.00347 -2.07626 D8 -3.08635 -0.00077 -0.00042 -0.00363 -0.00404 -3.09040 D9 -0.96035 -0.00079 -0.00036 -0.00441 -0.00477 -0.96512 D10 1.08434 -0.00076 -0.00045 -0.00394 -0.00439 1.07995 D11 3.12063 0.00061 0.00049 -0.00015 0.00034 3.12097 D12 -0.03582 0.00069 0.00053 0.00019 0.00072 -0.03509 D13 0.01413 -0.00056 -0.00036 -0.00049 -0.00085 0.01328 D14 3.14087 -0.00047 -0.00032 -0.00015 -0.00047 3.14040 D15 3.14109 -0.00062 -0.00047 0.00048 0.00001 3.14110 D16 0.02353 -0.00070 -0.00055 -0.00007 -0.00061 0.02292 D17 -0.03635 0.00057 0.00041 0.00081 0.00121 -0.03514 D18 3.12927 0.00049 0.00033 0.00026 0.00059 3.12986 D19 0.00953 0.00022 0.00010 0.00016 0.00026 0.00979 D20 -3.13335 0.00015 0.00006 0.00003 0.00008 -3.13326 D21 -3.11715 0.00013 0.00006 -0.00018 -0.00012 -3.11726 D22 0.02316 0.00006 0.00002 -0.00031 -0.00029 0.02287 D23 -0.01075 0.00011 0.00010 -0.00013 -0.00003 -0.01077 D24 3.13253 -0.00003 -0.00002 0.00028 0.00026 3.13279 D25 3.13213 0.00018 0.00015 0.00001 0.00015 3.13228 D26 -0.00778 0.00004 0.00003 0.00041 0.00044 -0.00734 D27 -0.01181 -0.00010 -0.00005 0.00044 0.00039 -0.01142 D28 3.13729 -0.00018 -0.00012 0.00015 0.00003 3.13733 D29 3.12809 0.00004 0.00006 0.00004 0.00010 3.12819 D30 -0.00599 -0.00004 -0.00000 -0.00025 -0.00025 -0.00625 D31 0.03531 -0.00024 -0.00020 -0.00078 -0.00098 0.03433 D32 -3.13021 -0.00016 -0.00012 -0.00023 -0.00036 -3.13056 D33 -3.11383 -0.00016 -0.00014 -0.00049 -0.00063 -3.11446 D34 0.00383 -0.00008 -0.00006 0.00006 -0.00000 0.00383 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.007305 0.001800 NO RMS Displacement 0.001735 0.001200 NO Predicted change in Energy=-4.629616D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.167338 -1.331370 0.508388 2 6 0 -0.052414 -0.476161 1.357242 3 6 0 1.245880 -0.304804 2.106878 4 6 0 2.377683 0.118706 1.409764 5 6 0 3.567793 0.301913 2.097291 6 6 0 3.660988 0.062331 3.461354 7 6 0 2.527140 -0.358464 4.148206 8 6 0 1.318232 -0.522880 3.482224 9 1 0 0.440080 -0.841362 4.031264 10 1 0 2.590326 -0.551984 5.212195 11 1 0 4.599774 0.202904 3.979488 12 35 0 5.119146 0.897326 1.140279 13 1 0 2.326699 0.288153 0.342436 14 6 0 -1.187181 0.449312 1.731473 15 1 0 -2.078498 0.194000 1.161250 16 1 0 -1.396564 0.387251 2.802663 17 1 0 -0.898340 1.485131 1.530291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210431 0.000000 3 C 2.367740 1.508935 0.000000 4 C 3.064691 2.502398 1.395101 0.000000 5 C 4.375321 3.776106 2.399892 1.386586 0.000000 6 C 5.031748 4.301932 2.793232 2.420552 1.388075 7 C 4.631958 3.802293 2.410711 2.783720 2.392762 8 C 3.421151 2.529111 1.394406 2.414365 2.767463 9 H 3.608285 2.743413 2.154175 3.398279 3.850963 10 H 5.507990 4.674450 3.392879 3.866979 3.374494 11 H 6.093266 5.383323 3.874667 3.398273 2.148825 12 Br 5.771767 5.355238 4.169128 2.862602 1.917573 13 H 2.978358 2.697070 2.152446 1.081897 2.149423 14 C 2.388901 1.511372 2.574763 3.594587 4.771303 15 H 2.530912 2.143022 3.492063 4.463740 5.724371 16 H 3.119030 2.154405 2.818788 4.032024 5.014945 17 H 3.084044 2.142943 2.852017 3.551616 4.654873 6 7 8 9 10 6 C 0.000000 7 C 1.390844 0.000000 8 C 2.414832 1.389972 0.000000 9 H 3.393480 2.145387 1.083525 0.000000 10 H 2.142229 1.083289 2.147526 2.470201 0.000000 11 H 1.081454 2.153930 3.397434 4.289083 2.475340 12 Br 2.865455 4.164509 4.684938 5.768405 5.007588 13 H 3.399849 3.865511 3.396034 4.294483 4.948725 14 C 5.162072 4.504363 3.207395 3.098848 5.233314 15 H 6.184620 5.517158 4.175957 3.956285 6.226120 16 H 5.110605 4.214502 2.942832 2.528282 4.752189 17 H 5.151781 4.688949 3.571463 3.668625 5.465990 11 12 13 14 15 11 H 0.000000 12 Br 2.968682 0.000000 13 H 4.289788 2.967390 0.000000 14 C 6.213143 6.349803 3.781898 0.000000 15 H 7.248577 7.231956 4.481638 1.088479 0.000000 16 H 6.113508 6.743751 4.463768 1.093224 1.787909 17 H 6.154018 6.058694 3.639318 1.093995 1.787732 16 17 16 H 0.000000 17 H 1.752854 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9307849 0.4621226 0.3955358 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.9086124773 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000785 -0.001105 0.000609 Rot= 1.000000 0.000091 -0.000080 -0.000034 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) = -2958.54288366 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001204621 0.002477176 -0.002605117 2 6 -0.001348213 -0.004857621 0.003372606 3 6 -0.000601637 0.005449677 -0.000141974 4 6 0.000748725 -0.003083089 -0.000626773 5 6 0.000006691 0.000000187 -0.000025159 6 6 -0.000015084 -0.000000806 0.000015037 7 6 0.000018216 -0.000001327 -0.000001728 8 6 -0.000005694 0.000001580 0.000006936 9 1 0.000016519 -0.000002846 -0.000003763 10 1 0.000001200 -0.000000577 -0.000000843 11 1 0.000001975 0.000004558 -0.000002655 12 35 -0.000008465 -0.000007490 0.000010000 13 1 0.000005341 0.000009487 -0.000000003 14 6 -0.000022217 0.000028768 0.000012790 15 1 0.000000539 -0.000010968 0.000003700 16 1 -0.000009081 -0.000000284 -0.000012366 17 1 0.000006563 -0.000006426 -0.000000687 ------------------------------------------------------------------- Cartesian Forces: Max 0.005449677 RMS 0.001340960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003168224 RMS 0.000550369 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.21D-07 DEPred=-4.63D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.05D-02 DXMaxT set to 5.12D-01 ITU= 0 1 0 Eigenvalues --- 0.00103 0.01312 0.01710 0.02026 0.02176 Eigenvalues --- 0.02219 0.02259 0.02340 0.02522 0.02794 Eigenvalues --- 0.03068 0.06501 0.06773 0.12104 0.13536 Eigenvalues --- 0.14448 0.15456 0.15586 0.16037 0.16057 Eigenvalues --- 0.17928 0.19138 0.21806 0.22330 0.23041 Eigenvalues --- 0.24190 0.24933 0.25765 0.30924 0.32261 Eigenvalues --- 0.33703 0.34169 0.34753 0.35413 0.35698 Eigenvalues --- 0.35797 0.36100 0.36381 0.42790 0.44625 Eigenvalues --- 0.46706 0.48164 0.48791 0.915741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.05178646D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96036 0.03964 Iteration 1 RMS(Cart)= 0.00034643 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28738 -0.00004 0.00001 -0.00007 -0.00006 2.28733 R2 2.85147 0.00003 -0.00002 0.00013 0.00011 2.85159 R3 2.85608 0.00003 -0.00002 0.00011 0.00009 2.85617 R4 2.63636 -0.00001 -0.00000 0.00001 0.00001 2.63636 R5 2.63505 0.00000 0.00001 -0.00002 -0.00001 2.63503 R6 2.62027 -0.00000 -0.00000 -0.00002 -0.00002 2.62025 R7 2.04449 0.00000 0.00000 -0.00000 0.00000 2.04449 R8 2.62308 0.00001 -0.00001 0.00003 0.00002 2.62311 R9 3.62369 -0.00001 -0.00000 -0.00007 -0.00008 3.62361 R10 2.62831 -0.00001 0.00000 -0.00004 -0.00004 2.62828 R11 2.04365 0.00000 -0.00000 0.00000 0.00000 2.04366 R12 2.62667 0.00001 -0.00001 0.00004 0.00003 2.62670 R13 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R14 2.04757 -0.00001 0.00001 -0.00004 -0.00003 2.04753 R15 2.05693 0.00000 0.00000 0.00000 0.00000 2.05693 R16 2.06589 -0.00001 -0.00000 -0.00004 -0.00004 2.06586 R17 2.06735 -0.00000 0.00000 -0.00001 -0.00001 2.06734 A1 2.10635 -0.00004 0.00001 -0.00009 -0.00008 2.10628 A2 2.13530 0.00002 -0.00001 0.00000 -0.00001 2.13529 A3 2.04144 0.00004 0.00000 0.00009 0.00009 2.04153 A4 2.07630 -0.00004 0.00002 -0.00024 -0.00022 2.07608 A5 2.11401 0.00004 -0.00002 0.00022 0.00021 2.11422 A6 2.09236 0.00003 -0.00001 0.00002 0.00002 2.09238 A7 2.08135 -0.00001 -0.00000 0.00001 0.00000 2.08135 A8 2.09702 0.00002 0.00001 0.00001 0.00002 2.09704 A9 2.10472 -0.00000 -0.00001 -0.00001 -0.00003 2.10470 A10 2.12009 -0.00000 0.00001 -0.00003 -0.00002 2.12007 A11 2.08053 0.00001 -0.00001 0.00005 0.00005 2.08058 A12 2.08256 -0.00001 -0.00000 -0.00002 -0.00003 2.08254 A13 2.07462 0.00001 -0.00001 0.00003 0.00002 2.07465 A14 2.10211 -0.00001 0.00000 -0.00003 -0.00003 2.10208 A15 2.10645 -0.00000 0.00001 0.00000 0.00001 2.10646 A16 2.10389 -0.00000 -0.00000 0.00000 0.00000 2.10389 A17 2.08465 0.00000 0.00000 -0.00001 -0.00001 2.08464 A18 2.09462 0.00000 -0.00000 0.00001 0.00001 2.09463 A19 2.09349 -0.00001 0.00001 -0.00003 -0.00002 2.09347 A20 2.09868 0.00002 -0.00001 0.00007 0.00005 2.09873 A21 2.09078 -0.00000 0.00001 -0.00004 -0.00004 2.09075 A22 1.91928 -0.00001 0.00001 -0.00013 -0.00012 1.91916 A23 1.93014 0.00002 0.00000 0.00015 0.00015 1.93029 A24 1.91347 -0.00001 -0.00001 -0.00011 -0.00012 1.91335 A25 1.92108 -0.00001 0.00002 -0.00006 -0.00004 1.92103 A26 1.91978 0.00001 -0.00001 0.00009 0.00008 1.91986 A27 1.85929 0.00000 -0.00001 0.00007 0.00006 1.85935 D1 1.15192 -0.00317 0.00000 0.00000 -0.00000 1.15192 D2 -2.02401 -0.00202 -0.00005 0.00026 0.00022 -2.02379 D3 -2.00403 -0.00171 -0.00004 0.00027 0.00023 -2.00380 D4 1.10322 -0.00055 -0.00008 0.00053 0.00045 1.10368 D5 0.03658 0.00075 0.00012 0.00030 0.00043 0.03701 D6 2.16185 0.00074 0.00015 0.00024 0.00039 2.16224 D7 -2.07626 0.00075 0.00014 0.00034 0.00048 -2.07578 D8 -3.09040 -0.00074 0.00016 0.00003 0.00019 -3.09021 D9 -0.96512 -0.00075 0.00019 -0.00004 0.00015 -0.96497 D10 1.07995 -0.00074 0.00017 0.00007 0.00024 1.08019 D11 3.12097 0.00060 -0.00001 0.00019 0.00018 3.12115 D12 -0.03509 0.00068 -0.00003 0.00023 0.00020 -0.03489 D13 0.01328 -0.00054 0.00003 -0.00007 -0.00004 0.01324 D14 3.14040 -0.00046 0.00002 -0.00004 -0.00002 3.14038 D15 3.14110 -0.00062 -0.00000 -0.00008 -0.00008 3.14103 D16 0.02292 -0.00069 0.00002 0.00000 0.00003 0.02295 D17 -0.03514 0.00054 -0.00005 0.00019 0.00014 -0.03500 D18 3.12986 0.00047 -0.00002 0.00027 0.00024 3.13011 D19 0.00979 0.00021 -0.00001 -0.00013 -0.00014 0.00965 D20 -3.13326 0.00014 -0.00000 -0.00015 -0.00015 -3.13342 D21 -3.11726 0.00013 0.00000 -0.00016 -0.00016 -3.11742 D22 0.02287 0.00007 0.00001 -0.00018 -0.00017 0.02270 D23 -0.01077 0.00011 0.00000 0.00021 0.00021 -0.01056 D24 3.13279 -0.00003 -0.00001 0.00015 0.00014 3.13294 D25 3.13228 0.00018 -0.00001 0.00023 0.00023 3.13250 D26 -0.00734 0.00004 -0.00002 0.00018 0.00016 -0.00718 D27 -0.01142 -0.00011 -0.00002 -0.00009 -0.00011 -0.01153 D28 3.13733 -0.00018 -0.00000 -0.00012 -0.00013 3.13720 D29 3.12819 0.00004 -0.00000 -0.00004 -0.00004 3.12815 D30 -0.00625 -0.00004 0.00001 -0.00007 -0.00006 -0.00631 D31 0.03433 -0.00022 0.00004 -0.00010 -0.00006 0.03427 D32 -3.13056 -0.00015 0.00001 -0.00018 -0.00017 -3.13073 D33 -3.11446 -0.00014 0.00002 -0.00007 -0.00005 -3.11451 D34 0.00383 -0.00008 0.00000 -0.00015 -0.00015 0.00368 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-4.344717D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2104 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5089 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5114 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3944 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3881 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9176 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3908 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0932 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6852 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.3437 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.9657 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.9633 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.124 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8835 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2525 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.1505 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.5918 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4722 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2058 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.322 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8672 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4421 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6906 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5441 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4417 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.013 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.948 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.2455 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.793 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.9667 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.5889 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.6339 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0696 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9956 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5295 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 66.0001 -DE/DX = -0.0032 ! ! D2 D(1,2,3,8) -115.9671 -DE/DX = -0.002 ! ! D3 D(14,2,3,4) -114.8226 -DE/DX = -0.0017 ! ! D4 D(14,2,3,8) 63.2101 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) 2.0959 -DE/DX = 0.0007 ! ! D6 D(1,2,14,16) 123.8651 -DE/DX = 0.0007 ! ! D7 D(1,2,14,17) -118.9607 -DE/DX = 0.0007 ! ! D8 D(3,2,14,15) -177.0666 -DE/DX = -0.0007 ! ! D9 D(3,2,14,16) -55.2974 -DE/DX = -0.0007 ! ! D10 D(3,2,14,17) 61.8767 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 178.8185 -DE/DX = 0.0006 ! ! D12 D(2,3,4,13) -2.0108 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.7608 -DE/DX = -0.0005 ! ! D14 D(8,3,4,13) 179.9316 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) 179.972 -DE/DX = -0.0006 ! ! D16 D(2,3,8,9) 1.3132 -DE/DX = -0.0007 ! ! D17 D(4,3,8,7) -2.0132 -DE/DX = 0.0005 ! ! D18 D(4,3,8,9) 179.328 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.5609 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.5227 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -178.606 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.3104 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.6173 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4959 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.4664 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.4204 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.6545 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.7555 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.232 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.3579 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.967 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.3681 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.4454 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.2196 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01403457 RMS(Int)= 0.00899123 Iteration 2 RMS(Cart)= 0.00020022 RMS(Int)= 0.00899005 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00899005 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899005 Iteration 1 RMS(Cart)= 0.00808327 RMS(Int)= 0.00516718 Iteration 2 RMS(Cart)= 0.00465129 RMS(Int)= 0.00576382 Iteration 3 RMS(Cart)= 0.00267426 RMS(Int)= 0.00654791 Iteration 4 RMS(Cart)= 0.00153687 RMS(Int)= 0.00709727 Iteration 5 RMS(Cart)= 0.00088300 RMS(Int)= 0.00743781 Iteration 6 RMS(Cart)= 0.00050725 RMS(Int)= 0.00764046 Iteration 7 RMS(Cart)= 0.00029137 RMS(Int)= 0.00775898 Iteration 8 RMS(Cart)= 0.00016736 RMS(Int)= 0.00782772 Iteration 9 RMS(Cart)= 0.00009613 RMS(Int)= 0.00786741 Iteration 10 RMS(Cart)= 0.00005521 RMS(Int)= 0.00789028 Iteration 11 RMS(Cart)= 0.00003171 RMS(Int)= 0.00790344 Iteration 12 RMS(Cart)= 0.00001821 RMS(Int)= 0.00791100 Iteration 13 RMS(Cart)= 0.00001046 RMS(Int)= 0.00791535 Iteration 14 RMS(Cart)= 0.00000601 RMS(Int)= 0.00791785 Iteration 15 RMS(Cart)= 0.00000345 RMS(Int)= 0.00791928 Iteration 16 RMS(Cart)= 0.00000198 RMS(Int)= 0.00792011 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00792058 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00792085 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.207565 -1.385184 0.560319 2 6 0 -0.055579 -0.487971 1.358748 3 6 0 1.246918 -0.331144 2.104397 4 6 0 2.370703 0.122359 1.412781 5 6 0 3.558917 0.315051 2.100926 6 6 0 3.656789 0.063951 3.462404 7 6 0 2.528300 -0.374444 4.146700 8 6 0 1.321178 -0.548771 3.479910 9 1 0 0.446107 -0.876860 4.028183 10 1 0 2.593543 -0.571877 5.209846 11 1 0 4.593804 0.213353 3.981284 12 35 0 5.100153 0.943800 1.148924 13 1 0 2.315644 0.305464 0.347905 14 6 0 -1.169922 0.467789 1.718322 15 1 0 -2.074377 0.206305 1.172019 16 1 0 -1.362360 0.446927 2.794337 17 1 0 -0.868848 1.491251 1.475684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210611 0.000000 3 C 2.368691 1.509002 0.000000 4 C 3.105937 2.502453 1.395310 0.000000 5 C 4.410290 3.776275 2.400608 1.386552 0.000000 6 C 5.045327 4.302518 2.794237 2.420409 1.387894 7 C 4.622627 3.802894 2.411393 2.783157 2.392230 8 C 3.400097 2.529524 1.394601 2.413492 2.766814 9 H 3.565356 2.743867 2.154079 3.397475 3.850267 10 H 5.488695 4.675023 3.393400 3.866435 3.374014 11 H 6.108311 5.383894 3.875671 3.398186 2.148739 12 Br 5.826018 5.354957 4.169631 2.862565 1.917562 13 H 3.044666 2.697043 2.152372 1.081905 2.149163 14 C 2.387595 1.511466 2.574580 3.570532 4.746749 15 H 2.528241 2.142995 3.491301 4.452387 5.710402 16 H 3.111434 2.154675 2.808869 3.993721 4.971637 17 H 3.090156 2.142988 2.862319 3.517458 4.623794 6 7 8 9 10 6 C 0.000000 7 C 1.390661 0.000000 8 C 2.414707 1.390015 0.000000 9 H 3.393186 2.145227 1.083511 0.000000 10 H 2.142037 1.083289 2.147585 2.469985 0.000000 11 H 1.081459 2.153874 3.397394 4.288841 2.475276 12 Br 2.865244 4.163996 4.684220 5.767589 5.007141 13 H 3.399574 3.865015 3.395311 4.293891 4.948275 14 C 5.148013 4.503690 3.215924 3.123313 5.237872 15 H 6.173523 5.510955 4.174482 3.960272 6.220859 16 H 5.077878 4.200093 2.943265 2.558387 4.745715 17 H 5.144476 4.706991 3.602059 3.721869 5.494416 11 12 13 14 15 11 H 0.000000 12 Br 2.968537 0.000000 13 H 4.289515 2.966916 0.000000 14 C 6.197279 6.313844 3.748808 0.000000 15 H 7.235789 7.212372 4.467804 1.088513 0.000000 16 H 6.077770 6.687177 4.419588 1.093286 1.787954 17 H 6.144235 6.002953 3.580358 1.094072 1.787903 16 17 16 H 0.000000 17 H 1.753001 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9301234 0.4607635 0.3959147 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7881142663 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.020878 -0.014616 0.019347 Rot= 0.999988 -0.001834 -0.000879 -0.004564 Ang= -0.57 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) = -2958.54198069 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002074390 0.003589744 -0.003896459 2 6 -0.003942767 -0.009587480 0.007451298 3 6 0.000217513 0.009618087 -0.000673848 4 6 0.000667716 -0.003932196 -0.000782768 5 6 0.000258964 -0.000103512 0.000043889 6 6 0.000123494 0.000241174 -0.000036615 7 6 -0.000151263 0.000039596 -0.000163548 8 6 -0.000186156 -0.001300848 -0.000303815 9 1 -0.000026959 -0.000133163 -0.000013264 10 1 -0.000060453 0.000010893 -0.000004193 11 1 0.000009502 -0.000052104 -0.000022342 12 35 0.000001895 -0.000009019 -0.000021482 13 1 0.000184454 0.000072696 -0.000074875 14 6 0.000698863 0.001530453 -0.001449893 15 1 0.000073252 0.000034307 -0.000108540 16 1 0.000363452 -0.000240347 -0.000103416 17 1 -0.000305897 0.000221719 0.000159872 ------------------------------------------------------------------- Cartesian Forces: Max 0.009618087 RMS 0.002474595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004163273 RMS 0.000806389 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00103 0.01313 0.01710 0.02026 0.02176 Eigenvalues --- 0.02220 0.02259 0.02341 0.02523 0.02797 Eigenvalues --- 0.03076 0.06501 0.06773 0.12102 0.13534 Eigenvalues --- 0.14451 0.15456 0.15584 0.16037 0.16057 Eigenvalues --- 0.17928 0.19118 0.21801 0.22313 0.23037 Eigenvalues --- 0.24177 0.24917 0.25749 0.30924 0.32261 Eigenvalues --- 0.33693 0.34169 0.34751 0.35411 0.35698 Eigenvalues --- 0.35796 0.36099 0.36379 0.42785 0.44614 Eigenvalues --- 0.46704 0.48164 0.48789 0.915741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.47439192D-04 EMin= 1.02694384D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02966668 RMS(Int)= 0.00042730 Iteration 2 RMS(Cart)= 0.00070259 RMS(Int)= 0.00008424 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00008424 Iteration 1 RMS(Cart)= 0.00000562 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000323 RMS(Int)= 0.00000401 Iteration 3 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000456 Iteration 4 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000494 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000518 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28772 -0.00035 0.00000 -0.00160 -0.00160 2.28612 R2 2.85160 0.00035 0.00000 0.00305 0.00305 2.85465 R3 2.85626 0.00001 0.00000 -0.00026 -0.00026 2.85600 R4 2.63675 -0.00001 0.00000 -0.00144 -0.00142 2.63534 R5 2.63541 -0.00033 0.00000 -0.00091 -0.00089 2.63452 R6 2.62020 0.00016 0.00000 0.00069 0.00069 2.62089 R7 2.04450 0.00008 0.00000 0.00025 0.00025 2.04476 R8 2.62274 -0.00004 0.00000 -0.00004 -0.00006 2.62268 R9 3.62367 0.00001 0.00000 -0.00075 -0.00075 3.62292 R10 2.62797 0.00023 0.00000 0.00015 0.00013 2.62809 R11 2.04366 -0.00001 0.00000 -0.00003 -0.00003 2.04363 R12 2.62675 -0.00008 0.00000 0.00005 0.00005 2.62680 R13 2.04712 -0.00001 0.00000 0.00002 0.00002 2.04714 R14 2.04754 0.00006 0.00000 0.00021 0.00021 2.04774 R15 2.05699 -0.00001 0.00000 0.00014 0.00014 2.05713 R16 2.06601 -0.00016 0.00000 0.00001 0.00001 2.06602 R17 2.06750 0.00009 0.00000 -0.00011 -0.00011 2.06739 A1 2.10747 -0.00005 0.00000 0.00107 0.00075 2.10822 A2 2.13292 0.00047 0.00000 0.00413 0.00381 2.13673 A3 2.04103 -0.00024 0.00000 -0.00259 -0.00291 2.03812 A4 2.07605 0.00066 0.00000 0.00479 0.00452 2.08058 A5 2.11427 -0.00087 0.00000 -0.00490 -0.00518 2.10910 A6 2.09061 0.00033 0.00000 0.00266 0.00248 2.09309 A7 2.08215 -0.00010 0.00000 -0.00144 -0.00140 2.08075 A8 2.09658 0.00025 0.00000 0.00374 0.00372 2.10029 A9 2.10433 -0.00016 0.00000 -0.00226 -0.00229 2.10204 A10 2.12016 -0.00010 0.00000 0.00035 0.00034 2.12050 A11 2.08053 0.00002 0.00000 -0.00030 -0.00029 2.08024 A12 2.08249 0.00008 0.00000 -0.00005 -0.00005 2.08245 A13 2.07431 -0.00003 0.00000 0.00003 -0.00001 2.07430 A14 2.10223 0.00001 0.00000 -0.00021 -0.00020 2.10203 A15 2.10662 0.00002 0.00000 0.00022 0.00023 2.10685 A16 2.10389 0.00013 0.00000 0.00021 0.00019 2.10408 A17 2.08460 -0.00001 0.00000 0.00008 0.00009 2.08469 A18 2.09466 -0.00013 0.00000 -0.00026 -0.00026 2.09440 A19 2.09417 -0.00020 0.00000 -0.00100 -0.00097 2.09320 A20 2.09825 0.00008 0.00000 -0.00022 -0.00024 2.09801 A21 2.09048 0.00012 0.00000 0.00129 0.00127 2.09175 A22 1.91909 -0.00006 0.00000 0.00118 0.00118 1.92027 A23 1.93034 -0.00072 0.00000 -0.00277 -0.00277 1.92756 A24 1.91334 0.00071 0.00000 -0.00063 -0.00063 1.91271 A25 1.92102 0.00029 0.00000 0.00145 0.00145 1.92248 A26 1.91991 -0.00019 0.00000 0.00112 0.00112 1.92103 A27 1.85934 -0.00003 0.00000 -0.00040 -0.00040 1.85895 D1 1.25663 -0.00416 0.00000 0.00000 0.00001 1.25664 D2 -1.95709 -0.00227 0.00000 0.04106 0.04104 -1.91606 D3 -1.94739 -0.00102 0.00000 0.04622 0.04619 -1.90119 D4 1.12207 0.00087 0.00000 0.08728 0.08722 1.20929 D5 0.01249 0.00166 0.00000 0.02341 0.02344 0.03594 D6 2.13771 0.00151 0.00000 0.02419 0.02422 2.16193 D7 -2.10030 0.00147 0.00000 0.02168 0.02171 -2.07859 D8 -3.06569 -0.00151 0.00000 -0.02341 -0.02344 -3.08913 D9 -0.94048 -0.00166 0.00000 -0.02263 -0.02266 -0.96314 D10 1.10470 -0.00170 0.00000 -0.02514 -0.02517 1.07953 D11 3.10138 0.00094 0.00000 0.02364 0.02376 3.12514 D12 -0.05708 0.00105 0.00000 0.02560 0.02571 -0.03137 D13 0.03092 -0.00088 0.00000 -0.01653 -0.01656 0.01436 D14 -3.12754 -0.00077 0.00000 -0.01456 -0.01461 3.14103 D15 -3.12169 -0.00097 0.00000 -0.02107 -0.02098 3.14052 D16 0.04572 -0.00108 0.00000 -0.02404 -0.02397 0.02175 D17 -0.05283 0.00095 0.00000 0.02041 0.02042 -0.03240 D18 3.11458 0.00084 0.00000 0.01744 0.01743 3.13201 D19 0.00265 0.00028 0.00000 0.00292 0.00294 0.00559 D20 -3.13816 0.00021 0.00000 0.00081 0.00081 -3.13735 D21 -3.12200 0.00017 0.00000 0.00089 0.00093 -3.12107 D22 0.02038 0.00010 0.00000 -0.00122 -0.00120 0.01918 D23 -0.01423 0.00026 0.00000 0.00689 0.00688 -0.00735 D24 3.13407 -0.00005 0.00000 0.00097 0.00097 3.13504 D25 3.12658 0.00033 0.00000 0.00900 0.00901 3.13559 D26 -0.00830 0.00002 0.00000 0.00309 0.00310 -0.00521 D27 -0.00791 -0.00019 0.00000 -0.00303 -0.00303 -0.01094 D28 -3.13997 -0.00034 0.00000 -0.00650 -0.00648 3.13673 D29 3.12696 0.00011 0.00000 0.00291 0.00290 3.12985 D30 -0.00511 -0.00004 0.00000 -0.00056 -0.00055 -0.00566 D31 0.04140 -0.00042 0.00000 -0.01064 -0.01061 0.03079 D32 -3.12589 -0.00031 0.00000 -0.00770 -0.00765 -3.13354 D33 -3.10978 -0.00026 0.00000 -0.00715 -0.00714 -3.11692 D34 0.00612 -0.00016 0.00000 -0.00421 -0.00418 0.00194 Item Value Threshold Converged? Maximum Force 0.001594 0.000450 NO RMS Force 0.000360 0.000300 NO Maximum Displacement 0.102898 0.001800 NO RMS Displacement 0.029806 0.001200 NO Predicted change in Energy=-1.773403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.211081 -1.416050 0.601548 2 6 0 -0.066151 -0.506165 1.385531 3 6 0 1.239559 -0.320689 2.122201 4 6 0 2.356130 0.137198 1.423341 5 6 0 3.549875 0.326358 2.103583 6 6 0 3.659748 0.064082 3.462000 7 6 0 2.539999 -0.390169 4.150434 8 6 0 1.328590 -0.565728 3.491736 9 1 0 0.461450 -0.913108 4.040943 10 1 0 2.616098 -0.602235 5.210044 11 1 0 4.600684 0.211883 3.974162 12 35 0 5.082476 0.962564 1.143430 13 1 0 2.294659 0.329048 0.360220 14 6 0 -1.168750 0.479928 1.695400 15 1 0 -2.071141 0.214361 1.147508 16 1 0 -1.372388 0.499952 2.769373 17 1 0 -0.846353 1.488770 1.421233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209762 0.000000 3 C 2.369928 1.510617 0.000000 4 C 3.111028 2.506550 1.394560 0.000000 5 C 4.408728 3.779463 2.399287 1.386917 0.000000 6 C 5.035503 4.303397 2.792924 2.420928 1.387860 7 C 4.606024 3.801337 2.410332 2.783695 2.392250 8 C 3.383315 2.526846 1.394129 2.414167 2.767110 9 H 3.540436 2.737733 2.153598 3.397763 3.850715 10 H 5.467492 4.672322 3.392477 3.866971 3.374067 11 H 6.097357 5.384789 3.874345 3.398571 2.148573 12 Br 5.828653 5.359491 4.168063 2.862262 1.917164 13 H 3.063061 2.705969 2.154060 1.082040 2.148229 14 C 2.389220 1.511331 2.573538 3.551937 4.738736 15 H 2.533009 2.143781 3.492426 4.436526 5.702845 16 H 3.117558 2.152568 2.813281 3.980608 4.970120 17 H 3.084386 2.142372 2.848952 3.476011 4.598221 6 7 8 9 10 6 C 0.000000 7 C 1.390728 0.000000 8 C 2.414921 1.390042 0.000000 9 H 3.393992 2.146117 1.083620 0.000000 10 H 2.142159 1.083299 2.147462 2.471021 0.000000 11 H 1.081441 2.154056 3.397648 4.289909 2.475636 12 Br 2.864819 4.163670 4.684217 5.767808 5.006892 13 H 3.399222 3.865641 3.397103 4.295501 4.948879 14 C 5.158313 4.532006 3.249142 3.177998 5.277203 15 H 6.182438 5.535850 4.202632 4.007140 6.256296 16 H 5.098246 4.243397 2.992117 2.641324 4.804135 17 H 5.147759 4.737756 3.638451 3.787117 5.542198 11 12 13 14 15 11 H 0.000000 12 Br 2.967943 0.000000 13 H 4.288595 2.964235 0.000000 14 C 6.208942 6.294079 3.714925 0.000000 15 H 7.245910 7.192639 4.437700 1.088587 0.000000 16 H 6.100171 6.672554 4.390953 1.093292 1.788928 17 H 6.149642 5.958615 3.512358 1.094016 1.788616 16 17 16 H 0.000000 17 H 1.752700 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214137 0.4612365 0.3967026 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8322945814 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.023163 -0.018476 0.023092 Rot= 0.999996 0.000333 -0.001580 -0.002370 Ang= 0.33 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 Symmetry not 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) = -2958.54216129 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001158992 0.001742201 -0.002520727 2 6 -0.001343828 -0.003763348 0.003491748 3 6 -0.000700515 0.004746995 -0.000249492 4 6 0.000816711 -0.002650381 -0.000624726 5 6 -0.000035114 0.000028172 0.000121862 6 6 0.000091668 -0.000057853 -0.000061617 7 6 -0.000109548 0.000060238 0.000049927 8 6 0.000043251 -0.000189505 -0.000063330 9 1 -0.000025111 0.000021236 0.000019019 10 1 -0.000012694 0.000017544 0.000006448 11 1 -0.000006416 -0.000027413 0.000010006 12 35 0.000105123 0.000076380 -0.000088871 13 1 -0.000067381 -0.000031782 0.000008985 14 6 0.000117282 -0.000084781 -0.000125239 15 1 0.000010964 0.000086632 -0.000015944 16 1 0.000021179 -0.000018373 0.000048246 17 1 -0.000064562 0.000044037 -0.000006296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004746995 RMS 0.001173579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002725321 RMS 0.000476096 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-1.77D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.6127D-01 4.1089D-01 Trust test= 1.02D+00 RLast= 1.37D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.01285 0.01724 0.02027 0.02174 Eigenvalues --- 0.02219 0.02261 0.02318 0.02531 0.02778 Eigenvalues --- 0.03080 0.06510 0.06782 0.12121 0.13534 Eigenvalues --- 0.14355 0.15468 0.15577 0.16038 0.16061 Eigenvalues --- 0.17936 0.19126 0.21803 0.22351 0.23038 Eigenvalues --- 0.24177 0.24938 0.25781 0.30925 0.32261 Eigenvalues --- 0.33703 0.34172 0.34754 0.35413 0.35699 Eigenvalues --- 0.35797 0.36100 0.36380 0.42791 0.44615 Eigenvalues --- 0.46702 0.48165 0.48772 0.916141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.75305992D-06 EMin= 1.02759069D-03 Quartic linear search produced a step of 0.04430. Iteration 1 RMS(Cart)= 0.00316731 RMS(Int)= 0.00001145 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28612 0.00018 -0.00007 0.00026 0.00019 2.28631 R2 2.85465 -0.00009 0.00014 -0.00042 -0.00028 2.85437 R3 2.85600 -0.00006 -0.00001 -0.00029 -0.00030 2.85570 R4 2.63534 0.00006 -0.00006 0.00012 0.00005 2.63539 R5 2.63452 -0.00004 -0.00004 -0.00001 -0.00005 2.63447 R6 2.62089 0.00008 0.00003 0.00012 0.00015 2.62104 R7 2.04476 -0.00001 0.00001 -0.00004 -0.00003 2.04473 R8 2.62268 0.00003 -0.00000 0.00003 0.00003 2.62271 R9 3.62292 0.00015 -0.00003 0.00080 0.00077 3.62368 R10 2.62809 0.00011 0.00001 0.00018 0.00018 2.62828 R11 2.04363 -0.00000 -0.00000 -0.00001 -0.00001 2.04361 R12 2.62680 -0.00002 0.00000 -0.00003 -0.00003 2.62677 R13 2.04714 0.00000 0.00000 0.00001 0.00001 2.04715 R14 2.04774 0.00002 0.00001 0.00005 0.00006 2.04780 R15 2.05713 -0.00002 0.00001 -0.00007 -0.00006 2.05707 R16 2.06602 0.00004 0.00000 0.00026 0.00026 2.06629 R17 2.06739 0.00002 -0.00000 -0.00004 -0.00004 2.06735 A1 2.10822 -0.00013 0.00003 -0.00051 -0.00049 2.10773 A2 2.13673 0.00012 0.00017 0.00034 0.00050 2.13722 A3 2.03812 0.00003 -0.00013 0.00016 0.00001 2.03813 A4 2.08058 0.00007 0.00020 0.00024 0.00043 2.08100 A5 2.10910 -0.00008 -0.00023 -0.00013 -0.00038 2.10872 A6 2.09309 0.00003 0.00011 -0.00008 0.00002 2.09311 A7 2.08075 0.00001 -0.00006 0.00010 0.00004 2.08078 A8 2.10029 -0.00008 0.00016 -0.00059 -0.00043 2.09986 A9 2.10204 0.00007 -0.00010 0.00051 0.00040 2.10245 A10 2.12050 -0.00005 0.00002 -0.00007 -0.00006 2.12044 A11 2.08024 -0.00001 -0.00001 -0.00010 -0.00011 2.08013 A12 2.08245 0.00006 -0.00000 0.00017 0.00017 2.08262 A13 2.07430 0.00000 -0.00000 -0.00003 -0.00003 2.07427 A14 2.10203 0.00002 -0.00001 0.00011 0.00010 2.10213 A15 2.10685 -0.00002 0.00001 -0.00008 -0.00007 2.10678 A16 2.10408 0.00002 0.00001 0.00004 0.00005 2.10413 A17 2.08469 -0.00000 0.00000 0.00004 0.00005 2.08474 A18 2.09440 -0.00002 -0.00001 -0.00008 -0.00009 2.09431 A19 2.09320 -0.00001 -0.00004 0.00006 0.00002 2.09322 A20 2.09801 0.00001 -0.00001 0.00003 0.00001 2.09803 A21 2.09175 0.00000 0.00006 -0.00006 -0.00001 2.09174 A22 1.92027 0.00007 0.00005 0.00049 0.00054 1.92081 A23 1.92756 -0.00007 -0.00012 -0.00109 -0.00121 1.92635 A24 1.91271 0.00009 -0.00003 0.00126 0.00124 1.91395 A25 1.92248 0.00001 0.00006 -0.00041 -0.00035 1.92213 A26 1.92103 -0.00009 0.00005 -0.00028 -0.00023 1.92080 A27 1.85895 -0.00001 -0.00002 0.00001 -0.00001 1.85894 D1 1.25664 -0.00273 0.00000 0.00000 0.00000 1.25664 D2 -1.91606 -0.00171 0.00182 0.00080 0.00262 -1.91344 D3 -1.90119 -0.00142 0.00205 -0.00080 0.00124 -1.89995 D4 1.20929 -0.00041 0.00386 -0.00000 0.00386 1.21315 D5 0.03594 0.00064 0.00104 -0.00884 -0.00780 0.02814 D6 2.16193 0.00066 0.00107 -0.00975 -0.00867 2.15325 D7 -2.07859 0.00065 0.00096 -0.00962 -0.00865 -2.08724 D8 -3.08913 -0.00068 -0.00104 -0.00801 -0.00905 -3.09818 D9 -0.96314 -0.00067 -0.00100 -0.00892 -0.00993 -0.97306 D10 1.07953 -0.00067 -0.00111 -0.00879 -0.00991 1.06963 D11 3.12514 0.00052 0.00105 0.00012 0.00118 3.12632 D12 -0.03137 0.00060 0.00114 0.00078 0.00192 -0.02945 D13 0.01436 -0.00048 -0.00073 -0.00067 -0.00140 0.01296 D14 3.14103 -0.00041 -0.00065 -0.00001 -0.00066 3.14037 D15 3.14052 -0.00053 -0.00093 -0.00024 -0.00116 3.13935 D16 0.02175 -0.00063 -0.00106 -0.00174 -0.00280 0.01894 D17 -0.03240 0.00049 0.00090 0.00057 0.00148 -0.03092 D18 3.13201 0.00040 0.00077 -0.00093 -0.00016 3.13185 D19 0.00559 0.00021 0.00013 0.00129 0.00142 0.00701 D20 -3.13735 0.00015 0.00004 0.00115 0.00119 -3.13616 D21 -3.12107 0.00013 0.00004 0.00065 0.00069 -3.12038 D22 0.01918 0.00007 -0.00005 0.00051 0.00046 0.01964 D23 -0.00735 0.00006 0.00030 -0.00178 -0.00148 -0.00883 D24 3.13504 -0.00004 0.00004 -0.00077 -0.00073 3.13432 D25 3.13559 0.00012 0.00040 -0.00165 -0.00125 3.13434 D26 -0.00521 0.00002 0.00014 -0.00063 -0.00049 -0.00570 D27 -0.01094 -0.00006 -0.00013 0.00167 0.00153 -0.00941 D28 3.13673 -0.00013 -0.00029 0.00133 0.00105 3.13778 D29 3.12985 0.00005 0.00013 0.00065 0.00078 3.13063 D30 -0.00566 -0.00003 -0.00002 0.00032 0.00029 -0.00537 D31 0.03079 -0.00022 -0.00047 -0.00108 -0.00155 0.02924 D32 -3.13354 -0.00013 -0.00034 0.00042 0.00008 -3.13346 D33 -3.11692 -0.00015 -0.00032 -0.00075 -0.00106 -3.11798 D34 0.00194 -0.00005 -0.00019 0.00075 0.00057 0.00251 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.013369 0.001800 NO RMS Displacement 0.003168 0.001200 NO Predicted change in Energy=-1.209784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210851 -1.418566 0.604745 2 6 0 -0.066562 -0.507013 1.387060 3 6 0 1.239170 -0.319804 2.122945 4 6 0 2.355713 0.137259 1.423443 5 6 0 3.549801 0.326523 2.103215 6 6 0 3.660393 0.063537 3.461452 7 6 0 2.540560 -0.389839 4.150525 8 6 0 1.328943 -0.565544 3.492279 9 1 0 0.461793 -0.912146 4.042018 10 1 0 2.616876 -0.601536 5.210198 11 1 0 4.601631 0.210734 3.973217 12 35 0 5.081981 0.963607 1.142158 13 1 0 2.293369 0.328926 0.360355 14 6 0 -1.168773 0.480098 1.694273 15 1 0 -2.068785 0.218964 1.140433 16 1 0 -1.378271 0.494923 2.767345 17 1 0 -0.843584 1.489877 1.427029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209861 0.000000 3 C 2.369550 1.510467 0.000000 4 C 3.110966 2.506756 1.394589 0.000000 5 C 4.408316 3.779649 2.399406 1.386996 0.000000 6 C 5.034276 4.303351 2.793005 2.420972 1.387877 7 C 4.604465 3.800994 2.410312 2.783698 2.392325 8 C 3.381784 2.526422 1.394103 2.414181 2.767218 9 H 3.538892 2.737169 2.153607 3.397811 3.850851 10 H 5.465691 4.671848 3.392430 3.866980 3.374165 11 H 6.095999 5.384738 3.874419 3.398661 2.148642 12 Br 5.829034 5.360056 4.168488 2.862606 1.917572 13 H 3.063425 2.705955 2.153814 1.082026 2.148532 14 C 2.389478 1.511170 2.573284 3.551462 4.738751 15 H 2.533847 2.144006 3.492587 4.434292 5.701493 16 H 3.114666 2.151660 2.816030 3.984548 4.975472 17 H 3.087967 2.143112 2.845542 3.473484 4.594829 6 7 8 9 10 6 C 0.000000 7 C 1.390826 0.000000 8 C 2.415027 1.390028 0.000000 9 H 3.394121 2.146125 1.083649 0.000000 10 H 2.142279 1.083304 2.147397 2.470932 0.000000 11 H 1.081434 2.154098 3.397705 4.289971 2.475713 12 Br 2.865338 4.164241 4.684727 5.768343 5.007531 13 H 3.399411 3.865633 3.396932 4.295297 4.948878 14 C 5.159195 4.533113 3.250350 3.179465 5.278523 15 H 6.183427 5.538714 4.206089 4.012783 6.260321 16 H 5.104509 4.248909 2.996519 2.643950 4.809465 17 H 5.143844 4.733201 3.634541 3.783106 5.537252 11 12 13 14 15 11 H 0.000000 12 Br 2.968577 0.000000 13 H 4.288918 2.964860 0.000000 14 C 6.209968 6.293691 3.713303 0.000000 15 H 7.247012 7.189433 4.432719 1.088554 0.000000 16 H 6.106891 6.678005 4.393415 1.093432 1.788800 17 H 6.145702 5.955706 3.510851 1.093993 1.788428 16 17 16 H 0.000000 17 H 1.752789 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9211521 0.4611746 0.3966893 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7944944421 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001099 -0.002161 0.001147 Rot= 1.000000 0.000163 -0.000132 -0.000138 Ang= 0.03 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) = -2958.54216251 A.U. after 9 cycles NFock= 9 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001068295 0.001816621 -0.002378424 2 6 -0.001210870 -0.003689507 0.003109785 3 6 -0.000585211 0.004472460 -0.000143027 4 6 0.000749561 -0.002534131 -0.000576495 5 6 -0.000012279 -0.000031066 0.000023345 6 6 0.000015942 0.000026089 -0.000032306 7 6 -0.000028534 -0.000009791 0.000007109 8 6 0.000003831 -0.000004571 0.000000452 9 1 -0.000000559 -0.000001716 0.000004005 10 1 0.000006826 -0.000001017 -0.000002012 11 1 -0.000004815 -0.000007344 0.000008691 12 35 -0.000003100 0.000005690 -0.000008312 13 1 -0.000016488 -0.000010890 -0.000000142 14 6 0.000027950 -0.000054766 -0.000026235 15 1 -0.000007911 0.000007836 0.000003071 16 1 -0.000001685 0.000011757 0.000005216 17 1 -0.000000953 0.000004345 0.000005279 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472460 RMS 0.001107370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002654153 RMS 0.000461146 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-06 DEPred=-1.21D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.6127D-01 7.0609D-02 Trust test= 1.01D+00 RLast= 2.35D-02 DXMaxT set to 5.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00109 0.01235 0.01723 0.02022 0.02167 Eigenvalues --- 0.02219 0.02279 0.02357 0.02531 0.02780 Eigenvalues --- 0.03092 0.06506 0.06769 0.12047 0.13485 Eigenvalues --- 0.14335 0.15331 0.15645 0.16043 0.16048 Eigenvalues --- 0.17740 0.19061 0.21679 0.22354 0.22968 Eigenvalues --- 0.24196 0.24895 0.25474 0.30908 0.32269 Eigenvalues --- 0.33722 0.34171 0.34738 0.35424 0.35701 Eigenvalues --- 0.35796 0.36100 0.36371 0.42791 0.44771 Eigenvalues --- 0.46590 0.48272 0.48660 0.911611000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.36467633D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89089 0.10911 Iteration 1 RMS(Cart)= 0.00054476 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28631 0.00004 -0.00002 0.00008 0.00005 2.28636 R2 2.85437 -0.00001 0.00003 -0.00007 -0.00004 2.85433 R3 2.85570 -0.00004 0.00003 -0.00019 -0.00016 2.85554 R4 2.63539 0.00002 -0.00001 0.00006 0.00005 2.63544 R5 2.63447 -0.00000 0.00001 0.00000 0.00001 2.63448 R6 2.62104 -0.00002 -0.00002 -0.00002 -0.00004 2.62101 R7 2.04473 -0.00000 0.00000 -0.00001 -0.00000 2.04473 R8 2.62271 -0.00001 -0.00000 -0.00004 -0.00004 2.62267 R9 3.62368 0.00000 -0.00008 0.00013 0.00005 3.62374 R10 2.62828 0.00002 -0.00002 0.00007 0.00005 2.62833 R11 2.04361 -0.00000 0.00000 -0.00001 -0.00000 2.04361 R12 2.62677 -0.00001 0.00000 -0.00003 -0.00003 2.62675 R13 2.04715 -0.00000 -0.00000 -0.00000 -0.00000 2.04715 R14 2.04780 0.00000 -0.00001 0.00002 0.00001 2.04781 R15 2.05707 0.00000 0.00001 -0.00000 0.00001 2.05707 R16 2.06629 0.00001 -0.00003 0.00003 0.00000 2.06629 R17 2.06735 0.00000 0.00000 0.00003 0.00003 2.06738 A1 2.10773 -0.00004 0.00005 -0.00018 -0.00013 2.10760 A2 2.13722 0.00003 -0.00005 0.00011 0.00006 2.13728 A3 2.03813 0.00003 -0.00000 0.00008 0.00007 2.03821 A4 2.08100 0.00001 -0.00005 0.00009 0.00005 2.08105 A5 2.10872 -0.00001 0.00004 -0.00007 -0.00003 2.10869 A6 2.09311 0.00002 -0.00000 -0.00001 -0.00001 2.09310 A7 2.08078 -0.00001 -0.00000 0.00001 0.00001 2.08079 A8 2.09986 -0.00001 0.00005 -0.00020 -0.00016 2.09971 A9 2.10245 0.00002 -0.00004 0.00019 0.00015 2.10260 A10 2.12044 0.00000 0.00001 0.00000 0.00001 2.12045 A11 2.08013 -0.00002 0.00001 -0.00009 -0.00008 2.08005 A12 2.08262 0.00002 -0.00002 0.00009 0.00007 2.08269 A13 2.07427 0.00000 0.00000 -0.00001 -0.00001 2.07426 A14 2.10213 0.00001 -0.00001 0.00010 0.00009 2.10222 A15 2.10678 -0.00001 0.00001 -0.00009 -0.00008 2.10670 A16 2.10413 0.00000 -0.00001 0.00002 0.00001 2.10414 A17 2.08474 -0.00001 -0.00001 -0.00004 -0.00005 2.08469 A18 2.09431 0.00000 0.00001 0.00002 0.00003 2.09434 A19 2.09322 -0.00001 -0.00000 -0.00001 -0.00001 2.09321 A20 2.09803 0.00001 -0.00000 0.00004 0.00003 2.09806 A21 2.09174 0.00000 0.00000 -0.00002 -0.00002 2.09172 A22 1.92081 0.00002 -0.00006 0.00023 0.00017 1.92098 A23 1.92635 0.00001 0.00013 0.00002 0.00015 1.92650 A24 1.91395 -0.00000 -0.00013 -0.00001 -0.00014 1.91381 A25 1.92213 -0.00001 0.00004 0.00003 0.00007 1.92220 A26 1.92080 -0.00001 0.00002 -0.00014 -0.00012 1.92068 A27 1.85894 -0.00001 0.00000 -0.00015 -0.00015 1.85879 D1 1.25664 -0.00265 -0.00000 0.00000 -0.00000 1.25664 D2 -1.91344 -0.00169 -0.00029 0.00064 0.00036 -1.91308 D3 -1.89995 -0.00143 -0.00014 0.00022 0.00009 -1.89987 D4 1.21315 -0.00047 -0.00042 0.00087 0.00045 1.21360 D5 0.02814 0.00062 0.00085 0.00026 0.00111 0.02925 D6 2.15325 0.00063 0.00095 0.00047 0.00141 2.15467 D7 -2.08724 0.00062 0.00094 0.00029 0.00123 -2.08601 D8 -3.09818 -0.00062 0.00099 0.00003 0.00102 -3.09716 D9 -0.97306 -0.00062 0.00108 0.00024 0.00133 -0.97174 D10 1.06963 -0.00062 0.00108 0.00007 0.00115 1.07078 D11 3.12632 0.00051 -0.00013 0.00045 0.00032 3.12664 D12 -0.02945 0.00057 -0.00021 0.00036 0.00015 -0.02930 D13 0.01296 -0.00045 0.00015 -0.00019 -0.00004 0.01292 D14 3.14037 -0.00039 0.00007 -0.00028 -0.00021 3.14016 D15 3.13935 -0.00052 0.00013 -0.00040 -0.00027 3.13908 D16 0.01894 -0.00058 0.00031 -0.00055 -0.00024 0.01870 D17 -0.03092 0.00045 -0.00016 0.00025 0.00009 -0.03083 D18 3.13185 0.00040 0.00002 0.00010 0.00012 3.13197 D19 0.00701 0.00017 -0.00016 0.00008 -0.00008 0.00693 D20 -3.13616 0.00012 -0.00013 0.00025 0.00012 -3.13604 D21 -3.12038 0.00012 -0.00008 0.00017 0.00009 -3.12029 D22 0.01964 0.00007 -0.00005 0.00034 0.00029 0.01993 D23 -0.00883 0.00010 0.00016 -0.00002 0.00014 -0.00868 D24 3.13432 -0.00003 0.00008 -0.00011 -0.00003 3.13428 D25 3.13434 0.00015 0.00014 -0.00019 -0.00005 3.13429 D26 -0.00570 0.00002 0.00005 -0.00029 -0.00023 -0.00593 D27 -0.00941 -0.00009 -0.00017 0.00008 -0.00009 -0.00950 D28 3.13778 -0.00016 -0.00011 -0.00003 -0.00014 3.13764 D29 3.13063 0.00003 -0.00008 0.00017 0.00009 3.13072 D30 -0.00537 -0.00003 -0.00003 0.00007 0.00004 -0.00533 D31 0.02924 -0.00018 0.00017 -0.00020 -0.00003 0.02921 D32 -3.13346 -0.00012 -0.00001 -0.00005 -0.00005 -3.13351 D33 -3.11798 -0.00012 0.00012 -0.00009 0.00003 -3.11795 D34 0.00251 -0.00006 -0.00006 0.00006 -0.00000 0.00250 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.000545 0.001200 YES Predicted change in Energy=-4.210243D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.210625 -1.418641 0.604937 2 6 0 -0.066568 -0.506941 1.387168 3 6 0 1.239117 -0.319568 2.123049 4 6 0 2.355694 0.137530 1.423571 5 6 0 3.549815 0.326563 2.103310 6 6 0 3.660434 0.063421 3.461494 7 6 0 2.540593 -0.390063 4.150539 8 6 0 1.328948 -0.565607 3.492330 9 1 0 0.461838 -0.912341 4.042064 10 1 0 2.617006 -0.602002 5.210156 11 1 0 4.601679 0.210385 3.973309 12 35 0 5.081892 0.963884 1.142193 13 1 0 2.293204 0.329200 0.360493 14 6 0 -1.168830 0.480069 1.694102 15 1 0 -2.069184 0.218299 1.141115 16 1 0 -1.377600 0.496169 2.767300 17 1 0 -0.844009 1.489642 1.425557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209890 0.000000 3 C 2.369468 1.510445 0.000000 4 C 3.110919 2.506794 1.394615 0.000000 5 C 4.408148 3.779658 2.399416 1.386977 0.000000 6 C 5.034036 4.303334 2.793008 2.420945 1.387856 7 C 4.604179 3.800943 2.410295 2.783684 2.392327 8 C 3.381566 2.526384 1.394107 2.414203 2.767236 9 H 3.538698 2.737158 2.153638 3.397856 3.850876 10 H 5.465385 4.671813 3.392429 3.866965 3.374145 11 H 6.095729 5.384720 3.874420 3.398665 2.148676 12 Br 5.828877 5.360035 4.168482 2.862550 1.917598 13 H 3.063308 2.705866 2.153742 1.082024 2.148602 14 C 2.389464 1.511086 2.573252 3.551449 4.738842 15 H 2.534028 2.144058 3.492614 4.434619 5.701814 16 H 3.115147 2.151697 2.815616 3.983931 4.974843 17 H 3.087507 2.142949 2.845901 3.473659 4.595410 6 7 8 9 10 6 C 0.000000 7 C 1.390854 0.000000 8 C 2.415048 1.390014 0.000000 9 H 3.394141 2.146104 1.083656 0.000000 10 H 2.142276 1.083303 2.147404 2.470931 0.000000 11 H 1.081431 2.154071 3.397686 4.289933 2.475618 12 Br 2.865403 4.164314 4.684770 5.768394 5.007592 13 H 3.399436 3.865616 3.396892 4.295263 4.948860 14 C 5.159366 4.533324 3.250532 3.179749 5.278832 15 H 6.183581 5.538662 4.205951 4.012471 6.260221 16 H 5.104014 4.248646 2.996404 2.644324 4.809407 17 H 5.144818 4.734379 3.635566 3.784292 5.538663 11 12 13 14 15 11 H 0.000000 12 Br 2.968768 0.000000 13 H 4.289011 2.964905 0.000000 14 C 6.210176 6.293664 3.713079 0.000000 15 H 7.247192 7.189839 4.433068 1.088557 0.000000 16 H 6.106382 6.677182 4.392653 1.093434 1.788849 17 H 6.146792 5.955923 3.510426 1.094012 1.788372 16 17 16 H 0.000000 17 H 1.752707 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9210946 0.4611810 0.3966949 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7944696010 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000043 0.000116 0.000109 Rot= 1.000000 -0.000022 -0.000004 -0.000023 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) = -2958.54216256 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001058303 0.001842481 -0.002357771 2 6 -0.001191324 -0.003737364 0.003071232 3 6 -0.000557848 0.004465167 -0.000134073 4 6 0.000698947 -0.002557250 -0.000572535 5 6 -0.000002706 -0.000001820 0.000005677 6 6 0.000001928 0.000001512 -0.000008677 7 6 -0.000002645 -0.000001619 0.000000288 8 6 -0.000003746 -0.000000001 0.000000715 9 1 0.000000104 0.000001036 -0.000001297 10 1 0.000003230 0.000000094 -0.000000820 11 1 -0.000000864 -0.000000186 0.000002277 12 35 -0.000003246 -0.000001264 0.000000293 13 1 -0.000001491 -0.000000966 0.000000249 14 6 0.000005109 -0.000012708 -0.000009896 15 1 -0.000001621 0.000000175 0.000001198 16 1 -0.000001793 0.000001550 0.000001248 17 1 -0.000000338 0.000001166 0.000001892 ------------------------------------------------------------------- Cartesian Forces: Max 0.004465167 RMS 0.001107166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002650470 RMS 0.000460406 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 13 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.42D-08 DEPred=-4.21D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 3.17D-03 DXMaxT set to 5.12D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00115 0.01274 0.01713 0.02023 0.02181 Eigenvalues --- 0.02225 0.02292 0.02344 0.02553 0.02791 Eigenvalues --- 0.03065 0.06542 0.06748 0.12185 0.13199 Eigenvalues --- 0.14237 0.14893 0.15597 0.15942 0.16048 Eigenvalues --- 0.17513 0.18523 0.21513 0.22360 0.22804 Eigenvalues --- 0.24093 0.24224 0.25042 0.30762 0.32186 Eigenvalues --- 0.33841 0.34148 0.34791 0.35433 0.35706 Eigenvalues --- 0.35801 0.36105 0.36508 0.42790 0.44419 Eigenvalues --- 0.46848 0.48048 0.48544 0.902291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93368912D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92950 0.07463 -0.00413 Iteration 1 RMS(Cart)= 0.00007027 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28636 0.00001 -0.00000 0.00002 0.00002 2.28638 R2 2.85433 0.00001 0.00000 0.00000 0.00001 2.85433 R3 2.85554 -0.00001 0.00001 -0.00005 -0.00004 2.85550 R4 2.63544 -0.00000 -0.00000 0.00001 0.00001 2.63545 R5 2.63448 -0.00001 -0.00000 0.00000 0.00000 2.63448 R6 2.62101 -0.00000 0.00000 -0.00001 -0.00001 2.62100 R7 2.04473 -0.00000 0.00000 -0.00000 -0.00000 2.04473 R8 2.62267 -0.00000 0.00000 -0.00002 -0.00002 2.62265 R9 3.62374 -0.00000 -0.00000 -0.00001 -0.00001 3.62372 R10 2.62833 0.00000 -0.00000 0.00001 0.00001 2.62834 R11 2.04361 0.00000 0.00000 0.00000 0.00000 2.04361 R12 2.62675 -0.00000 0.00000 -0.00000 -0.00000 2.62674 R13 2.04715 -0.00000 0.00000 -0.00000 -0.00000 2.04714 R14 2.04781 -0.00000 -0.00000 -0.00000 -0.00000 2.04781 R15 2.05707 0.00000 -0.00000 0.00000 0.00000 2.05708 R16 2.06629 0.00000 0.00000 0.00001 0.00001 2.06630 R17 2.06738 0.00000 -0.00000 0.00000 0.00000 2.06738 A1 2.10760 -0.00002 0.00001 -0.00005 -0.00004 2.10755 A2 2.13728 0.00002 -0.00000 -0.00003 -0.00003 2.13725 A3 2.03821 0.00002 -0.00001 0.00008 0.00007 2.03828 A4 2.08105 0.00000 -0.00000 0.00001 0.00001 2.08107 A5 2.10869 -0.00000 0.00000 -0.00002 -0.00002 2.10867 A6 2.09310 0.00002 0.00000 0.00000 0.00001 2.09311 A7 2.08079 -0.00001 -0.00000 -0.00000 -0.00000 2.08079 A8 2.09971 0.00001 0.00001 -0.00003 -0.00002 2.09969 A9 2.10260 0.00001 -0.00001 0.00003 0.00002 2.10262 A10 2.12045 0.00000 -0.00000 0.00001 0.00001 2.12045 A11 2.08005 -0.00000 0.00001 -0.00003 -0.00002 2.08003 A12 2.08269 0.00000 -0.00000 0.00002 0.00002 2.08270 A13 2.07426 0.00000 0.00000 -0.00000 -0.00000 2.07426 A14 2.10222 0.00000 -0.00001 0.00003 0.00002 2.10225 A15 2.10670 -0.00000 0.00001 -0.00003 -0.00002 2.10668 A16 2.10414 0.00000 -0.00000 0.00000 0.00000 2.10414 A17 2.08469 -0.00000 0.00000 -0.00003 -0.00003 2.08467 A18 2.09434 0.00000 -0.00000 0.00003 0.00002 2.09436 A19 2.09321 -0.00001 0.00000 -0.00001 -0.00001 2.09320 A20 2.09806 0.00001 -0.00000 -0.00000 -0.00000 2.09806 A21 2.09172 0.00000 0.00000 0.00001 0.00001 2.09173 A22 1.92098 0.00000 -0.00001 0.00001 0.00000 1.92099 A23 1.92650 0.00000 -0.00002 0.00002 -0.00000 1.92650 A24 1.91381 0.00000 0.00002 0.00002 0.00004 1.91384 A25 1.92220 -0.00000 -0.00001 -0.00002 -0.00003 1.92218 A26 1.92068 -0.00000 0.00001 0.00000 0.00001 1.92069 A27 1.85879 -0.00000 0.00001 -0.00003 -0.00002 1.85877 D1 1.25664 -0.00265 0.00000 0.00000 -0.00000 1.25664 D2 -1.91308 -0.00169 -0.00001 -0.00000 -0.00002 -1.91310 D3 -1.89987 -0.00143 -0.00000 -0.00005 -0.00005 -1.89992 D4 1.21360 -0.00047 -0.00002 -0.00005 -0.00007 1.21353 D5 0.02925 0.00062 -0.00011 -0.00002 -0.00013 0.02911 D6 2.15467 0.00062 -0.00014 -0.00003 -0.00016 2.15450 D7 -2.08601 0.00062 -0.00012 -0.00005 -0.00017 -2.08618 D8 -3.09716 -0.00062 -0.00011 0.00003 -0.00008 -3.09724 D9 -0.97174 -0.00062 -0.00013 0.00003 -0.00011 -0.97185 D10 1.07078 -0.00062 -0.00012 0.00001 -0.00011 1.07066 D11 3.12664 0.00050 -0.00002 0.00001 -0.00001 3.12663 D12 -0.02930 0.00056 -0.00000 -0.00002 -0.00002 -0.02933 D13 0.01292 -0.00045 -0.00000 0.00001 0.00000 0.01292 D14 3.14016 -0.00039 0.00001 -0.00002 -0.00001 3.14015 D15 3.13908 -0.00052 0.00001 -0.00002 -0.00000 3.13908 D16 0.01870 -0.00057 0.00001 -0.00001 -0.00001 0.01869 D17 -0.03083 0.00045 -0.00000 -0.00002 -0.00002 -0.03085 D18 3.13197 0.00039 -0.00001 -0.00001 -0.00002 3.13195 D19 0.00693 0.00018 0.00001 -0.00000 0.00001 0.00694 D20 -3.13604 0.00012 -0.00000 0.00001 0.00001 -3.13603 D21 -3.12029 0.00012 -0.00000 0.00002 0.00002 -3.12027 D22 0.01993 0.00006 -0.00002 0.00004 0.00002 0.01995 D23 -0.00868 0.00009 -0.00002 0.00001 -0.00000 -0.00868 D24 3.13428 -0.00003 -0.00000 0.00000 0.00000 3.13428 D25 3.13429 0.00015 -0.00000 -0.00000 -0.00000 3.13429 D26 -0.00593 0.00003 0.00001 -0.00001 0.00000 -0.00593 D27 -0.00950 -0.00009 0.00001 -0.00002 -0.00001 -0.00951 D28 3.13764 -0.00015 0.00001 -0.00002 -0.00001 3.13763 D29 3.13072 0.00003 -0.00000 -0.00001 -0.00002 3.13070 D30 -0.00533 -0.00003 -0.00000 -0.00001 -0.00001 -0.00534 D31 0.02921 -0.00018 -0.00000 0.00003 0.00002 0.02924 D32 -3.13351 -0.00012 0.00000 0.00002 0.00003 -3.13349 D33 -3.11795 -0.00012 -0.00001 0.00002 0.00002 -3.11794 D34 0.00250 -0.00006 0.00000 0.00002 0.00002 0.00252 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-8.914363D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5104 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3941 -DE/DX = 0.0 ! ! R6 R(4,5) 1.387 -DE/DX = 0.0 ! ! R7 R(4,13) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3879 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9176 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7564 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.4571 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.7807 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.2355 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.819 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9259 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2205 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.3045 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.4699 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4927 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.178 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3292 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8465 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4485 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.705 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5583 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4441 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9968 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9321 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.21 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.8468 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.0643 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.3806 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.6531 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1342 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.047 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5007 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.0 -DE/DX = -0.0027 ! ! D2 D(1,2,3,8) -109.6114 -DE/DX = -0.0017 ! ! D3 D(14,2,3,4) -108.8545 -DE/DX = -0.0014 ! ! D4 D(14,2,3,8) 69.534 -DE/DX = -0.0005 ! ! D5 D(1,2,14,15) 1.6757 -DE/DX = 0.0006 ! ! D6 D(1,2,14,16) 123.4533 -DE/DX = 0.0006 ! ! D7 D(1,2,14,17) -119.5194 -DE/DX = 0.0006 ! ! D8 D(3,2,14,15) -177.4541 -DE/DX = -0.0006 ! ! D9 D(3,2,14,16) -55.6764 -DE/DX = -0.0006 ! ! D10 D(3,2,14,17) 61.3509 -DE/DX = -0.0006 ! ! D11 D(2,3,4,5) 179.1433 -DE/DX = 0.0005 ! ! D12 D(2,3,4,13) -1.6789 -DE/DX = 0.0006 ! ! D13 D(8,3,4,5) 0.7401 -DE/DX = -0.0004 ! ! D14 D(8,3,4,13) 179.9179 -DE/DX = -0.0004 ! ! D15 D(2,3,8,7) 179.8561 -DE/DX = -0.0005 ! ! D16 D(2,3,8,9) 1.0715 -DE/DX = -0.0006 ! ! D17 D(4,3,8,7) -1.7665 -DE/DX = 0.0005 ! ! D18 D(4,3,8,9) 179.4489 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) 0.3971 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.6818 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -178.7794 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 1.1417 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.4974 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.581 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.5816 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.3399 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.5443 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.7732 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.377 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.3054 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.6738 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -179.5372 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.6455 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.1435 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01405502 RMS(Int)= 0.00899233 Iteration 2 RMS(Cart)= 0.00019847 RMS(Int)= 0.00899114 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00899114 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899114 Iteration 1 RMS(Cart)= 0.00809665 RMS(Int)= 0.00516884 Iteration 2 RMS(Cart)= 0.00465996 RMS(Int)= 0.00576562 Iteration 3 RMS(Cart)= 0.00267980 RMS(Int)= 0.00655011 Iteration 4 RMS(Cart)= 0.00154038 RMS(Int)= 0.00709988 Iteration 5 RMS(Cart)= 0.00088520 RMS(Int)= 0.00744076 Iteration 6 RMS(Cart)= 0.00050862 RMS(Int)= 0.00764365 Iteration 7 RMS(Cart)= 0.00029222 RMS(Int)= 0.00776235 Iteration 8 RMS(Cart)= 0.00016789 RMS(Int)= 0.00783120 Iteration 9 RMS(Cart)= 0.00009645 RMS(Int)= 0.00787097 Iteration 10 RMS(Cart)= 0.00005541 RMS(Int)= 0.00789389 Iteration 11 RMS(Cart)= 0.00003183 RMS(Int)= 0.00790707 Iteration 12 RMS(Cart)= 0.00001829 RMS(Int)= 0.00791466 Iteration 13 RMS(Cart)= 0.00001051 RMS(Int)= 0.00791902 Iteration 14 RMS(Cart)= 0.00000604 RMS(Int)= 0.00792152 Iteration 15 RMS(Cart)= 0.00000347 RMS(Int)= 0.00792296 Iteration 16 RMS(Cart)= 0.00000199 RMS(Int)= 0.00792379 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00792426 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00792454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253050 -1.467113 0.660494 2 6 0 -0.069928 -0.518289 1.388900 3 6 0 1.240391 -0.345411 2.120099 4 6 0 2.348450 0.141153 1.426601 5 6 0 3.540577 0.339572 2.107114 6 6 0 3.656060 0.065089 3.462463 7 6 0 2.541752 -0.405526 4.148706 8 6 0 1.332030 -0.590747 3.489566 9 1 0 0.468031 -0.946618 4.038363 10 1 0 2.620288 -0.621194 5.207414 11 1 0 4.595433 0.220655 3.975180 12 35 0 5.062037 1.009895 1.151553 13 1 0 2.281560 0.346205 0.366284 14 6 0 -1.150687 0.496827 1.680355 15 1 0 -2.064862 0.230935 1.152512 16 1 0 -1.339979 0.553465 2.755878 17 1 0 -0.814700 1.491102 1.371205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210114 0.000000 3 C 2.370449 1.510455 0.000000 4 C 3.152974 2.506957 1.394804 0.000000 5 C 4.443920 3.779881 2.400046 1.386951 0.000000 6 C 5.047753 4.303832 2.793905 2.420818 1.387678 7 C 4.594073 3.801330 2.410892 2.783177 2.391844 8 C 3.359188 2.526565 1.394284 2.413423 2.766649 9 H 3.492974 2.737246 2.153538 3.397134 3.850266 10 H 5.444826 4.672141 3.392888 3.866473 3.373702 11 H 6.110932 5.385208 3.875314 3.398603 2.148612 12 Br 5.884459 5.359920 4.168922 2.862502 1.917621 13 H 3.130324 2.706028 2.153656 1.082032 2.148407 14 C 2.388080 1.511107 2.572934 3.526308 4.713258 15 H 2.531425 2.144057 3.491862 4.422727 5.687180 16 H 3.107215 2.151817 2.805442 3.942270 4.928131 17 H 3.093799 2.143047 2.856049 3.439614 4.564648 6 7 8 9 10 6 C 0.000000 7 C 1.390715 0.000000 8 C 2.414947 1.390036 0.000000 9 H 3.393927 2.145991 1.083660 0.000000 10 H 2.142116 1.083303 2.147449 2.470788 0.000000 11 H 1.081435 2.154023 3.397645 4.289751 2.475542 12 Br 2.865263 4.163913 4.684155 5.767712 5.007254 13 H 3.399206 3.865166 3.396230 4.294700 4.948448 14 C 5.144620 4.532229 3.258825 3.203745 5.283026 15 H 6.171898 5.532012 4.204267 4.016257 6.254518 16 H 5.069337 4.234085 2.997858 2.676549 4.803496 17 H 5.137564 4.751576 3.664696 3.834267 5.565738 11 12 13 14 15 11 H 0.000000 12 Br 2.968752 0.000000 13 H 4.288811 2.964487 0.000000 14 C 6.193576 6.256261 3.678286 0.000000 15 H 7.233747 7.169343 4.418465 1.088593 0.000000 16 H 6.068490 6.615739 4.343808 1.093522 1.788929 17 H 6.137121 5.900495 3.450722 1.094095 1.788506 16 17 16 H 0.000000 17 H 1.752826 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9224215 0.4598910 0.3969153 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.6995817746 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.022132 -0.011040 0.020605 Rot= 0.999988 -0.001990 -0.000950 -0.004400 Ang= -0.56 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) = -2958.54139719 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001899933 0.002810129 -0.003635102 2 6 -0.003737113 -0.008108531 0.007334214 3 6 0.000124289 0.008479103 -0.000764251 4 6 0.000692019 -0.003326438 -0.000669299 5 6 0.000240698 -0.000117639 0.000009539 6 6 0.000098199 0.000233910 -0.000027074 7 6 -0.000149989 0.000078740 -0.000146817 8 6 -0.000149371 -0.001381456 -0.000317855 9 1 -0.000005723 -0.000139291 -0.000033148 10 1 -0.000058290 0.000017425 -0.000002582 11 1 0.000011026 -0.000053762 -0.000020290 12 35 0.000012825 -0.000007723 -0.000023480 13 1 0.000150560 0.000068196 -0.000065662 14 6 0.000762372 0.001442243 -0.001567304 15 1 0.000085334 0.000023123 -0.000107313 16 1 0.000337652 -0.000265703 -0.000103432 17 1 -0.000314423 0.000247672 0.000139855 ------------------------------------------------------------------- Cartesian Forces: Max 0.008479103 RMS 0.002216265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003557251 RMS 0.000716288 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00115 0.01274 0.01713 0.02023 0.02181 Eigenvalues --- 0.02225 0.02292 0.02345 0.02554 0.02793 Eigenvalues --- 0.03072 0.06543 0.06748 0.12185 0.13197 Eigenvalues --- 0.14240 0.14891 0.15596 0.15941 0.16048 Eigenvalues --- 0.17506 0.18515 0.21510 0.22341 0.22801 Eigenvalues --- 0.24091 0.24215 0.25013 0.30761 0.32185 Eigenvalues --- 0.33831 0.34148 0.34788 0.35430 0.35705 Eigenvalues --- 0.35801 0.36104 0.36503 0.42785 0.44406 Eigenvalues --- 0.46846 0.48048 0.48543 0.902291000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.72467230D-04 EMin= 1.15273174D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03056496 RMS(Int)= 0.00043250 Iteration 2 RMS(Cart)= 0.00073798 RMS(Int)= 0.00009204 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00009204 Iteration 1 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000411 Iteration 2 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000521 Iteration 4 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000565 Iteration 5 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28678 -0.00030 0.00000 -0.00096 -0.00096 2.28583 R2 2.85435 0.00028 0.00000 0.00266 0.00266 2.85701 R3 2.85558 0.00003 0.00000 -0.00138 -0.00138 2.85420 R4 2.63580 0.00003 0.00000 -0.00118 -0.00115 2.63465 R5 2.63481 -0.00031 0.00000 -0.00088 -0.00086 2.63395 R6 2.62096 0.00013 0.00000 0.00049 0.00049 2.62145 R7 2.04474 0.00007 0.00000 0.00018 0.00018 2.04492 R8 2.62233 -0.00003 0.00000 -0.00036 -0.00039 2.62194 R9 3.62378 0.00002 0.00000 -0.00034 -0.00034 3.62344 R10 2.62807 0.00021 0.00000 0.00036 0.00034 2.62841 R11 2.04362 -0.00001 0.00000 -0.00003 -0.00003 2.04358 R12 2.62679 -0.00008 0.00000 0.00003 0.00002 2.62681 R13 2.04715 -0.00001 0.00000 -0.00000 -0.00000 2.04714 R14 2.04782 0.00003 0.00000 0.00017 0.00017 2.04799 R15 2.05714 -0.00003 0.00000 0.00009 0.00009 2.05724 R16 2.06646 -0.00017 0.00000 0.00041 0.00041 2.06686 R17 2.06754 0.00009 0.00000 -0.00010 -0.00010 2.06744 A1 2.10878 -0.00005 0.00000 -0.00009 -0.00042 2.10836 A2 2.13482 0.00043 0.00000 0.00361 0.00328 2.13809 A3 2.03777 -0.00021 0.00000 -0.00083 -0.00116 2.03661 A4 2.08104 0.00070 0.00000 0.00574 0.00544 2.08648 A5 2.10872 -0.00089 0.00000 -0.00579 -0.00610 2.10262 A6 2.09153 0.00028 0.00000 0.00254 0.00234 2.09387 A7 2.08149 -0.00007 0.00000 -0.00134 -0.00130 2.08019 A8 2.09928 0.00020 0.00000 0.00277 0.00275 2.10202 A9 2.10230 -0.00014 0.00000 -0.00139 -0.00142 2.10088 A10 2.12052 -0.00011 0.00000 0.00041 0.00040 2.12092 A11 2.07999 0.00003 0.00000 -0.00078 -0.00078 2.07921 A12 2.08267 0.00008 0.00000 0.00038 0.00038 2.08305 A13 2.07397 -0.00002 0.00000 -0.00002 -0.00007 2.07390 A14 2.10238 0.00001 0.00000 0.00038 0.00039 2.10277 A15 2.10682 0.00002 0.00000 -0.00032 -0.00031 2.10651 A16 2.10414 0.00013 0.00000 0.00029 0.00027 2.10441 A17 2.08464 -0.00001 0.00000 -0.00044 -0.00044 2.08420 A18 2.09438 -0.00012 0.00000 0.00018 0.00019 2.09457 A19 2.09382 -0.00019 0.00000 -0.00106 -0.00103 2.09279 A20 2.09763 0.00007 0.00000 -0.00043 -0.00045 2.09718 A21 2.09150 0.00012 0.00000 0.00159 0.00157 2.09307 A22 1.92092 -0.00008 0.00000 0.00143 0.00143 1.92235 A23 1.92655 -0.00070 0.00000 -0.00380 -0.00380 1.92275 A24 1.91383 0.00074 0.00000 0.00152 0.00152 1.91535 A25 1.92217 0.00028 0.00000 0.00051 0.00051 1.92268 A26 1.92074 -0.00020 0.00000 0.00107 0.00106 1.92180 A27 1.85876 -0.00003 0.00000 -0.00079 -0.00079 1.85797 D1 1.36135 -0.00356 0.00000 0.00000 0.00001 1.36136 D2 -1.84637 -0.00187 0.00000 0.04379 0.04378 -1.80260 D3 -1.84350 -0.00068 0.00000 0.04696 0.04692 -1.79657 D4 1.23196 0.00101 0.00000 0.09075 0.09069 1.32265 D5 0.00460 0.00153 0.00000 0.01442 0.01446 0.01905 D6 2.12996 0.00136 0.00000 0.01350 0.01353 2.14350 D7 -2.11070 0.00135 0.00000 0.01120 0.01124 -2.09947 D8 -3.07272 -0.00138 0.00000 -0.03315 -0.03318 -3.10590 D9 -0.94735 -0.00155 0.00000 -0.03407 -0.03410 -0.98145 D10 1.09517 -0.00156 0.00000 -0.03637 -0.03640 1.05877 D11 3.10674 0.00084 0.00000 0.02485 0.02501 3.13175 D12 -0.05161 0.00093 0.00000 0.02714 0.02728 -0.02433 D13 0.03062 -0.00079 0.00000 -0.01818 -0.01821 0.01240 D14 -3.12773 -0.00069 0.00000 -0.01589 -0.01595 3.13951 D15 -3.12374 -0.00084 0.00000 -0.02182 -0.02170 3.13774 D16 0.04138 -0.00095 0.00000 -0.02656 -0.02646 0.01492 D17 -0.04868 0.00087 0.00000 0.02235 0.02237 -0.02631 D18 3.11644 0.00076 0.00000 0.01761 0.01761 3.13405 D19 -0.00008 0.00023 0.00000 0.00405 0.00407 0.00399 D20 -3.14077 0.00018 0.00000 0.00178 0.00178 -3.13899 D21 -3.12489 0.00014 0.00000 0.00171 0.00176 -3.12313 D22 0.01761 0.00009 0.00000 -0.00056 -0.00053 0.01708 D23 -0.01234 0.00025 0.00000 0.00601 0.00600 -0.00634 D24 3.13542 -0.00003 0.00000 0.00069 0.00068 3.13611 D25 3.12835 0.00030 0.00000 0.00828 0.00829 3.13664 D26 -0.00707 0.00002 0.00000 0.00296 0.00297 -0.00409 D27 -0.00589 -0.00017 0.00000 -0.00187 -0.00187 -0.00776 D28 -3.13956 -0.00031 0.00000 -0.00591 -0.00589 3.13774 D29 3.12952 0.00012 0.00000 0.00347 0.00346 3.13297 D30 -0.00415 -0.00003 0.00000 -0.00058 -0.00056 -0.00472 D31 0.03635 -0.00040 0.00000 -0.01233 -0.01230 0.02405 D32 -3.12869 -0.00029 0.00000 -0.00763 -0.00758 -3.13627 D33 -3.11321 -0.00025 0.00000 -0.00826 -0.00826 -3.12147 D34 0.00494 -0.00014 0.00000 -0.00357 -0.00354 0.00140 Item Value Threshold Converged? Maximum Force 0.001635 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.089450 0.001800 NO RMS Displacement 0.030717 0.001200 NO Predicted change in Energy=-1.904605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.256430 -1.495307 0.707829 2 6 0 -0.081514 -0.533060 1.419615 3 6 0 1.232232 -0.331772 2.140227 4 6 0 2.333322 0.157286 1.438656 5 6 0 3.531860 0.350271 2.109938 6 6 0 3.660713 0.063449 3.461312 7 6 0 2.555249 -0.421298 4.152363 8 6 0 1.340460 -0.606173 3.502485 9 1 0 0.484543 -0.979798 4.052326 10 1 0 2.646138 -0.651804 5.206946 11 1 0 4.604557 0.215521 3.966780 12 35 0 5.043963 1.027017 1.144466 13 1 0 2.258284 0.371069 0.380514 14 6 0 -1.150511 0.507766 1.654485 15 1 0 -2.058387 0.240763 1.116327 16 1 0 -1.359401 0.598979 2.724207 17 1 0 -0.791674 1.487092 1.324214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209608 0.000000 3 C 2.371010 1.511862 0.000000 4 C 3.157845 2.511648 1.394194 0.000000 5 C 4.441082 3.783292 2.398831 1.387212 0.000000 6 C 5.035414 4.304488 2.792666 2.421138 1.387472 7 C 4.574259 3.799069 2.409788 2.783561 2.391775 8 C 3.339269 2.523035 1.393828 2.414132 2.766985 9 H 3.464167 2.729683 2.152929 3.397384 3.850726 10 H 5.420189 4.668840 3.392096 3.866845 3.373442 11 H 6.097285 5.385879 3.874068 3.399016 2.148650 12 Br 5.886164 5.364706 4.167390 2.861915 1.917441 13 H 3.148695 2.715113 2.154845 1.082127 2.147868 14 C 2.389108 1.510376 2.572592 3.508063 4.707105 15 H 2.535322 2.144483 3.493470 4.404312 5.678918 16 H 3.109398 2.148597 2.814941 3.934963 4.935952 17 H 3.092106 2.143466 2.840834 3.398100 4.539017 6 7 8 9 10 6 C 0.000000 7 C 1.390892 0.000000 8 C 2.415297 1.390047 0.000000 9 H 3.394954 2.147033 1.083751 0.000000 10 H 2.142005 1.083300 2.147572 2.472492 0.000000 11 H 1.081419 2.153983 3.397805 4.290760 2.475009 12 Br 2.865244 4.163984 4.684389 5.768125 5.007170 13 H 3.398934 3.865601 3.397662 4.295719 4.948853 14 C 5.158480 4.564560 3.295588 3.261272 5.327206 15 H 6.183728 5.562505 4.238302 4.071407 6.297808 16 H 5.102123 4.290114 3.057345 2.767051 4.875736 17 H 5.139815 4.779359 3.697651 3.893183 5.609727 11 12 13 14 15 11 H 0.000000 12 Br 2.969353 0.000000 13 H 4.288414 2.962076 0.000000 14 C 6.209100 6.237086 3.641644 0.000000 15 H 7.247105 7.145793 4.380873 1.088642 0.000000 16 H 6.104083 6.609226 4.316537 1.093737 1.789462 17 H 6.141609 5.856504 3.382059 1.094040 1.789166 16 17 16 H 0.000000 17 H 1.752438 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9139995 0.4604605 0.3975680 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7373599181 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.025102 -0.017833 0.025956 Rot= 0.999996 0.000551 -0.001827 -0.002153 Ang= 0.33 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 Symmetry not 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) = -2958.54159316 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000937937 0.001304570 -0.001832783 2 6 -0.000831987 -0.002944243 0.002333124 3 6 -0.000740601 0.003501622 -0.000067791 4 6 0.000464398 -0.001997495 -0.000486910 5 6 0.000037349 -0.000005242 -0.000126806 6 6 -0.000025937 -0.000043662 0.000134133 7 6 -0.000006158 0.000027767 0.000039599 8 6 0.000122059 -0.000089191 0.000031128 9 1 0.000051271 -0.000019152 0.000019791 10 1 -0.000050852 -0.000001265 0.000015581 11 1 0.000014864 -0.000002305 -0.000036866 12 35 0.000095341 0.000040867 -0.000029594 13 1 -0.000019546 0.000026216 -0.000002275 14 6 -0.000065018 0.000203476 0.000090756 15 1 0.000031377 0.000022021 -0.000008392 16 1 -0.000007078 -0.000006277 -0.000049612 17 1 -0.000007419 -0.000017706 -0.000023083 ------------------------------------------------------------------- Cartesian Forces: Max 0.003501622 RMS 0.000864845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021694 RMS 0.000356074 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.96D-04 DEPred=-1.90D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.6127D-01 4.3474D-01 Trust test= 1.03D+00 RLast= 1.45D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.01232 0.01699 0.02024 0.02179 Eigenvalues --- 0.02224 0.02289 0.02340 0.02548 0.02776 Eigenvalues --- 0.03060 0.06550 0.06751 0.12212 0.13219 Eigenvalues --- 0.14280 0.14895 0.15605 0.15941 0.16051 Eigenvalues --- 0.17540 0.18606 0.21513 0.22415 0.22808 Eigenvalues --- 0.24094 0.24220 0.25043 0.30766 0.32198 Eigenvalues --- 0.33844 0.34145 0.34791 0.35432 0.35706 Eigenvalues --- 0.35801 0.36104 0.36508 0.42790 0.44414 Eigenvalues --- 0.46842 0.48064 0.48564 0.902191000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82687372D-06 EMin= 1.15297595D-03 Quartic linear search produced a step of 0.06044. Iteration 1 RMS(Cart)= 0.00308720 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000592 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Iteration 1 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28583 -0.00009 -0.00006 -0.00017 -0.00023 2.28560 R2 2.85701 -0.00010 0.00016 -0.00033 -0.00017 2.85683 R3 2.85420 0.00017 -0.00008 0.00066 0.00058 2.85478 R4 2.63465 0.00000 -0.00007 0.00014 0.00008 2.63472 R5 2.63395 0.00009 -0.00005 0.00008 0.00003 2.63398 R6 2.62145 0.00008 0.00003 0.00009 0.00012 2.62157 R7 2.04492 0.00001 0.00001 0.00001 0.00003 2.04495 R8 2.62194 0.00014 -0.00002 0.00039 0.00037 2.62231 R9 3.62344 0.00010 -0.00002 0.00055 0.00053 3.62396 R10 2.62841 0.00003 0.00002 -0.00006 -0.00004 2.62836 R11 2.04358 -0.00000 -0.00000 -0.00000 -0.00001 2.04358 R12 2.62681 -0.00003 0.00000 0.00005 0.00005 2.62686 R13 2.04714 0.00001 -0.00000 0.00003 0.00003 2.04717 R14 2.04799 -0.00002 0.00001 -0.00008 -0.00007 2.04793 R15 2.05724 -0.00003 0.00001 -0.00007 -0.00007 2.05717 R16 2.06686 -0.00005 0.00002 -0.00015 -0.00012 2.06674 R17 2.06744 -0.00001 -0.00001 -0.00003 -0.00004 2.06740 A1 2.10836 -0.00007 -0.00003 -0.00010 -0.00015 2.10821 A2 2.13809 0.00014 0.00020 0.00047 0.00065 2.13874 A3 2.03661 -0.00006 -0.00007 -0.00037 -0.00046 2.03615 A4 2.08648 -0.00019 0.00033 -0.00129 -0.00099 2.08549 A5 2.10262 0.00022 -0.00037 0.00151 0.00112 2.10374 A6 2.09387 -0.00002 0.00014 -0.00019 -0.00006 2.09381 A7 2.08019 0.00003 -0.00008 0.00022 0.00014 2.08033 A8 2.10202 -0.00003 0.00017 -0.00037 -0.00021 2.10182 A9 2.10088 -0.00000 -0.00009 0.00015 0.00007 2.10095 A10 2.12092 -0.00006 0.00002 -0.00025 -0.00023 2.12070 A11 2.07921 0.00007 -0.00005 0.00043 0.00039 2.07959 A12 2.08305 -0.00002 0.00002 -0.00018 -0.00016 2.08289 A13 2.07390 0.00002 -0.00000 0.00013 0.00012 2.07402 A14 2.10277 -0.00005 0.00002 -0.00039 -0.00036 2.10241 A15 2.10651 0.00003 -0.00002 0.00026 0.00024 2.10676 A16 2.10441 -0.00001 0.00002 -0.00006 -0.00005 2.10436 A17 2.08420 0.00006 -0.00003 0.00041 0.00039 2.08458 A18 2.09457 -0.00005 0.00001 -0.00035 -0.00034 2.09423 A19 2.09279 0.00004 -0.00006 0.00017 0.00011 2.09290 A20 2.09718 0.00003 -0.00003 0.00035 0.00032 2.09749 A21 2.09307 -0.00007 0.00009 -0.00052 -0.00043 2.09264 A22 1.92235 -0.00001 0.00009 -0.00008 0.00001 1.92236 A23 1.92275 0.00003 -0.00023 0.00056 0.00033 1.92308 A24 1.91535 -0.00002 0.00009 -0.00054 -0.00045 1.91489 A25 1.92268 -0.00000 0.00003 0.00000 0.00003 1.92271 A26 1.92180 -0.00002 0.00006 -0.00017 -0.00010 1.92170 A27 1.85797 0.00001 -0.00005 0.00024 0.00019 1.85816 D1 1.36136 -0.00202 0.00000 0.00000 0.00000 1.36136 D2 -1.80260 -0.00124 0.00265 0.00168 0.00432 -1.79827 D3 -1.79657 -0.00103 0.00284 -0.00005 0.00279 -1.79379 D4 1.32265 -0.00025 0.00548 0.00163 0.00711 1.32976 D5 0.01905 0.00048 0.00087 -0.00093 -0.00006 0.01899 D6 2.14350 0.00049 0.00082 -0.00062 0.00020 2.14370 D7 -2.09947 0.00052 0.00068 -0.00032 0.00036 -2.09910 D8 -3.10590 -0.00052 -0.00201 -0.00088 -0.00289 -3.10878 D9 -0.98145 -0.00051 -0.00206 -0.00056 -0.00263 -0.98408 D10 1.05877 -0.00049 -0.00220 -0.00026 -0.00247 1.05630 D11 3.13175 0.00043 0.00151 0.00175 0.00327 3.13502 D12 -0.02433 0.00048 0.00165 0.00192 0.00357 -0.02076 D13 0.01240 -0.00035 -0.00110 0.00006 -0.00104 0.01136 D14 3.13951 -0.00030 -0.00096 0.00023 -0.00074 3.13877 D15 3.13774 -0.00041 -0.00131 -0.00116 -0.00247 3.13527 D16 0.01492 -0.00046 -0.00160 -0.00094 -0.00254 0.01238 D17 -0.02631 0.00037 0.00135 0.00051 0.00186 -0.02445 D18 3.13405 0.00033 0.00106 0.00073 0.00179 3.13585 D19 0.00399 0.00013 0.00025 -0.00031 -0.00006 0.00393 D20 -3.13899 0.00010 0.00011 0.00004 0.00015 -3.13885 D21 -3.12313 0.00008 0.00011 -0.00047 -0.00036 -3.12349 D22 0.01708 0.00005 -0.00003 -0.00012 -0.00015 0.01692 D23 -0.00634 0.00008 0.00036 -0.00003 0.00033 -0.00601 D24 3.13611 -0.00002 0.00004 0.00010 0.00014 3.13625 D25 3.13664 0.00011 0.00050 -0.00038 0.00013 3.13677 D26 -0.00409 0.00001 0.00018 -0.00024 -0.00006 -0.00416 D27 -0.00776 -0.00006 -0.00011 0.00062 0.00050 -0.00726 D28 3.13774 -0.00012 -0.00036 0.00013 -0.00022 3.13751 D29 3.13297 0.00004 0.00021 0.00048 0.00069 3.13366 D30 -0.00472 -0.00002 -0.00003 -0.00000 -0.00004 -0.00475 D31 0.02405 -0.00017 -0.00074 -0.00085 -0.00160 0.02246 D32 -3.13627 -0.00012 -0.00046 -0.00106 -0.00152 -3.13779 D33 -3.12147 -0.00011 -0.00050 -0.00037 -0.00086 -3.12233 D34 0.00140 -0.00006 -0.00021 -0.00058 -0.00079 0.00061 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.008966 0.001800 NO RMS Displacement 0.003087 0.001200 NO Predicted change in Energy=-1.547310D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.255304 -1.497377 0.711236 2 6 0 -0.082048 -0.533984 1.421667 3 6 0 1.230901 -0.330359 2.142882 4 6 0 2.331271 0.158886 1.440234 5 6 0 3.530936 0.350847 2.109922 6 6 0 3.661393 0.062753 3.461070 7 6 0 2.556801 -0.422461 4.153141 8 6 0 1.341303 -0.607180 3.504493 9 1 0 0.486699 -0.982525 4.055136 10 1 0 2.648707 -0.654208 5.207381 11 1 0 4.606068 0.214201 3.965164 12 35 0 5.042418 1.028140 1.143307 13 1 0 2.254592 0.373848 0.382435 14 6 0 -1.150748 0.508637 1.651852 15 1 0 -2.057372 0.241785 1.111583 16 1 0 -1.362607 0.602276 2.720714 17 1 0 -0.789607 1.486720 1.320472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209486 0.000000 3 C 2.370727 1.511771 0.000000 4 C 3.156741 2.510881 1.394234 0.000000 5 C 4.439354 3.782893 2.399018 1.387273 0.000000 6 C 5.033498 4.304487 2.792749 2.421207 1.387666 7 C 4.572755 3.799594 2.409904 2.783647 2.392005 8 C 3.338246 2.523777 1.393845 2.414138 2.767154 9 H 3.463714 2.731268 2.153108 3.397496 3.850860 10 H 5.418444 4.669380 3.392080 3.866948 3.373829 11 H 6.095119 5.385869 3.874146 3.398975 2.148605 12 Br 5.884792 5.364501 4.168013 2.862531 1.917719 13 H 3.147883 2.713678 2.154768 1.082140 2.147974 14 C 2.389700 1.510682 2.572407 3.505933 4.706686 15 H 2.536220 2.144731 3.493374 4.401712 5.677830 16 H 3.110091 2.149055 2.816022 3.934585 4.937919 17 H 3.092165 2.143391 2.839118 3.393725 4.536578 6 7 8 9 10 6 C 0.000000 7 C 1.390869 0.000000 8 C 2.415267 1.390073 0.000000 9 H 3.394731 2.146765 1.083715 0.000000 10 H 2.142235 1.083317 2.147404 2.471788 0.000000 11 H 1.081415 2.154105 3.397878 4.290623 2.475581 12 Br 2.865524 4.164329 4.684840 5.768544 5.007679 13 H 3.399097 3.865703 3.397611 4.295804 4.948973 14 C 5.160308 4.568294 3.299643 3.268114 5.331965 15 H 6.185176 5.566227 4.242375 4.078693 6.302820 16 H 5.106837 4.296940 3.064020 2.777086 4.883943 17 H 5.140160 4.781991 3.700695 3.899297 5.613701 11 12 13 14 15 11 H 0.000000 12 Br 2.969137 0.000000 13 H 4.288458 2.962937 0.000000 14 C 6.211202 6.235688 3.636747 0.000000 15 H 7.248800 7.143274 4.375172 1.088608 0.000000 16 H 6.109364 6.610137 4.313219 1.093672 1.789401 17 H 6.142232 5.852709 3.374248 1.094021 1.789057 16 17 16 H 0.000000 17 H 1.752498 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9122490 0.4605823 0.3976301 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7091065163 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002149 -0.001683 0.002097 Rot= 1.000000 0.000084 -0.000172 -0.000160 Ang= 0.03 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) = -2958.54159483 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000822781 0.001180857 -0.001803146 2 6 -0.000861810 -0.002476676 0.002347158 3 6 -0.000506545 0.003131572 -0.000069107 4 6 0.000530291 -0.001861186 -0.000451999 5 6 -0.000003773 0.000001807 -0.000003491 6 6 0.000012235 0.000011814 0.000004373 7 6 -0.000011973 -0.000004776 -0.000016254 8 6 0.000059123 0.000001678 0.000019702 9 1 -0.000005676 -0.000001980 -0.000000815 10 1 -0.000012134 0.000007048 -0.000000857 11 1 0.000005540 -0.000005007 -0.000008612 12 35 -0.000012218 -0.000007001 0.000008855 13 1 0.000008368 0.000011781 -0.000003157 14 6 -0.000022921 0.000022806 0.000008754 15 1 -0.000006270 0.000011932 -0.000008909 16 1 0.000009151 -0.000016180 -0.000006709 17 1 -0.000004172 -0.000008491 -0.000015785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003131572 RMS 0.000788816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001921296 RMS 0.000334084 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.67D-06 DEPred=-1.55D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.6127D-01 3.7389D-02 Trust test= 1.08D+00 RLast= 1.25D-02 DXMaxT set to 5.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00115 0.01230 0.01680 0.02032 0.02167 Eigenvalues --- 0.02225 0.02288 0.02323 0.02541 0.02766 Eigenvalues --- 0.03056 0.06546 0.06740 0.12145 0.13215 Eigenvalues --- 0.14271 0.14878 0.15613 0.15887 0.16074 Eigenvalues --- 0.17245 0.18248 0.21576 0.22292 0.22791 Eigenvalues --- 0.24137 0.24362 0.24958 0.30526 0.32096 Eigenvalues --- 0.33889 0.34146 0.34794 0.35470 0.35734 Eigenvalues --- 0.35807 0.36099 0.36516 0.42785 0.44521 Eigenvalues --- 0.46872 0.48280 0.48528 0.902221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.96154876D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05803 -0.05803 Iteration 1 RMS(Cart)= 0.00039437 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000017 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28560 0.00000 -0.00001 0.00001 -0.00000 2.28560 R2 2.85683 -0.00002 -0.00001 -0.00009 -0.00010 2.85673 R3 2.85478 0.00002 0.00003 0.00004 0.00007 2.85485 R4 2.63472 0.00000 0.00000 0.00002 0.00003 2.63475 R5 2.63398 0.00001 0.00000 0.00001 0.00002 2.63400 R6 2.62157 -0.00001 0.00001 -0.00002 -0.00001 2.62156 R7 2.04495 0.00001 0.00000 0.00001 0.00001 2.04496 R8 2.62231 -0.00001 0.00002 -0.00004 -0.00002 2.62229 R9 3.62396 -0.00002 0.00003 -0.00011 -0.00007 3.62389 R10 2.62836 0.00001 -0.00000 0.00002 0.00002 2.62838 R11 2.04358 0.00000 -0.00000 0.00000 0.00000 2.04358 R12 2.62686 -0.00002 0.00000 -0.00005 -0.00004 2.62681 R13 2.04717 -0.00000 0.00000 -0.00001 -0.00001 2.04716 R14 2.04793 0.00000 -0.00000 0.00002 0.00002 2.04794 R15 2.05717 0.00001 -0.00000 0.00002 0.00002 2.05719 R16 2.06674 -0.00001 -0.00001 -0.00002 -0.00003 2.06671 R17 2.06740 -0.00000 -0.00000 -0.00000 -0.00001 2.06739 A1 2.10821 -0.00005 -0.00001 -0.00014 -0.00015 2.10806 A2 2.13874 0.00001 0.00004 -0.00000 0.00004 2.13878 A3 2.03615 0.00004 -0.00003 0.00014 0.00012 2.03627 A4 2.08549 -0.00005 -0.00006 -0.00023 -0.00029 2.08521 A5 2.10374 0.00007 0.00007 0.00031 0.00038 2.10412 A6 2.09381 -0.00001 -0.00000 -0.00008 -0.00008 2.09372 A7 2.08033 0.00000 0.00001 0.00004 0.00005 2.08038 A8 2.10182 0.00001 -0.00001 0.00003 0.00002 2.10184 A9 2.10095 -0.00001 0.00000 -0.00007 -0.00006 2.10089 A10 2.12070 0.00001 -0.00001 0.00003 0.00002 2.12072 A11 2.07959 -0.00000 0.00002 -0.00003 -0.00001 2.07959 A12 2.08289 -0.00001 -0.00001 -0.00000 -0.00001 2.08288 A13 2.07402 -0.00001 0.00001 -0.00007 -0.00006 2.07396 A14 2.10241 -0.00000 -0.00002 0.00000 -0.00002 2.10239 A15 2.10676 0.00001 0.00001 0.00006 0.00008 2.10683 A16 2.10436 0.00001 -0.00000 0.00004 0.00004 2.10440 A17 2.08458 0.00001 0.00002 0.00003 0.00005 2.08463 A18 2.09423 -0.00001 -0.00002 -0.00007 -0.00009 2.09414 A19 2.09290 0.00000 0.00001 0.00003 0.00004 2.09294 A20 2.09749 -0.00000 0.00002 -0.00004 -0.00002 2.09747 A21 2.09264 0.00000 -0.00003 0.00001 -0.00001 2.09263 A22 1.92236 0.00002 0.00000 0.00007 0.00007 1.92243 A23 1.92308 -0.00002 0.00002 -0.00009 -0.00007 1.92301 A24 1.91489 -0.00000 -0.00003 -0.00006 -0.00009 1.91481 A25 1.92271 0.00001 0.00000 0.00007 0.00007 1.92278 A26 1.92170 -0.00001 -0.00001 -0.00011 -0.00012 1.92158 A27 1.85816 0.00002 0.00001 0.00012 0.00013 1.85830 D1 1.36136 -0.00192 0.00000 0.00000 -0.00000 1.36136 D2 -1.79827 -0.00122 0.00025 -0.00006 0.00019 -1.79808 D3 -1.79379 -0.00103 0.00016 0.00017 0.00033 -1.79346 D4 1.32976 -0.00033 0.00041 0.00011 0.00052 1.33028 D5 0.01899 0.00045 -0.00000 0.00032 0.00032 0.01931 D6 2.14370 0.00045 0.00001 0.00039 0.00041 2.14410 D7 -2.09910 0.00046 0.00002 0.00045 0.00047 -2.09863 D8 -3.10878 -0.00046 -0.00017 0.00015 -0.00002 -3.10880 D9 -0.98408 -0.00045 -0.00015 0.00022 0.00007 -0.98401 D10 1.05630 -0.00045 -0.00014 0.00028 0.00014 1.05644 D11 3.13502 0.00037 0.00019 -0.00013 0.00006 3.13507 D12 -0.02076 0.00042 0.00021 0.00007 0.00028 -0.02048 D13 0.01136 -0.00033 -0.00006 -0.00008 -0.00014 0.01122 D14 3.13877 -0.00028 -0.00004 0.00013 0.00009 3.13886 D15 3.13527 -0.00037 -0.00014 0.00016 0.00002 3.13529 D16 0.01238 -0.00042 -0.00015 0.00007 -0.00007 0.01231 D17 -0.02445 0.00033 0.00011 0.00010 0.00021 -0.02424 D18 3.13585 0.00029 0.00010 0.00001 0.00012 3.13596 D19 0.00393 0.00013 -0.00000 0.00004 0.00004 0.00397 D20 -3.13885 0.00009 0.00001 0.00001 0.00001 -3.13883 D21 -3.12349 0.00008 -0.00002 -0.00017 -0.00019 -3.12367 D22 0.01692 0.00004 -0.00001 -0.00020 -0.00021 0.01671 D23 -0.00601 0.00007 0.00002 -0.00002 -0.00000 -0.00602 D24 3.13625 -0.00002 0.00001 -0.00012 -0.00011 3.13614 D25 3.13677 0.00011 0.00001 0.00001 0.00002 3.13678 D26 -0.00416 0.00002 -0.00000 -0.00009 -0.00009 -0.00425 D27 -0.00726 -0.00007 0.00003 0.00004 0.00007 -0.00718 D28 3.13751 -0.00011 -0.00001 0.00018 0.00016 3.13768 D29 3.13366 0.00002 0.00004 0.00014 0.00018 3.13384 D30 -0.00475 -0.00002 -0.00000 0.00027 0.00027 -0.00448 D31 0.02246 -0.00013 -0.00009 -0.00008 -0.00017 0.02228 D32 -3.13779 -0.00009 -0.00009 0.00001 -0.00008 -3.13787 D33 -3.12233 -0.00009 -0.00005 -0.00021 -0.00027 -3.12260 D34 0.00061 -0.00005 -0.00005 -0.00013 -0.00018 0.00044 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001195 0.001800 YES RMS Displacement 0.000394 0.001200 YES Predicted change in Energy=-5.573101D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2095 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5118 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3877 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9177 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7915 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.5409 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.6628 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.49 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.5356 -DE/DX = 0.0001 ! ! A6 A(4,3,8) 119.9663 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1941 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.4252 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.3757 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.507 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.152 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.341 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8326 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4592 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7082 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5711 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4379 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9907 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9144 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.1776 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.8994 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.143 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.1845 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.7154 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.163 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1053 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.465 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 78.0002 -DE/DX = -0.0019 ! ! D2 D(1,2,3,8) -103.0334 -DE/DX = -0.0012 ! ! D3 D(14,2,3,4) -102.7766 -DE/DX = -0.001 ! ! D4 D(14,2,3,8) 76.1898 -DE/DX = -0.0003 ! ! D5 D(1,2,14,15) 1.0882 -DE/DX = 0.0004 ! ! D6 D(1,2,14,16) 122.8249 -DE/DX = 0.0005 ! ! D7 D(1,2,14,17) -120.2698 -DE/DX = 0.0005 ! ! D8 D(3,2,14,15) -178.1202 -DE/DX = -0.0005 ! ! D9 D(3,2,14,16) -56.3836 -DE/DX = -0.0005 ! ! D10 D(3,2,14,17) 60.5217 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) 179.6232 -DE/DX = 0.0004 ! ! D12 D(2,3,4,13) -1.1894 -DE/DX = 0.0004 ! ! D13 D(8,3,4,5) 0.6509 -DE/DX = -0.0003 ! ! D14 D(8,3,4,13) 179.8383 -DE/DX = -0.0003 ! ! D15 D(2,3,8,7) 179.6378 -DE/DX = -0.0004 ! ! D16 D(2,3,8,9) 0.7094 -DE/DX = -0.0004 ! ! D17 D(4,3,8,7) -1.4007 -DE/DX = 0.0003 ! ! D18 D(4,3,8,9) 179.6708 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) 0.2253 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -179.8426 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -178.9625 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 0.9696 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3445 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.6938 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.7235 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.2381 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4158 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.7662 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.5457 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.2723 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.2866 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) -179.7819 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.8964 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.035 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01407652 RMS(Int)= 0.00899322 Iteration 2 RMS(Cart)= 0.00019668 RMS(Int)= 0.00899202 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00899202 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899202 Iteration 1 RMS(Cart)= 0.00811127 RMS(Int)= 0.00517088 Iteration 2 RMS(Cart)= 0.00466962 RMS(Int)= 0.00576786 Iteration 3 RMS(Cart)= 0.00268612 RMS(Int)= 0.00655286 Iteration 4 RMS(Cart)= 0.00154447 RMS(Int)= 0.00710318 Iteration 5 RMS(Cart)= 0.00088783 RMS(Int)= 0.00744450 Iteration 6 RMS(Cart)= 0.00051029 RMS(Int)= 0.00764774 Iteration 7 RMS(Cart)= 0.00029327 RMS(Int)= 0.00776666 Iteration 8 RMS(Cart)= 0.00016854 RMS(Int)= 0.00783568 Iteration 9 RMS(Cart)= 0.00009686 RMS(Int)= 0.00787555 Iteration 10 RMS(Cart)= 0.00005566 RMS(Int)= 0.00789854 Iteration 11 RMS(Cart)= 0.00003199 RMS(Int)= 0.00791177 Iteration 12 RMS(Cart)= 0.00001838 RMS(Int)= 0.00791938 Iteration 13 RMS(Cart)= 0.00001056 RMS(Int)= 0.00792375 Iteration 14 RMS(Cart)= 0.00000607 RMS(Int)= 0.00792627 Iteration 15 RMS(Cart)= 0.00000349 RMS(Int)= 0.00792772 Iteration 16 RMS(Cart)= 0.00000200 RMS(Int)= 0.00792855 Iteration 17 RMS(Cart)= 0.00000115 RMS(Int)= 0.00792902 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00792930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.299256 -1.540187 0.770434 2 6 0 -0.085678 -0.544881 1.423987 3 6 0 1.232123 -0.355731 2.140186 4 6 0 2.323250 0.162646 1.443715 5 6 0 3.521089 0.363844 2.113919 6 6 0 3.657039 0.064452 3.461922 7 6 0 2.558418 -0.437729 4.151191 8 6 0 1.344793 -0.632065 3.501856 9 1 0 0.493676 -1.016580 4.051599 10 1 0 2.652746 -0.673108 5.204408 11 1 0 4.599981 0.224293 3.966674 12 35 0 5.021237 1.073804 1.153129 13 1 0 2.241506 0.391151 0.389124 14 6 0 -1.131983 0.523895 1.636995 15 1 0 -2.053044 0.254587 1.122905 16 1 0 -1.322068 0.658239 2.705683 17 1 0 -0.760424 1.483371 1.264962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209703 0.000000 3 C 2.371556 1.511726 0.000000 4 C 3.198513 2.510760 1.394398 0.000000 5 C 4.474966 3.782929 2.399551 1.387253 0.000000 6 C 5.046904 4.304926 2.793520 2.421114 1.387527 7 C 4.561932 3.800047 2.410378 2.783196 2.391596 8 C 3.314853 2.524161 1.393988 2.413481 2.766672 9 H 3.415984 2.731756 2.153027 3.396907 3.850378 10 H 5.396875 4.669795 3.392396 3.866505 3.373486 11 H 6.109981 5.386305 3.874914 3.398916 2.148531 12 Br 5.940290 5.364148 4.168362 2.862478 1.917708 13 H 3.214177 2.713463 2.154740 1.082155 2.147789 14 C 2.388471 1.510764 2.572147 3.479439 4.680187 15 H 2.534013 2.144837 3.492802 4.389000 5.662597 16 H 3.102323 2.149163 2.805675 3.889283 4.888049 17 H 3.098247 2.143449 2.849308 3.359362 4.506154 6 7 8 9 10 6 C 0.000000 7 C 1.390772 0.000000 8 C 2.415204 1.390067 0.000000 9 H 3.394586 2.146659 1.083729 0.000000 10 H 2.142161 1.083313 2.147349 2.471543 0.000000 11 H 1.081418 2.154136 3.397890 4.290539 2.475689 12 Br 2.865371 4.163963 4.684309 5.767985 5.007425 13 H 3.398905 3.865310 3.397082 4.295386 4.948608 14 C 5.145500 4.567817 3.308832 3.293348 5.336986 15 H 6.173507 5.560161 4.241562 4.083980 6.297915 16 H 5.071093 4.283551 3.067723 2.813083 4.880088 17 H 5.133609 4.799547 3.729705 3.948147 5.640865 11 12 13 14 15 11 H 0.000000 12 Br 2.969034 0.000000 13 H 4.288254 2.962537 0.000000 14 C 6.194561 6.196664 3.599337 0.000000 15 H 7.235377 7.121621 4.358926 1.088654 0.000000 16 H 6.070344 6.543748 4.258737 1.093743 1.789538 17 H 6.133390 5.797228 3.312343 1.094102 1.789122 16 17 16 H 0.000000 17 H 1.752702 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9149566 0.4594961 0.3976983 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.6503936291 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.07D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.023904 -0.007513 0.022195 Rot= 0.999988 -0.002153 -0.001056 -0.004254 Ang= -0.56 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) = -2958.54102022 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001592746 0.001972366 -0.003099436 2 6 -0.003322499 -0.006400532 0.006852507 3 6 -0.000003269 0.006982567 -0.000841986 4 6 0.000639722 -0.002528404 -0.000479405 5 6 0.000216715 -0.000128393 -0.000031759 6 6 0.000064272 0.000225235 -0.000010399 7 6 -0.000135406 0.000111488 -0.000136079 8 6 -0.000072983 -0.001436220 -0.000317909 9 1 0.000012867 -0.000143155 -0.000061951 10 1 -0.000057827 0.000024258 -0.000000039 11 1 0.000014003 -0.000054442 -0.000022968 12 35 0.000020162 -0.000006641 -0.000021623 13 1 0.000127800 0.000064153 -0.000055218 14 6 0.000820358 0.001335125 -0.001677498 15 1 0.000095149 0.000016465 -0.000104716 16 1 0.000313959 -0.000296856 -0.000101139 17 1 -0.000325768 0.000262985 0.000109617 ------------------------------------------------------------------- Cartesian Forces: Max 0.006982567 RMS 0.001876384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746109 RMS 0.000600056 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00115 0.01230 0.01680 0.02032 0.02167 Eigenvalues --- 0.02225 0.02289 0.02325 0.02542 0.02769 Eigenvalues --- 0.03061 0.06546 0.06740 0.12145 0.13213 Eigenvalues --- 0.14273 0.14877 0.15612 0.15886 0.16073 Eigenvalues --- 0.17237 0.18246 0.21574 0.22272 0.22788 Eigenvalues --- 0.24139 0.24354 0.24935 0.30526 0.32096 Eigenvalues --- 0.33881 0.34146 0.34791 0.35467 0.35732 Eigenvalues --- 0.35806 0.36098 0.36511 0.42781 0.44509 Eigenvalues --- 0.46869 0.48279 0.48527 0.902221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.05268196D-04 EMin= 1.15472195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03559837 RMS(Int)= 0.00053935 Iteration 2 RMS(Cart)= 0.00084694 RMS(Int)= 0.00010375 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00010375 Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000441 Iteration 2 RMS(Cart)= 0.00000398 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000559 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000606 Iteration 5 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28601 -0.00023 0.00000 -0.00096 -0.00096 2.28504 R2 2.85675 0.00017 0.00000 0.00116 0.00116 2.85791 R3 2.85493 0.00006 0.00000 -0.00032 -0.00032 2.85461 R4 2.63503 0.00008 0.00000 -0.00071 -0.00067 2.63436 R5 2.63425 -0.00027 0.00000 -0.00062 -0.00060 2.63366 R6 2.62153 0.00009 0.00000 0.00036 0.00036 2.62189 R7 2.04498 0.00006 0.00000 0.00027 0.00027 2.04524 R8 2.62205 -0.00004 0.00000 -0.00029 -0.00031 2.62173 R9 3.62394 0.00002 0.00000 -0.00056 -0.00056 3.62338 R10 2.62818 0.00017 0.00000 0.00035 0.00032 2.62850 R11 2.04358 -0.00001 0.00000 -0.00003 -0.00003 2.04355 R12 2.62685 -0.00007 0.00000 -0.00027 -0.00028 2.62657 R13 2.04716 -0.00001 0.00000 -0.00006 -0.00006 2.04711 R14 2.04795 0.00001 0.00000 0.00023 0.00023 2.04818 R15 2.05726 -0.00004 0.00000 0.00015 0.00015 2.05741 R16 2.06687 -0.00019 0.00000 0.00004 0.00004 2.06692 R17 2.06755 0.00008 0.00000 -0.00018 -0.00018 2.06738 A1 2.10925 -0.00005 0.00000 -0.00116 -0.00156 2.10769 A2 2.13644 0.00037 0.00000 0.00389 0.00350 2.13994 A3 2.03578 -0.00018 0.00000 0.00012 -0.00027 2.03551 A4 2.08519 0.00072 0.00000 0.00272 0.00236 2.08755 A5 2.10416 -0.00085 0.00000 -0.00177 -0.00213 2.10203 A6 2.09249 0.00020 0.00000 0.00135 0.00109 2.09358 A7 2.08091 -0.00002 0.00000 -0.00060 -0.00055 2.08036 A8 2.10151 0.00016 0.00000 0.00249 0.00246 2.10397 A9 2.10065 -0.00013 0.00000 -0.00183 -0.00186 2.09879 A10 2.12077 -0.00011 0.00000 0.00042 0.00041 2.12118 A11 2.07956 0.00004 0.00000 -0.00052 -0.00052 2.07904 A12 2.08286 0.00007 0.00000 0.00011 0.00011 2.08296 A13 2.07373 -0.00002 0.00000 -0.00047 -0.00052 2.07321 A14 2.10249 0.00000 0.00000 -0.00004 -0.00002 2.10247 A15 2.10695 0.00002 0.00000 0.00054 0.00055 2.10750 A16 2.10440 0.00013 0.00000 0.00056 0.00054 2.10494 A17 2.08461 -0.00001 0.00000 0.00025 0.00026 2.08487 A18 2.09416 -0.00011 0.00000 -0.00079 -0.00078 2.09337 A19 2.09341 -0.00016 0.00000 -0.00045 -0.00042 2.09299 A20 2.09713 0.00004 0.00000 -0.00063 -0.00065 2.09648 A21 2.09245 0.00012 0.00000 0.00118 0.00115 2.09361 A22 1.92236 -0.00009 0.00000 0.00177 0.00177 1.92413 A23 1.92306 -0.00070 0.00000 -0.00405 -0.00405 1.91901 A24 1.91479 0.00076 0.00000 0.00073 0.00073 1.91552 A25 1.92277 0.00027 0.00000 0.00108 0.00108 1.92385 A26 1.92164 -0.00021 0.00000 -0.00012 -0.00012 1.92152 A27 1.85829 -0.00003 0.00000 0.00053 0.00053 1.85882 D1 1.46607 -0.00275 0.00000 0.00000 0.00001 1.46608 D2 -1.73134 -0.00133 0.00000 0.04768 0.04769 -1.68365 D3 -1.73701 -0.00023 0.00000 0.05108 0.05101 -1.68600 D4 1.34876 0.00118 0.00000 0.09876 0.09870 1.44746 D5 -0.00521 0.00135 0.00000 0.01772 0.01776 0.01255 D6 2.11956 0.00117 0.00000 0.01757 0.01761 2.13717 D7 -2.12317 0.00117 0.00000 0.01626 0.01630 -2.10687 D8 -3.08428 -0.00120 0.00000 -0.03403 -0.03407 -3.11834 D9 -0.95950 -0.00138 0.00000 -0.03418 -0.03422 -0.99373 D10 1.08096 -0.00137 0.00000 -0.03549 -0.03553 1.04542 D11 3.11508 0.00070 0.00000 0.02719 0.02726 -3.14084 D12 -0.04284 0.00078 0.00000 0.03139 0.03146 -0.01138 D13 0.02894 -0.00066 0.00000 -0.02006 -0.02009 0.00885 D14 -3.12898 -0.00059 0.00000 -0.01586 -0.01589 3.13831 D15 -3.12761 -0.00067 0.00000 -0.02230 -0.02225 3.13332 D16 0.03493 -0.00077 0.00000 -0.02788 -0.02785 0.00708 D17 -0.04207 0.00076 0.00000 0.02563 0.02564 -0.01643 D18 3.12047 0.00066 0.00000 0.02004 0.02005 3.14051 D19 -0.00305 0.00018 0.00000 0.00406 0.00407 0.00102 D20 3.13962 0.00015 0.00000 0.00185 0.00184 3.14146 D21 -3.12833 0.00010 0.00000 -0.00018 -0.00015 -3.12848 D22 0.01435 0.00007 0.00000 -0.00239 -0.00238 0.01197 D23 -0.00967 0.00023 0.00000 0.00642 0.00642 -0.00325 D24 3.13728 -0.00002 0.00000 0.00005 0.00005 3.13733 D25 3.13084 0.00026 0.00000 0.00864 0.00865 3.13949 D26 -0.00539 0.00001 0.00000 0.00227 0.00228 -0.00312 D27 -0.00355 -0.00013 0.00000 -0.00087 -0.00087 -0.00442 D28 -3.13953 -0.00027 0.00000 -0.00471 -0.00470 3.13896 D29 3.13267 0.00011 0.00000 0.00552 0.00552 3.13819 D30 -0.00330 -0.00002 0.00000 0.00168 0.00169 -0.00161 D31 0.02937 -0.00036 0.00000 -0.01513 -0.01512 0.01425 D32 -3.13311 -0.00026 0.00000 -0.00958 -0.00956 3.14052 D33 -3.11787 -0.00022 0.00000 -0.01127 -0.01127 -3.12914 D34 0.00283 -0.00013 0.00000 -0.00572 -0.00571 -0.00288 Item Value Threshold Converged? Maximum Force 0.001667 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.101265 0.001800 NO RMS Displacement 0.035691 0.001200 NO Predicted change in Energy=-2.078778D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.300705 -1.564118 0.822016 2 6 0 -0.098378 -0.556417 1.459000 3 6 0 1.220661 -0.340327 2.166546 4 6 0 2.303796 0.180678 1.460342 5 6 0 3.510161 0.374592 2.117674 6 6 0 3.663456 0.060988 3.460405 7 6 0 2.575403 -0.455735 4.156002 8 6 0 1.355401 -0.649339 3.518831 9 1 0 0.514746 -1.053601 4.070740 10 1 0 2.683748 -0.706672 5.204236 11 1 0 4.612846 0.215517 3.954575 12 35 0 4.998582 1.091122 1.144201 13 1 0 2.210760 0.421215 0.409223 14 6 0 -1.132088 0.535294 1.605630 15 1 0 -2.044496 0.263587 1.077400 16 1 0 -1.345176 0.707717 2.664492 17 1 0 -0.735312 1.475500 1.211375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209193 0.000000 3 C 2.370650 1.512342 0.000000 4 C 3.199250 2.512717 1.394041 0.000000 5 C 4.467665 3.784465 2.399022 1.387445 0.000000 6 C 5.031564 4.305600 2.793272 2.421415 1.387361 7 C 4.540482 3.799086 2.409685 2.783051 2.391233 8 C 3.294286 2.522897 1.393671 2.413660 2.766707 9 H 3.388185 2.728424 2.152448 3.396810 3.850547 10 H 5.370851 4.667933 3.391519 3.866329 3.373271 11 H 6.092866 5.386966 3.874652 3.399136 2.148354 12 Br 5.936039 5.365863 4.167365 2.861945 1.917411 13 H 3.227911 2.718440 2.156021 1.082297 2.146956 14 C 2.390142 1.510592 2.572307 3.457189 4.673167 15 H 2.539002 2.146020 3.494596 4.365909 5.652319 16 H 3.105941 2.146101 2.816001 3.878497 4.897374 17 H 3.095119 2.143756 2.834680 3.312812 4.478551 6 7 8 9 10 6 C 0.000000 7 C 1.390941 0.000000 8 C 2.415594 1.389919 0.000000 9 H 3.395466 2.147328 1.083850 0.000000 10 H 2.142447 1.083284 2.146715 2.471790 0.000000 11 H 1.081400 2.154606 3.398352 4.291687 2.476591 12 Br 2.865055 4.163594 4.684106 5.767951 5.007436 13 H 3.398499 3.865276 3.398145 4.296307 4.948535 14 C 5.163564 4.607822 3.354295 3.363543 5.390089 15 H 6.188737 5.598096 4.284077 4.152685 6.350471 16 H 5.112546 4.353063 3.140798 2.922172 4.968202 17 H 5.138885 4.833356 3.769665 4.016836 5.691643 11 12 13 14 15 11 H 0.000000 12 Br 2.968785 0.000000 13 H 4.287406 2.959885 0.000000 14 C 6.214826 6.173085 3.552328 0.000000 15 H 7.252631 7.091843 4.310280 1.088733 0.000000 16 H 6.115930 6.534643 4.220545 1.093766 1.790296 17 H 6.141295 5.747157 3.230218 1.094008 1.789034 16 17 16 H 0.000000 17 H 1.752989 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9024479 0.4608733 0.3985097 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7649385529 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.06D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.030954 -0.016173 0.030584 Rot= 0.999995 0.000453 -0.002221 -0.002153 Ang= 0.36 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 Symmetry not 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) = -2958.54123395 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000424120 0.000508897 -0.001110647 2 6 -0.000677874 -0.001428002 0.001431411 3 6 -0.000102965 0.002022721 -0.000028094 4 6 0.000307355 -0.000924877 -0.000288514 5 6 0.000005880 -0.000078011 -0.000090953 6 6 -0.000093970 -0.000084603 0.000049088 7 6 0.000068789 0.000019305 0.000115300 8 6 -0.000229682 -0.000097389 -0.000037336 9 1 0.000088841 0.000022508 -0.000024742 10 1 0.000057564 -0.000044336 0.000015238 11 1 -0.000033019 0.000030543 0.000039364 12 35 0.000121332 0.000057898 -0.000075299 13 1 -0.000036737 -0.000038046 0.000016023 14 6 0.000123684 -0.000040519 -0.000105951 15 1 0.000058410 -0.000048778 0.000053932 16 1 -0.000080062 0.000081840 -0.000022916 17 1 -0.000001666 0.000040847 0.000064097 ------------------------------------------------------------------- Cartesian Forces: Max 0.002022721 RMS 0.000476341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001083604 RMS 0.000196913 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.14D-04 DEPred=-2.08D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 8.6127D-01 4.7025D-01 Trust test= 1.03D+00 RLast= 1.57D-01 DXMaxT set to 5.12D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.01169 0.01686 0.02023 0.02174 Eigenvalues --- 0.02224 0.02287 0.02356 0.02539 0.02766 Eigenvalues --- 0.03047 0.06537 0.06749 0.12145 0.13218 Eigenvalues --- 0.14245 0.14956 0.15651 0.15887 0.16084 Eigenvalues --- 0.17212 0.18253 0.21591 0.22265 0.22798 Eigenvalues --- 0.24137 0.24334 0.24958 0.30530 0.32094 Eigenvalues --- 0.33892 0.34146 0.34795 0.35469 0.35734 Eigenvalues --- 0.35807 0.36099 0.36521 0.42784 0.44523 Eigenvalues --- 0.46870 0.48292 0.48541 0.902341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.40997986D-06 EMin= 1.15387348D-03 Quartic linear search produced a step of 0.06655. Iteration 1 RMS(Cart)= 0.00363564 RMS(Int)= 0.00000960 Iteration 2 RMS(Cart)= 0.00000914 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Iteration 1 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28504 0.00009 -0.00006 0.00013 0.00007 2.28511 R2 2.85791 0.00012 0.00008 0.00036 0.00044 2.85835 R3 2.85461 -0.00005 -0.00002 -0.00026 -0.00028 2.85433 R4 2.63436 0.00002 -0.00004 0.00010 0.00006 2.63442 R5 2.63366 0.00002 -0.00004 -0.00004 -0.00007 2.63358 R6 2.62189 0.00004 0.00002 -0.00007 -0.00004 2.62185 R7 2.04524 -0.00002 0.00002 -0.00007 -0.00005 2.04519 R8 2.62173 0.00015 -0.00002 0.00039 0.00037 2.62210 R9 3.62338 0.00015 -0.00004 0.00082 0.00078 3.62416 R10 2.62850 -0.00002 0.00002 -0.00015 -0.00014 2.62836 R11 2.04355 -0.00001 -0.00000 -0.00002 -0.00002 2.04353 R12 2.62657 0.00009 -0.00002 0.00030 0.00028 2.62685 R13 2.04711 0.00003 -0.00000 0.00008 0.00008 2.04719 R14 2.04818 -0.00009 0.00002 -0.00026 -0.00025 2.04793 R15 2.05741 -0.00006 0.00001 -0.00015 -0.00014 2.05726 R16 2.06692 0.00001 0.00000 0.00009 0.00009 2.06701 R17 2.06738 0.00001 -0.00001 0.00001 -0.00000 2.06737 A1 2.10769 0.00004 -0.00010 0.00002 -0.00011 2.10758 A2 2.13994 -0.00003 0.00023 -0.00025 -0.00004 2.13990 A3 2.03551 -0.00001 -0.00002 0.00022 0.00017 2.03568 A4 2.08755 0.00005 0.00016 0.00014 0.00026 2.08781 A5 2.10203 -0.00012 -0.00014 -0.00051 -0.00068 2.10135 A6 2.09358 0.00008 0.00007 0.00039 0.00044 2.09402 A7 2.08036 -0.00002 -0.00004 -0.00017 -0.00020 2.08016 A8 2.10397 -0.00004 0.00016 -0.00032 -0.00016 2.10381 A9 2.09879 0.00006 -0.00012 0.00047 0.00035 2.09914 A10 2.12118 -0.00008 0.00003 -0.00025 -0.00022 2.12095 A11 2.07904 0.00004 -0.00003 0.00019 0.00015 2.07920 A12 2.08296 0.00003 0.00001 0.00006 0.00007 2.08304 A13 2.07321 0.00010 -0.00003 0.00046 0.00042 2.07363 A14 2.10247 -0.00001 -0.00000 -0.00005 -0.00005 2.10242 A15 2.10750 -0.00008 0.00004 -0.00041 -0.00037 2.10713 A16 2.10494 -0.00005 0.00004 -0.00030 -0.00027 2.10468 A17 2.08487 -0.00002 0.00002 -0.00013 -0.00011 2.08476 A18 2.09337 0.00007 -0.00005 0.00043 0.00038 2.09375 A19 2.09299 -0.00003 -0.00003 -0.00013 -0.00016 2.09284 A20 2.09648 0.00004 -0.00004 0.00025 0.00020 2.09668 A21 2.09361 -0.00002 0.00008 -0.00013 -0.00006 2.09355 A22 1.92413 -0.00011 0.00012 -0.00070 -0.00059 1.92354 A23 1.91901 0.00017 -0.00027 0.00102 0.00075 1.91976 A24 1.91552 0.00005 0.00005 0.00044 0.00049 1.91601 A25 1.92385 -0.00005 0.00007 -0.00077 -0.00070 1.92315 A26 1.92152 0.00004 -0.00001 0.00052 0.00051 1.92203 A27 1.85882 -0.00009 0.00003 -0.00048 -0.00045 1.85837 D1 1.46608 -0.00108 0.00000 0.00000 -0.00000 1.46608 D2 -1.68365 -0.00063 0.00317 0.00275 0.00592 -1.67773 D3 -1.68600 -0.00054 0.00339 -0.00120 0.00219 -1.68381 D4 1.44746 -0.00008 0.00657 0.00155 0.00811 1.45557 D5 0.01255 0.00028 0.00118 -0.00395 -0.00277 0.00978 D6 2.13717 0.00026 0.00117 -0.00471 -0.00353 2.13364 D7 -2.10687 0.00027 0.00108 -0.00443 -0.00334 -2.11021 D8 -3.11834 -0.00027 -0.00227 -0.00273 -0.00500 -3.12334 D9 -0.99373 -0.00030 -0.00228 -0.00348 -0.00576 -0.99949 D10 1.04542 -0.00029 -0.00236 -0.00321 -0.00558 1.03985 D11 -3.14084 0.00028 0.00181 0.00360 0.00542 -3.13542 D12 -0.01138 0.00027 0.00209 0.00183 0.00393 -0.00745 D13 0.00885 -0.00017 -0.00134 0.00087 -0.00047 0.00838 D14 3.13831 -0.00019 -0.00106 -0.00090 -0.00196 3.13635 D15 3.13332 -0.00028 -0.00148 -0.00353 -0.00501 3.12832 D16 0.00708 -0.00027 -0.00185 -0.00246 -0.00431 0.00277 D17 -0.01643 0.00018 0.00171 -0.00077 0.00093 -0.01550 D18 3.14051 0.00019 0.00133 0.00029 0.00163 -3.14104 D19 0.00102 0.00006 0.00027 -0.00067 -0.00039 0.00062 D20 3.14146 0.00004 0.00012 -0.00017 -0.00005 3.14142 D21 -3.12848 0.00007 -0.00001 0.00110 0.00109 -3.12739 D22 0.01197 0.00005 -0.00016 0.00159 0.00144 0.01341 D23 -0.00325 0.00006 0.00043 0.00036 0.00079 -0.00246 D24 3.13733 0.00001 0.00000 0.00087 0.00087 3.13820 D25 3.13949 0.00007 0.00058 -0.00014 0.00044 3.13993 D26 -0.00312 0.00002 0.00015 0.00037 0.00052 -0.00260 D27 -0.00442 -0.00005 -0.00006 -0.00026 -0.00032 -0.00474 D28 3.13896 -0.00010 -0.00031 -0.00134 -0.00165 3.13731 D29 3.13819 -0.00000 0.00037 -0.00076 -0.00040 3.13779 D30 -0.00161 -0.00005 0.00011 -0.00184 -0.00173 -0.00334 D31 0.01425 -0.00007 -0.00101 0.00046 -0.00054 0.01371 D32 3.14052 -0.00008 -0.00064 -0.00060 -0.00123 3.13928 D33 -3.12914 -0.00002 -0.00075 0.00155 0.00080 -3.12834 D34 -0.00288 -0.00003 -0.00038 0.00048 0.00011 -0.00277 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.012493 0.001800 NO RMS Displacement 0.003638 0.001200 NO Predicted change in Energy=-2.010165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.299796 -1.566309 0.827795 2 6 0 -0.099026 -0.556453 1.461921 3 6 0 1.219841 -0.336526 2.169097 4 6 0 2.302576 0.183934 1.461817 5 6 0 3.510184 0.375048 2.117637 6 6 0 3.664594 0.059497 3.459983 7 6 0 2.577141 -0.457070 4.156489 8 6 0 1.355965 -0.648389 3.520549 9 1 0 0.516042 -1.053583 4.072633 10 1 0 2.687320 -0.710761 5.203912 11 1 0 4.614642 0.212535 3.953334 12 35 0 4.998745 1.090867 1.143037 13 1 0 2.208374 0.424780 0.410900 14 6 0 -1.133224 0.535354 1.602762 15 1 0 -2.043120 0.262380 1.071020 16 1 0 -1.351787 0.709306 2.660307 17 1 0 -0.735067 1.475388 1.209495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209228 0.000000 3 C 2.370813 1.512572 0.000000 4 C 3.199637 2.513138 1.394072 0.000000 5 C 4.466375 3.784713 2.398886 1.387423 0.000000 6 C 5.028723 4.305401 2.792855 2.421414 1.387555 7 C 4.537332 3.799005 2.409672 2.783438 2.391633 8 C 3.291664 2.522579 1.393633 2.413962 2.766992 9 H 3.384886 2.727868 2.152429 3.396985 3.850699 10 H 5.367050 4.667979 3.391703 3.866753 3.373600 11 H 6.089744 5.386756 3.874228 3.399135 2.148493 12 Br 5.935866 5.366807 4.167776 2.862424 1.917825 13 H 3.229420 2.718741 2.155931 1.082270 2.147123 14 C 2.390013 1.510445 2.572514 3.456600 4.674616 15 H 2.538196 2.145413 3.494479 4.363938 5.652194 16 H 3.105351 2.146552 2.819277 3.881593 4.903568 17 H 3.096300 2.143979 2.832938 3.310407 4.478575 6 7 8 9 10 6 C 0.000000 7 C 1.390869 0.000000 8 C 2.415479 1.390069 0.000000 9 H 3.395242 2.147321 1.083720 0.000000 10 H 2.142347 1.083325 2.147116 2.472199 0.000000 11 H 1.081391 2.154310 3.398156 4.291364 2.476083 12 Br 2.865645 4.164272 4.684807 5.768519 5.007919 13 H 3.398664 3.865629 3.398266 4.296257 4.948920 14 C 5.166698 4.612292 3.357860 3.368243 5.396077 15 H 6.190825 5.602190 4.287596 4.158215 6.356482 16 H 5.121114 4.362965 3.148853 2.931079 4.980050 17 H 5.140668 4.836310 3.771448 4.019767 5.696258 11 12 13 14 15 11 H 0.000000 12 Br 2.969304 0.000000 13 H 4.287658 2.960721 0.000000 14 C 6.218309 6.174219 3.549512 0.000000 15 H 7.255068 7.090800 4.305500 1.088657 0.000000 16 H 6.125110 6.540409 4.220845 1.093815 1.789837 17 H 6.143520 5.747076 3.225737 1.094007 1.789292 16 17 16 H 0.000000 17 H 1.752735 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9020962 0.4607759 0.3984240 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7005095563 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.07D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000937 -0.001791 0.002387 Rot= 1.000000 0.000269 -0.000158 0.000004 Ang= 0.04 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) = -2958.54123601 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000430060 0.000527894 -0.000937336 2 6 -0.000505415 -0.001119292 0.001230244 3 6 -0.000183373 0.001547123 -0.000057031 4 6 0.000296210 -0.000947086 -0.000244439 5 6 0.000016024 0.000028703 0.000017804 6 6 -0.000001806 -0.000015785 -0.000040602 7 6 -0.000014970 0.000001009 0.000020438 8 6 -0.000030621 -0.000014529 -0.000003409 9 1 0.000011242 -0.000002124 -0.000000491 10 1 0.000014079 0.000006396 -0.000003361 11 1 -0.000000390 0.000008004 0.000012463 12 35 -0.000005195 -0.000009263 0.000008718 13 1 -0.000017588 -0.000000342 0.000004620 14 6 0.000004836 -0.000030586 -0.000038127 15 1 -0.000004361 -0.000009720 0.000012369 16 1 -0.000013869 0.000025257 -0.000004349 17 1 0.000005138 0.000004340 0.000022491 ------------------------------------------------------------------- Cartesian Forces: Max 0.001547123 RMS 0.000392309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000962957 RMS 0.000167754 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.06D-06 DEPred=-2.01D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.6127D-01 5.5395D-02 Trust test= 1.02D+00 RLast= 1.85D-02 DXMaxT set to 5.12D-01 ITU= 1 1 0 Eigenvalues --- 0.00116 0.01174 0.01678 0.02002 0.02169 Eigenvalues --- 0.02222 0.02289 0.02417 0.02546 0.02766 Eigenvalues --- 0.03045 0.06524 0.06762 0.12146 0.13228 Eigenvalues --- 0.14173 0.14685 0.15477 0.15874 0.16045 Eigenvalues --- 0.17093 0.18299 0.21535 0.22164 0.22754 Eigenvalues --- 0.24176 0.24342 0.24962 0.30570 0.32179 Eigenvalues --- 0.33880 0.34152 0.34792 0.35477 0.35745 Eigenvalues --- 0.35830 0.36101 0.36462 0.42785 0.44546 Eigenvalues --- 0.46915 0.48298 0.48572 0.903511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.57790159D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99180 0.00820 Iteration 1 RMS(Cart)= 0.00022959 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28511 -0.00002 -0.00000 -0.00001 -0.00001 2.28510 R2 2.85835 0.00003 -0.00000 0.00009 0.00009 2.85844 R3 2.85433 -0.00000 0.00000 -0.00005 -0.00005 2.85428 R4 2.63442 -0.00001 -0.00000 -0.00002 -0.00002 2.63439 R5 2.63358 0.00000 0.00000 0.00002 0.00002 2.63360 R6 2.62185 0.00001 0.00000 0.00002 0.00002 2.62187 R7 2.04519 -0.00000 0.00000 -0.00001 -0.00001 2.04518 R8 2.62210 -0.00002 -0.00000 -0.00004 -0.00004 2.62206 R9 3.62416 -0.00001 -0.00001 -0.00003 -0.00004 3.62412 R10 2.62836 0.00001 0.00000 0.00003 0.00003 2.62839 R11 2.04353 0.00001 0.00000 0.00002 0.00002 2.04355 R12 2.62685 0.00001 -0.00000 0.00001 0.00001 2.62686 R13 2.04719 -0.00000 -0.00000 -0.00001 -0.00001 2.04718 R14 2.04793 -0.00001 0.00000 -0.00002 -0.00002 2.04791 R15 2.05726 0.00000 0.00000 -0.00000 -0.00000 2.05726 R16 2.06701 0.00000 -0.00000 0.00002 0.00002 2.06703 R17 2.06737 -0.00000 0.00000 -0.00000 -0.00000 2.06737 A1 2.10758 -0.00003 0.00000 -0.00012 -0.00012 2.10745 A2 2.13990 -0.00001 0.00000 -0.00008 -0.00008 2.13982 A3 2.03568 0.00005 -0.00000 0.00020 0.00020 2.03588 A4 2.08781 0.00001 -0.00000 0.00005 0.00004 2.08786 A5 2.10135 -0.00002 0.00001 -0.00010 -0.00010 2.10125 A6 2.09402 0.00001 -0.00000 0.00006 0.00006 2.09408 A7 2.08016 0.00000 0.00000 -0.00000 0.00000 2.08016 A8 2.10381 -0.00002 0.00000 -0.00013 -0.00012 2.10368 A9 2.09914 0.00002 -0.00000 0.00013 0.00013 2.09927 A10 2.12095 -0.00001 0.00000 -0.00005 -0.00005 2.12091 A11 2.07920 0.00001 -0.00000 0.00004 0.00004 2.07923 A12 2.08304 -0.00000 -0.00000 0.00001 0.00001 2.08305 A13 2.07363 0.00001 -0.00000 0.00006 0.00006 2.07369 A14 2.10242 0.00000 0.00000 0.00005 0.00005 2.10248 A15 2.10713 -0.00001 0.00000 -0.00012 -0.00011 2.10702 A16 2.10468 -0.00000 0.00000 -0.00002 -0.00001 2.10466 A17 2.08476 -0.00001 0.00000 -0.00012 -0.00012 2.08464 A18 2.09375 0.00002 -0.00000 0.00013 0.00013 2.09388 A19 2.09284 -0.00001 0.00000 -0.00005 -0.00005 2.09279 A20 2.09668 0.00001 -0.00000 0.00006 0.00006 2.09674 A21 2.09355 -0.00000 0.00000 -0.00001 -0.00001 2.09355 A22 1.92354 -0.00001 0.00000 -0.00005 -0.00005 1.92350 A23 1.91976 0.00004 -0.00001 0.00025 0.00024 1.92000 A24 1.91601 0.00000 -0.00000 -0.00001 -0.00001 1.91600 A25 1.92315 -0.00002 0.00001 -0.00012 -0.00011 1.92304 A26 1.92203 0.00001 -0.00000 0.00015 0.00015 1.92218 A27 1.85837 -0.00003 0.00000 -0.00023 -0.00023 1.85814 D1 1.46608 -0.00096 0.00000 0.00000 -0.00000 1.46608 D2 -1.67773 -0.00062 -0.00005 0.00006 0.00001 -1.67772 D3 -1.68381 -0.00052 -0.00002 0.00027 0.00025 -1.68356 D4 1.45557 -0.00017 -0.00007 0.00033 0.00026 1.45583 D5 0.00978 0.00023 0.00002 0.00031 0.00033 0.01012 D6 2.13364 0.00023 0.00003 0.00030 0.00032 2.13396 D7 -2.11021 0.00022 0.00003 0.00016 0.00018 -2.11003 D8 -3.12334 -0.00022 0.00004 0.00004 0.00008 -3.12327 D9 -0.99949 -0.00023 0.00005 0.00002 0.00007 -0.99942 D10 1.03985 -0.00023 0.00005 -0.00012 -0.00007 1.03978 D11 -3.13542 0.00017 -0.00004 -0.00031 -0.00035 -3.13577 D12 -0.00745 0.00021 -0.00003 0.00007 0.00003 -0.00741 D13 0.00838 -0.00017 0.00000 -0.00037 -0.00037 0.00801 D14 3.13635 -0.00014 0.00002 0.00000 0.00002 3.13637 D15 3.12832 -0.00018 0.00004 0.00026 0.00030 3.12861 D16 0.00277 -0.00020 0.00004 0.00018 0.00022 0.00299 D17 -0.01550 0.00017 -0.00001 0.00032 0.00031 -0.01519 D18 -3.14104 0.00015 -0.00001 0.00025 0.00023 -3.14081 D19 0.00062 0.00007 0.00000 0.00026 0.00026 0.00088 D20 3.14142 0.00005 0.00000 0.00008 0.00008 3.14149 D21 -3.12739 0.00004 -0.00001 -0.00011 -0.00012 -3.12751 D22 0.01341 0.00001 -0.00001 -0.00029 -0.00031 0.01310 D23 -0.00246 0.00003 -0.00001 -0.00009 -0.00010 -0.00256 D24 3.13820 -0.00001 -0.00001 0.00020 0.00019 3.13839 D25 3.13993 0.00006 -0.00000 0.00009 0.00009 3.14002 D26 -0.00260 0.00002 -0.00000 0.00038 0.00038 -0.00222 D27 -0.00474 -0.00003 0.00000 0.00003 0.00004 -0.00470 D28 3.13731 -0.00005 0.00001 0.00003 0.00004 3.13736 D29 3.13779 0.00001 0.00000 -0.00026 -0.00025 3.13754 D30 -0.00334 -0.00002 0.00001 -0.00026 -0.00025 -0.00359 D31 0.01371 -0.00007 0.00000 -0.00015 -0.00014 0.01357 D32 3.13928 -0.00004 0.00001 -0.00008 -0.00007 3.13922 D33 -3.12834 -0.00005 -0.00001 -0.00014 -0.00015 -3.12849 D34 -0.00277 -0.00002 -0.00000 -0.00007 -0.00007 -0.00284 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001101 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-4.514192D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5126 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3941 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3876 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0938 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7552 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.6071 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.6358 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.6229 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3985 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9785 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1843 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.5393 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.2718 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5218 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1291 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3491 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8102 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.46 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7297 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5891 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4478 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9632 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9107 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.1311 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.9517 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2109 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.994 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.779 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1886 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1242 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4767 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 84.0002 -DE/DX = -0.001 ! ! D2 D(1,2,3,8) -96.1268 -DE/DX = -0.0006 ! ! D3 D(14,2,3,4) -96.4752 -DE/DX = -0.0005 ! ! D4 D(14,2,3,8) 83.3978 -DE/DX = -0.0002 ! ! D5 D(1,2,14,15) 0.5606 -DE/DX = 0.0002 ! ! D6 D(1,2,14,16) 122.2485 -DE/DX = 0.0002 ! ! D7 D(1,2,14,17) -120.9062 -DE/DX = 0.0002 ! ! D8 D(3,2,14,15) -178.9544 -DE/DX = -0.0002 ! ! D9 D(3,2,14,16) -57.2665 -DE/DX = -0.0002 ! ! D10 D(3,2,14,17) 59.5788 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) -179.6463 -DE/DX = 0.0002 ! ! D12 D(2,3,4,13) -0.4267 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) 0.48 -DE/DX = -0.0002 ! ! D14 D(8,3,4,13) 179.6997 -DE/DX = -0.0001 ! ! D15 D(2,3,8,7) 179.2392 -DE/DX = -0.0002 ! ! D16 D(2,3,8,9) 0.1588 -DE/DX = -0.0002 ! ! D17 D(4,3,8,7) -0.8881 -DE/DX = 0.0002 ! ! D18 D(4,3,8,9) -179.9685 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 0.0357 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) 179.9899 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.1861 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.7681 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1411 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8054 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.9047 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.1488 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.2715 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.7549 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.7822 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1914 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.7857 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) 179.8678 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.2408 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.1587 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01410189 RMS(Int)= 0.00899476 Iteration 2 RMS(Cart)= 0.00019498 RMS(Int)= 0.00899355 Iteration 3 RMS(Cart)= 0.00000213 RMS(Int)= 0.00899355 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899355 Iteration 1 RMS(Cart)= 0.00812847 RMS(Int)= 0.00517359 Iteration 2 RMS(Cart)= 0.00468119 RMS(Int)= 0.00577086 Iteration 3 RMS(Cart)= 0.00269385 RMS(Int)= 0.00655654 Iteration 4 RMS(Cart)= 0.00154958 RMS(Int)= 0.00710760 Iteration 5 RMS(Cart)= 0.00089116 RMS(Int)= 0.00744955 Iteration 6 RMS(Cart)= 0.00051243 RMS(Int)= 0.00765325 Iteration 7 RMS(Cart)= 0.00029464 RMS(Int)= 0.00777251 Iteration 8 RMS(Cart)= 0.00016940 RMS(Int)= 0.00784175 Iteration 9 RMS(Cart)= 0.00009740 RMS(Int)= 0.00788177 Iteration 10 RMS(Cart)= 0.00005600 RMS(Int)= 0.00790485 Iteration 11 RMS(Cart)= 0.00003219 RMS(Int)= 0.00791814 Iteration 12 RMS(Cart)= 0.00001851 RMS(Int)= 0.00792579 Iteration 13 RMS(Cart)= 0.00001064 RMS(Int)= 0.00793019 Iteration 14 RMS(Cart)= 0.00000612 RMS(Int)= 0.00793272 Iteration 15 RMS(Cart)= 0.00000352 RMS(Int)= 0.00793418 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00793502 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00793550 Iteration 18 RMS(Cart)= 0.00000067 RMS(Int)= 0.00793577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.345587 -1.603036 0.890373 2 6 0 -0.102935 -0.566674 1.464684 3 6 0 1.221494 -0.361299 2.165931 4 6 0 2.294461 0.187691 1.465203 5 6 0 3.500207 0.388017 2.121713 6 6 0 3.660110 0.061317 3.460652 7 6 0 2.578842 -0.471932 4.154130 8 6 0 1.359589 -0.672690 3.517376 9 1 0 0.523273 -1.086835 4.068278 10 1 0 2.691808 -0.729186 5.200384 11 1 0 4.608219 0.222919 3.955027 12 35 0 4.977281 1.135915 1.153735 13 1 0 2.194674 0.441754 0.417916 14 6 0 -1.113980 0.548766 1.587473 15 1 0 -2.039153 0.274842 1.083210 16 1 0 -1.308373 0.763342 2.642375 17 1 0 -0.706527 1.467089 1.154228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209445 0.000000 3 C 2.371646 1.512627 0.000000 4 C 3.241448 2.513280 1.394155 0.000000 5 C 4.502291 3.784938 2.399159 1.387429 0.000000 6 C 5.042025 4.305668 2.793162 2.421319 1.387466 7 C 4.525902 3.799214 2.409889 2.783218 2.391474 8 C 3.267157 2.522650 1.393714 2.413640 2.766807 9 H 3.334735 2.727894 2.152402 3.396693 3.850512 10 H 5.344677 4.668239 3.391912 3.866539 3.373406 11 H 6.104622 5.387044 3.874543 3.399109 2.148486 12 Br 5.992006 5.366945 4.167988 2.862458 1.917832 13 H 3.295043 2.718761 2.155813 1.082273 2.147144 14 C 2.388854 1.510462 2.572406 3.429693 4.647792 15 H 2.536095 2.145370 3.494107 4.351290 5.637003 16 H 3.097775 2.146854 2.809278 3.833735 4.851227 17 H 3.102510 2.144038 2.843205 3.277117 4.449386 6 7 8 9 10 6 C 0.000000 7 C 1.390830 0.000000 8 C 2.415447 1.390085 0.000000 9 H 3.395174 2.147286 1.083712 0.000000 10 H 2.142235 1.083322 2.147211 2.472270 0.000000 11 H 1.081403 2.154259 3.398125 4.291278 2.475894 12 Br 2.865583 4.164139 4.684608 5.768307 5.007730 13 H 3.398600 3.865450 3.397942 4.295964 4.948761 14 C 5.151538 4.611559 3.366752 3.392665 5.400954 15 H 6.178950 5.595900 4.286541 4.163030 6.351471 16 H 5.084117 4.349913 3.153702 2.968380 4.977198 17 H 5.134521 4.853129 3.798942 4.065295 5.722209 11 12 13 14 15 11 H 0.000000 12 Br 2.969345 0.000000 13 H 4.287685 2.960775 0.000000 14 C 6.201214 6.134846 3.510912 0.000000 15 H 7.241380 7.069425 4.289029 1.088697 0.000000 16 H 6.084503 6.470264 4.162088 1.093915 1.789879 17 H 6.135060 5.693448 3.163927 1.094092 1.789522 16 17 16 H 0.000000 17 H 1.752729 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9069701 0.4598005 0.3982318 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.6578443120 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.10D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.024649 -0.003524 0.023258 Rot= 0.999989 -0.002306 -0.001108 -0.004051 Ang= -0.55 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) = -2958.54090273 A.U. after 12 cycles NFock= 12 Conv=0.87D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001143257 0.001182018 -0.002269559 2 6 -0.002729030 -0.004645610 0.005976935 3 6 -0.000110534 0.005239655 -0.000968805 4 6 0.000526853 -0.001559709 -0.000190401 5 6 0.000211643 -0.000118523 -0.000060748 6 6 0.000018966 0.000210473 -0.000020815 7 6 -0.000123331 0.000136662 -0.000111634 8 6 0.000002543 -0.001475959 -0.000316510 9 1 0.000031782 -0.000144315 -0.000094893 10 1 -0.000046170 0.000031234 0.000000251 11 1 0.000017243 -0.000051326 -0.000021628 12 35 0.000020824 -0.000009661 -0.000010823 13 1 0.000094198 0.000046016 -0.000039682 14 6 0.000887464 0.001180518 -0.001774284 15 1 0.000105229 0.000003990 -0.000093425 16 1 0.000283167 -0.000306402 -0.000091643 17 1 -0.000334105 0.000280940 0.000087666 ------------------------------------------------------------------- Cartesian Forces: Max 0.005976935 RMS 0.001481735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744284 RMS 0.000474664 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00116 0.01173 0.01678 0.02002 0.02169 Eigenvalues --- 0.02222 0.02289 0.02418 0.02547 0.02768 Eigenvalues --- 0.03050 0.06524 0.06761 0.12147 0.13227 Eigenvalues --- 0.14173 0.14685 0.15477 0.15874 0.16045 Eigenvalues --- 0.17091 0.18299 0.21534 0.22150 0.22754 Eigenvalues --- 0.24174 0.24345 0.24939 0.30571 0.32179 Eigenvalues --- 0.33871 0.34152 0.34789 0.35474 0.35744 Eigenvalues --- 0.35830 0.36100 0.36456 0.42781 0.44535 Eigenvalues --- 0.46913 0.48297 0.48570 0.903511000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.42495623D-04 EMin= 1.15660791D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03957893 RMS(Int)= 0.00066223 Iteration 2 RMS(Cart)= 0.00101144 RMS(Int)= 0.00012360 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00012360 Iteration 1 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000523 Iteration 2 RMS(Cart)= 0.00000472 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00000662 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000718 Iteration 5 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28552 -0.00016 0.00000 -0.00082 -0.00082 2.28470 R2 2.85845 0.00003 0.00000 0.00161 0.00161 2.86006 R3 2.85436 0.00007 0.00000 -0.00093 -0.00093 2.85343 R4 2.63457 0.00014 0.00000 -0.00061 -0.00057 2.63400 R5 2.63374 -0.00021 0.00000 -0.00042 -0.00039 2.63335 R6 2.62186 0.00006 0.00000 0.00041 0.00041 2.62227 R7 2.04520 0.00004 0.00000 0.00010 0.00010 2.04530 R8 2.62193 -0.00006 0.00000 -0.00026 -0.00029 2.62164 R9 3.62418 0.00002 0.00000 -0.00005 -0.00005 3.62413 R10 2.62829 0.00014 0.00000 0.00027 0.00023 2.62852 R11 2.04356 -0.00000 0.00000 0.00009 0.00009 2.04364 R12 2.62688 -0.00005 0.00000 0.00012 0.00012 2.62700 R13 2.04718 -0.00001 0.00000 -0.00003 -0.00003 2.04716 R14 2.04792 -0.00002 0.00000 -0.00025 -0.00025 2.04767 R15 2.05734 -0.00005 0.00000 -0.00007 -0.00007 2.05727 R16 2.06720 -0.00020 0.00000 0.00024 0.00024 2.06744 R17 2.06753 0.00008 0.00000 -0.00018 -0.00018 2.06735 A1 2.10849 0.00000 0.00000 -0.00192 -0.00237 2.10612 A2 2.13779 0.00028 0.00000 0.00279 0.00234 2.14013 A3 2.03547 -0.00018 0.00000 0.00192 0.00147 2.03694 A4 2.08785 0.00078 0.00000 0.00348 0.00303 2.09088 A5 2.10129 -0.00085 0.00000 -0.00332 -0.00377 2.09751 A6 2.09335 0.00010 0.00000 0.00169 0.00137 2.09472 A7 2.08044 0.00003 0.00000 -0.00052 -0.00046 2.07997 A8 2.10348 0.00009 0.00000 0.00100 0.00097 2.10445 A9 2.09916 -0.00012 0.00000 -0.00041 -0.00044 2.09872 A10 2.12092 -0.00012 0.00000 -0.00022 -0.00023 2.12070 A11 2.07922 0.00006 0.00000 0.00002 0.00003 2.07925 A12 2.08304 0.00005 0.00000 0.00020 0.00020 2.08324 A13 2.07356 -0.00000 0.00000 0.00042 0.00036 2.07392 A14 2.10253 -0.00001 0.00000 0.00027 0.00029 2.10282 A15 2.10709 0.00001 0.00000 -0.00067 -0.00064 2.10644 A16 2.10466 0.00012 0.00000 0.00012 0.00009 2.10475 A17 2.08463 -0.00003 0.00000 -0.00078 -0.00077 2.08387 A18 2.09389 -0.00010 0.00000 0.00067 0.00068 2.09457 A19 2.09303 -0.00012 0.00000 -0.00076 -0.00072 2.09231 A20 2.09653 0.00001 0.00000 -0.00022 -0.00025 2.09628 A21 2.09348 0.00011 0.00000 0.00107 0.00104 2.09452 A22 1.92342 -0.00011 0.00000 0.00057 0.00057 1.92399 A23 1.92005 -0.00067 0.00000 -0.00102 -0.00102 1.91903 A24 1.91598 0.00078 0.00000 0.00125 0.00125 1.91723 A25 1.92304 0.00025 0.00000 -0.00047 -0.00047 1.92257 A26 1.92223 -0.00022 0.00000 0.00136 0.00135 1.92359 A27 1.85813 -0.00004 0.00000 -0.00176 -0.00176 1.85638 D1 1.57079 -0.00174 0.00000 0.00000 0.00001 1.57080 D2 -1.61097 -0.00068 0.00000 0.05308 0.05308 -1.55789 D3 -1.62706 0.00031 0.00000 0.05460 0.05454 -1.57252 D4 1.47436 0.00137 0.00000 0.10768 0.10761 1.58197 D5 -0.01442 0.00112 0.00000 0.01949 0.01954 0.00512 D6 2.10941 0.00093 0.00000 0.01861 0.01865 2.12806 D7 -2.13457 0.00095 0.00000 0.01661 0.01666 -2.11792 D8 -3.09873 -0.00097 0.00000 -0.03594 -0.03598 -3.13471 D9 -0.97490 -0.00116 0.00000 -0.03682 -0.03687 -1.01177 D10 1.06430 -0.00113 0.00000 -0.03882 -0.03886 1.02544 D11 3.12735 0.00052 0.00000 0.02930 0.02941 -3.12642 D12 -0.02983 0.00057 0.00000 0.03476 0.03485 0.00502 D13 0.02575 -0.00051 0.00000 -0.02342 -0.02345 0.00229 D14 -3.13144 -0.00046 0.00000 -0.01797 -0.01801 3.13374 D15 -3.13433 -0.00047 0.00000 -0.02413 -0.02405 3.12480 D16 0.02558 -0.00055 0.00000 -0.02958 -0.02952 -0.00394 D17 -0.03303 0.00061 0.00000 0.02916 0.02917 -0.00386 D18 3.12688 0.00053 0.00000 0.02371 0.02371 -3.13260 D19 -0.00614 0.00011 0.00000 0.00554 0.00556 -0.00058 D20 3.13676 0.00010 0.00000 0.00232 0.00232 3.13908 D21 -3.13218 0.00006 0.00000 0.00009 0.00012 -3.13206 D22 0.01072 0.00005 0.00000 -0.00314 -0.00312 0.00760 D23 -0.00621 0.00020 0.00000 0.00665 0.00664 0.00043 D24 3.13953 -0.00001 0.00000 0.00254 0.00253 -3.14112 D25 3.13407 0.00020 0.00000 0.00988 0.00989 -3.13923 D26 -0.00337 0.00000 0.00000 0.00577 0.00578 0.00240 D27 -0.00107 -0.00010 0.00000 -0.00093 -0.00093 -0.00200 D28 -3.13986 -0.00021 0.00000 -0.00613 -0.00612 3.13722 D29 3.13637 0.00010 0.00000 0.00319 0.00318 3.13955 D30 -0.00242 -0.00001 0.00000 -0.00201 -0.00200 -0.00442 D31 0.02065 -0.00030 0.00000 -0.01694 -0.01692 0.00373 D32 -3.13924 -0.00022 0.00000 -0.01151 -0.01147 3.13248 D33 -3.12377 -0.00019 0.00000 -0.01171 -0.01171 -3.13548 D34 -0.00046 -0.00010 0.00000 -0.00628 -0.00626 -0.00672 Item Value Threshold Converged? Maximum Force 0.001681 0.000450 NO RMS Force 0.000368 0.000300 NO Maximum Displacement 0.111737 0.001800 NO RMS Displacement 0.039654 0.001200 NO Predicted change in Energy=-2.279355D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.348096 -1.622355 0.949502 2 6 0 -0.117435 -0.573560 1.504955 3 6 0 1.208818 -0.341313 2.196139 4 6 0 2.273786 0.208619 1.484627 5 6 0 3.489368 0.399133 2.126212 6 6 0 3.667725 0.055507 3.458406 7 6 0 2.598067 -0.492338 4.158719 8 6 0 1.371227 -0.689873 3.535542 9 1 0 0.546785 -1.125208 4.087738 10 1 0 2.728304 -0.767815 5.198290 11 1 0 4.622263 0.211603 3.942165 12 35 0 4.955073 1.152011 1.144956 13 1 0 2.159792 0.475892 0.442035 14 6 0 -1.114836 0.559122 1.552166 15 1 0 -2.028757 0.278049 1.031655 16 1 0 -1.337331 0.817558 2.591699 17 1 0 -0.681350 1.454967 1.097880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209010 0.000000 3 C 2.370476 1.513479 0.000000 4 C 3.242390 2.515979 1.393855 0.000000 5 C 4.494128 3.786966 2.398762 1.387647 0.000000 6 C 5.023609 4.305709 2.792312 2.421221 1.387311 7 C 4.500655 3.797764 2.409262 2.783392 2.391699 8 C 3.242406 2.520501 1.393510 2.414156 2.767429 9 H 3.300984 2.723283 2.151959 3.396736 3.850973 10 H 5.314760 4.666549 3.391703 3.866691 3.373226 11 H 6.084728 5.387134 3.873749 3.399242 2.148559 12 Br 5.988231 5.370059 4.167665 2.862633 1.917806 13 H 3.309028 2.723400 2.156167 1.082325 2.147117 14 C 2.389546 1.509969 2.573879 3.407370 4.642609 15 H 2.538287 2.145321 3.495930 4.326879 5.626937 16 H 3.102994 2.145779 2.825301 3.825778 4.867112 17 H 3.098868 2.144442 2.829405 3.230446 4.423476 6 7 8 9 10 6 C 0.000000 7 C 1.390950 0.000000 8 C 2.415667 1.390146 0.000000 9 H 3.395647 2.147864 1.083578 0.000000 10 H 2.141861 1.083308 2.147665 2.473879 0.000000 11 H 1.081449 2.154020 3.398123 4.291594 2.474711 12 Br 2.865595 4.164389 4.685231 5.768769 5.007370 13 H 3.398393 3.865656 3.398621 4.296099 4.948936 14 C 5.173033 4.656752 3.416764 3.468008 5.461200 15 H 6.195850 5.637334 4.331999 4.235823 6.409704 16 H 5.136389 4.433818 3.240289 3.092308 5.083021 17 H 5.142473 4.890329 3.841303 4.135804 5.777531 11 12 13 14 15 11 H 0.000000 12 Br 2.969766 0.000000 13 H 4.287717 2.960545 0.000000 14 C 6.224723 6.112376 3.458686 0.000000 15 H 7.260273 7.039214 4.234471 1.088662 0.000000 16 H 6.140660 6.465236 4.119182 1.094040 1.789659 17 H 6.145260 5.644755 3.075843 1.093995 1.790260 16 17 16 H 0.000000 17 H 1.751599 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8948702 0.4612601 0.3987204 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7224411123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.11D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.032628 -0.012844 0.034602 Rot= 0.999995 0.000479 -0.002437 -0.001862 Ang= 0.36 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 Symmetry not 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) = -2958.54113120 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000096921 -0.000203095 -0.000022434 2 6 0.000389462 -0.000000535 -0.000004213 3 6 -0.000457768 -0.000013507 0.000053385 4 6 -0.000057815 0.000221113 0.000091354 5 6 -0.000027434 -0.000179602 -0.000176005 6 6 0.000008399 0.000119585 0.000180412 7 6 -0.000015270 -0.000053670 -0.000084770 8 6 0.000283881 0.000021149 0.000126087 9 1 -0.000037842 0.000016149 -0.000011039 10 1 -0.000071024 -0.000032619 0.000009791 11 1 0.000012972 -0.000040809 -0.000077946 12 35 -0.000005480 0.000022566 -0.000007844 13 1 0.000077626 0.000010691 -0.000031045 14 6 -0.000039689 0.000207983 0.000176587 15 1 0.000041368 0.000059128 -0.000077444 16 1 0.000041588 -0.000131668 -0.000015864 17 1 -0.000046052 -0.000022859 -0.000129014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457768 RMS 0.000128613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226548 RMS 0.000070631 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.28D-04 DEPred=-2.28D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-01 DXNew= 8.6127D-01 5.1343D-01 Trust test= 1.00D+00 RLast= 1.71D-01 DXMaxT set to 5.13D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01127 0.01695 0.02017 0.02163 Eigenvalues --- 0.02222 0.02285 0.02462 0.02534 0.02764 Eigenvalues --- 0.03042 0.06533 0.06759 0.12148 0.13243 Eigenvalues --- 0.14201 0.14586 0.15469 0.15884 0.16043 Eigenvalues --- 0.17170 0.18336 0.21536 0.22215 0.22752 Eigenvalues --- 0.24182 0.24360 0.24961 0.30570 0.32178 Eigenvalues --- 0.33875 0.34145 0.34792 0.35476 0.35745 Eigenvalues --- 0.35830 0.36100 0.36460 0.42784 0.44552 Eigenvalues --- 0.46906 0.48298 0.48590 0.903751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.99323575D-06 EMin= 1.15575523D-03 Quartic linear search produced a step of 0.04102. Iteration 1 RMS(Cart)= 0.00384267 RMS(Int)= 0.00000884 Iteration 2 RMS(Cart)= 0.00001009 RMS(Int)= 0.00000562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000562 Iteration 1 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28470 0.00021 -0.00003 0.00020 0.00016 2.28486 R2 2.86006 -0.00021 0.00007 -0.00084 -0.00077 2.85929 R3 2.85343 0.00008 -0.00004 0.00040 0.00037 2.85379 R4 2.63400 0.00005 -0.00002 0.00017 0.00015 2.63415 R5 2.63335 0.00007 -0.00002 0.00013 0.00011 2.63347 R6 2.62227 -0.00009 0.00002 -0.00021 -0.00019 2.62208 R7 2.04530 0.00002 0.00000 0.00006 0.00007 2.04537 R8 2.62164 0.00008 -0.00001 0.00018 0.00016 2.62180 R9 3.62413 0.00001 -0.00000 -0.00010 -0.00010 3.62403 R10 2.62852 0.00002 0.00001 -0.00000 0.00001 2.62852 R11 2.04364 -0.00003 0.00000 -0.00008 -0.00007 2.04357 R12 2.62700 -0.00009 0.00000 -0.00019 -0.00018 2.62681 R13 2.04716 0.00001 -0.00000 0.00001 0.00001 2.04717 R14 2.04767 0.00002 -0.00001 0.00006 0.00005 2.04771 R15 2.05727 -0.00001 -0.00000 -0.00002 -0.00002 2.05726 R16 2.06744 -0.00005 0.00001 -0.00013 -0.00012 2.06731 R17 2.06735 0.00002 -0.00001 0.00002 0.00001 2.06737 A1 2.10612 0.00009 -0.00010 0.00026 0.00015 2.10626 A2 2.14013 0.00003 0.00010 0.00019 0.00027 2.14040 A3 2.03694 -0.00012 0.00006 -0.00045 -0.00041 2.03652 A4 2.09088 -0.00015 0.00012 -0.00091 -0.00081 2.09007 A5 2.09751 0.00023 -0.00015 0.00130 0.00112 2.09863 A6 2.09472 -0.00008 0.00006 -0.00042 -0.00038 2.09434 A7 2.07997 0.00003 -0.00002 0.00015 0.00013 2.08011 A8 2.10445 0.00007 0.00004 0.00040 0.00044 2.10488 A9 2.09872 -0.00009 -0.00002 -0.00057 -0.00059 2.09813 A10 2.12070 0.00003 -0.00001 0.00016 0.00015 2.12085 A11 2.07925 -0.00003 0.00000 -0.00007 -0.00007 2.07918 A12 2.08324 0.00001 0.00001 -0.00009 -0.00008 2.08316 A13 2.07392 -0.00004 0.00001 -0.00024 -0.00023 2.07369 A14 2.10282 -0.00004 0.00001 -0.00039 -0.00038 2.10244 A15 2.10644 0.00008 -0.00003 0.00063 0.00061 2.10705 A16 2.10475 0.00001 0.00000 0.00003 0.00004 2.10478 A17 2.08387 0.00008 -0.00003 0.00062 0.00058 2.08445 A18 2.09457 -0.00008 0.00003 -0.00065 -0.00062 2.09394 A19 2.09231 0.00006 -0.00003 0.00032 0.00029 2.09259 A20 2.09628 -0.00006 -0.00001 -0.00030 -0.00032 2.09597 A21 2.09452 0.00000 0.00004 -0.00002 0.00002 2.09455 A22 1.92399 0.00003 0.00002 0.00005 0.00007 1.92406 A23 1.91903 -0.00014 -0.00004 -0.00098 -0.00102 1.91801 A24 1.91723 0.00002 0.00005 0.00035 0.00040 1.91764 A25 1.92257 0.00007 -0.00002 0.00021 0.00019 1.92275 A26 1.92359 -0.00009 0.00006 -0.00086 -0.00080 1.92278 A27 1.85638 0.00012 -0.00007 0.00127 0.00119 1.85757 D1 1.57080 0.00005 0.00000 0.00000 -0.00000 1.57080 D2 -1.55789 0.00009 0.00218 0.00302 0.00520 -1.55269 D3 -1.57252 0.00004 0.00224 -0.00105 0.00118 -1.57134 D4 1.58197 0.00008 0.00441 0.00197 0.00638 1.58836 D5 0.00512 -0.00004 0.00080 -0.00558 -0.00478 0.00034 D6 2.12806 -0.00003 0.00077 -0.00594 -0.00517 2.12289 D7 -2.11792 0.00004 0.00068 -0.00477 -0.00408 -2.12200 D8 -3.13471 -0.00003 -0.00148 -0.00451 -0.00599 -3.14070 D9 -1.01177 -0.00002 -0.00151 -0.00486 -0.00638 -1.01815 D10 1.02544 0.00005 -0.00159 -0.00369 -0.00529 1.02015 D11 -3.12642 0.00009 0.00121 0.00498 0.00619 -3.12023 D12 0.00502 0.00003 0.00143 0.00229 0.00372 0.00874 D13 0.00229 0.00006 -0.00096 0.00198 0.00101 0.00331 D14 3.13374 -0.00001 -0.00074 -0.00072 -0.00146 3.13228 D15 3.12480 -0.00008 -0.00099 -0.00431 -0.00529 3.11951 D16 -0.00394 -0.00005 -0.00121 -0.00360 -0.00481 -0.00874 D17 -0.00386 -0.00003 0.00120 -0.00127 -0.00008 -0.00394 D18 -3.13260 -0.00001 0.00097 -0.00056 0.00041 -3.13219 D19 -0.00058 -0.00006 0.00023 -0.00184 -0.00161 -0.00220 D20 3.13908 -0.00002 0.00010 -0.00071 -0.00061 3.13846 D21 -3.13206 0.00001 0.00001 0.00084 0.00084 -3.13122 D22 0.00760 0.00004 -0.00013 0.00197 0.00184 0.00944 D23 0.00043 0.00003 0.00027 0.00096 0.00123 0.00166 D24 -3.14112 -0.00001 0.00010 -0.00103 -0.00092 3.14114 D25 -3.13923 0.00000 0.00041 -0.00017 0.00023 -3.13900 D26 0.00240 -0.00004 0.00024 -0.00216 -0.00192 0.00048 D27 -0.00200 -0.00001 -0.00004 -0.00022 -0.00025 -0.00226 D28 3.13722 -0.00002 -0.00025 -0.00065 -0.00090 3.13631 D29 3.13955 0.00003 0.00013 0.00177 0.00190 3.14145 D30 -0.00442 0.00002 -0.00008 0.00134 0.00125 -0.00316 D31 0.00373 0.00001 -0.00069 0.00039 -0.00031 0.00342 D32 3.13248 -0.00001 -0.00047 -0.00033 -0.00080 3.13168 D33 -3.13548 0.00002 -0.00048 0.00082 0.00034 -3.13514 D34 -0.00672 -0.00001 -0.00026 0.00011 -0.00015 -0.00687 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.015576 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-2.328398D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.346191 -1.623892 0.953651 2 6 0 -0.117497 -0.573493 1.507068 3 6 0 1.207204 -0.337892 2.199200 4 6 0 2.271724 0.211957 1.486804 5 6 0 3.488818 0.399215 2.126259 6 6 0 3.669036 0.054240 3.457945 7 6 0 2.599779 -0.493054 4.159308 8 6 0 1.371796 -0.688368 3.537899 9 1 0 0.547874 -1.123985 4.090699 10 1 0 2.730855 -0.770609 5.198225 11 1 0 4.625231 0.207224 3.939332 12 35 0 4.953850 1.151000 1.143262 13 1 0 2.157267 0.479737 0.444355 14 6 0 -1.115636 0.558990 1.549396 15 1 0 -2.026468 0.278111 1.023413 16 1 0 -1.343805 0.815469 2.588116 17 1 0 -0.680433 1.455350 1.097756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209096 0.000000 3 C 2.370280 1.513071 0.000000 4 C 3.241616 2.515098 1.393932 0.000000 5 C 4.491689 3.786167 2.398835 1.387547 0.000000 6 C 5.020922 4.305554 2.792637 2.421312 1.387398 7 C 4.498196 3.797951 2.409432 2.783332 2.391615 8 C 3.241145 2.521004 1.393571 2.414011 2.767191 9 H 3.300050 2.724134 2.151843 3.396567 3.850755 10 H 5.311564 4.666540 3.391594 3.866638 3.373421 11 H 6.081309 5.386919 3.874032 3.399105 2.148378 12 Br 5.985517 5.368872 4.167632 2.862450 1.917755 13 H 3.309371 2.722720 2.156529 1.082361 2.146698 14 C 2.389965 1.510162 2.573369 3.405666 4.643199 15 H 2.538861 2.145535 3.495507 4.323605 5.625772 16 H 3.101161 2.145160 2.826507 3.827422 4.872456 17 H 3.100680 2.144909 2.827024 3.226858 4.422205 6 7 8 9 10 6 C 0.000000 7 C 1.390953 0.000000 8 C 2.415610 1.390050 0.000000 9 H 3.395621 2.147812 1.083604 0.000000 10 H 2.142227 1.083313 2.147205 2.473236 0.000000 11 H 1.081410 2.154353 3.398246 4.291838 2.475810 12 Br 2.865552 4.164264 4.684941 5.768498 5.007696 13 H 3.398266 3.865619 3.398742 4.296265 4.948904 14 C 5.175946 4.660766 3.420141 3.472447 5.466011 15 H 6.198050 5.641869 4.336464 4.242800 6.415683 16 H 5.144379 4.442154 3.246244 3.098013 5.092265 17 H 5.143100 4.891745 3.842065 4.137561 5.779760 11 12 13 14 15 11 H 0.000000 12 Br 2.969295 0.000000 13 H 4.287187 2.959719 0.000000 14 C 6.228410 6.111798 3.455328 0.000000 15 H 7.263106 7.035704 4.228427 1.088653 0.000000 16 H 6.150214 6.469979 4.118972 1.093975 1.789715 17 H 6.146743 5.642680 3.071042 1.094002 1.789756 16 17 16 H 0.000000 17 H 1.752336 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8936132 0.4614870 0.3988213 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7521288396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.11D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001993 -0.002341 0.002198 Rot= 1.000000 0.000316 -0.000179 0.000019 Ang= 0.04 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) = -2958.54113370 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000058221 -0.000083488 0.000133004 2 6 0.000122328 0.000213148 -0.000169605 3 6 -0.000064256 -0.000295635 0.000049865 4 6 -0.000033543 0.000125185 0.000020908 5 6 -0.000034960 -0.000001806 -0.000012583 6 6 0.000006240 -0.000011517 0.000041166 7 6 0.000006292 -0.000006916 -0.000025244 8 6 0.000076302 0.000022464 0.000022773 9 1 -0.000009637 0.000002033 -0.000009359 10 1 -0.000012423 0.000003349 0.000008577 11 1 -0.000004326 -0.000002945 -0.000004395 12 35 0.000020753 0.000017613 -0.000024303 13 1 0.000014328 0.000016319 -0.000001786 14 6 -0.000026489 0.000048217 0.000006072 15 1 -0.000006210 0.000010606 -0.000013352 16 1 0.000013524 -0.000032071 -0.000000998 17 1 -0.000009701 -0.000024556 -0.000020739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000295635 RMS 0.000069634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000143450 RMS 0.000031121 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.50D-06 DEPred=-2.33D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.6348D-01 5.8107D-02 Trust test= 1.07D+00 RLast= 1.94D-02 DXMaxT set to 5.13D-01 ITU= 1 1 0 Eigenvalues --- 0.00118 0.01106 0.01696 0.02013 0.02156 Eigenvalues --- 0.02223 0.02297 0.02522 0.02544 0.02762 Eigenvalues --- 0.03031 0.06525 0.06703 0.12138 0.13164 Eigenvalues --- 0.14027 0.14285 0.15429 0.15813 0.16033 Eigenvalues --- 0.16823 0.18095 0.21456 0.21999 0.22808 Eigenvalues --- 0.24196 0.24339 0.24996 0.30587 0.32184 Eigenvalues --- 0.33918 0.34162 0.34817 0.35507 0.35749 Eigenvalues --- 0.35837 0.36101 0.36533 0.42793 0.44540 Eigenvalues --- 0.46833 0.48301 0.48534 0.902911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.80593365D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92971 0.07029 Iteration 1 RMS(Cart)= 0.00066478 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28486 0.00002 -0.00001 0.00005 0.00004 2.28490 R2 2.85929 -0.00002 0.00005 -0.00021 -0.00016 2.85913 R3 2.85379 0.00002 -0.00003 0.00012 0.00010 2.85389 R4 2.63415 0.00003 -0.00001 0.00012 0.00011 2.63426 R5 2.63347 0.00001 -0.00001 0.00000 -0.00000 2.63346 R6 2.62208 -0.00001 0.00001 -0.00005 -0.00003 2.62205 R7 2.04537 0.00000 -0.00000 0.00002 0.00001 2.04538 R8 2.62180 0.00003 -0.00001 0.00011 0.00009 2.62190 R9 3.62403 0.00004 0.00001 0.00022 0.00023 3.62426 R10 2.62852 -0.00001 -0.00000 -0.00003 -0.00003 2.62850 R11 2.04357 -0.00001 0.00001 -0.00003 -0.00002 2.04355 R12 2.62681 -0.00001 0.00001 -0.00005 -0.00004 2.62678 R13 2.04717 0.00001 -0.00000 0.00002 0.00002 2.04718 R14 2.04771 0.00000 -0.00000 0.00002 0.00002 2.04773 R15 2.05726 0.00001 0.00000 0.00002 0.00002 2.05728 R16 2.06731 -0.00001 0.00001 -0.00007 -0.00006 2.06725 R17 2.06737 -0.00002 -0.00000 -0.00002 -0.00002 2.06734 A1 2.10626 -0.00003 -0.00001 -0.00013 -0.00014 2.10613 A2 2.14040 -0.00001 -0.00002 0.00001 -0.00001 2.14039 A3 2.03652 0.00005 0.00003 0.00011 0.00014 2.03667 A4 2.09007 -0.00006 0.00006 -0.00043 -0.00037 2.08970 A5 2.09863 0.00008 -0.00008 0.00059 0.00051 2.09915 A6 2.09434 -0.00003 0.00003 -0.00017 -0.00015 2.09420 A7 2.08011 0.00001 -0.00001 0.00008 0.00007 2.08018 A8 2.10488 0.00001 -0.00003 0.00010 0.00007 2.10496 A9 2.09813 -0.00002 0.00004 -0.00019 -0.00014 2.09798 A10 2.12085 0.00000 -0.00001 0.00001 0.00000 2.12085 A11 2.07918 -0.00002 0.00000 -0.00006 -0.00006 2.07912 A12 2.08316 0.00002 0.00001 0.00005 0.00006 2.08321 A13 2.07369 -0.00001 0.00002 -0.00008 -0.00006 2.07363 A14 2.10244 0.00000 0.00003 -0.00003 -0.00001 2.10244 A15 2.10705 0.00001 -0.00004 0.00011 0.00007 2.10711 A16 2.10478 0.00001 -0.00000 0.00003 0.00003 2.10481 A17 2.08445 0.00001 -0.00004 0.00015 0.00011 2.08456 A18 2.09394 -0.00001 0.00004 -0.00018 -0.00014 2.09381 A19 2.09259 0.00002 -0.00002 0.00012 0.00010 2.09270 A20 2.09597 -0.00002 0.00002 -0.00015 -0.00012 2.09584 A21 2.09455 0.00000 -0.00000 0.00002 0.00002 2.09457 A22 1.92406 0.00002 -0.00000 0.00007 0.00006 1.92413 A23 1.91801 -0.00004 0.00007 -0.00018 -0.00011 1.91790 A24 1.91764 -0.00001 -0.00003 -0.00016 -0.00019 1.91745 A25 1.92275 0.00001 -0.00001 0.00020 0.00019 1.92295 A26 1.92278 -0.00001 0.00006 -0.00031 -0.00025 1.92253 A27 1.85757 0.00003 -0.00008 0.00038 0.00030 1.85787 D1 1.57080 0.00014 0.00000 0.00000 -0.00000 1.57080 D2 -1.55269 0.00009 -0.00037 0.00061 0.00024 -1.55245 D3 -1.57134 0.00008 -0.00008 0.00049 0.00041 -1.57093 D4 1.58836 0.00003 -0.00045 0.00110 0.00065 1.58901 D5 0.00034 -0.00003 0.00034 0.00094 0.00128 0.00162 D6 2.12289 -0.00003 0.00036 0.00112 0.00148 2.12437 D7 -2.12200 -0.00002 0.00029 0.00138 0.00167 -2.12033 D8 -3.14070 0.00003 0.00042 0.00044 0.00086 -3.13984 D9 -1.01815 0.00003 0.00045 0.00062 0.00106 -1.01708 D10 1.02015 0.00004 0.00037 0.00088 0.00125 1.02140 D11 -3.12023 -0.00003 -0.00044 0.00061 0.00017 -3.12006 D12 0.00874 -0.00003 -0.00026 0.00071 0.00044 0.00919 D13 0.00331 0.00002 -0.00007 0.00001 -0.00006 0.00325 D14 3.13228 0.00003 0.00010 0.00011 0.00021 3.13249 D15 3.11951 0.00002 0.00037 -0.00067 -0.00030 3.11922 D16 -0.00874 0.00003 0.00034 -0.00060 -0.00026 -0.00900 D17 -0.00394 -0.00003 0.00001 -0.00006 -0.00005 -0.00399 D18 -3.13219 -0.00002 -0.00003 0.00001 -0.00002 -3.13221 D19 -0.00220 -0.00001 0.00011 0.00004 0.00016 -0.00204 D20 3.13846 -0.00000 0.00004 0.00018 0.00023 3.13869 D21 -3.13122 -0.00001 -0.00006 -0.00005 -0.00011 -3.13133 D22 0.00944 -0.00001 -0.00013 0.00008 -0.00005 0.00940 D23 0.00166 -0.00001 -0.00009 -0.00005 -0.00014 0.00152 D24 3.14114 0.00000 0.00006 -0.00017 -0.00011 3.14104 D25 -3.13900 -0.00001 -0.00002 -0.00019 -0.00021 -3.13921 D26 0.00048 -0.00000 0.00013 -0.00031 -0.00017 0.00031 D27 -0.00226 0.00001 0.00002 0.00001 0.00003 -0.00223 D28 3.13631 0.00001 0.00006 0.00023 0.00029 3.13660 D29 3.14145 -0.00000 -0.00013 0.00012 -0.00001 3.14144 D30 -0.00316 0.00001 -0.00009 0.00034 0.00026 -0.00291 D31 0.00342 0.00001 0.00002 0.00005 0.00007 0.00349 D32 3.13168 0.00001 0.00006 -0.00002 0.00003 3.13172 D33 -3.13514 0.00000 -0.00002 -0.00017 -0.00020 -3.13533 D34 -0.00687 -0.00000 0.00001 -0.00024 -0.00023 -0.00710 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003305 0.001800 NO RMS Displacement 0.000664 0.001200 YES Predicted change in Energy=-8.977395D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.345949 -1.623842 0.953735 2 6 0 -0.117537 -0.573435 1.507298 3 6 0 1.206925 -0.337924 2.199733 4 6 0 2.271364 0.212060 1.487201 5 6 0 3.488588 0.399278 2.126381 6 6 0 3.669196 0.053969 3.457980 7 6 0 2.600093 -0.493449 4.159454 8 6 0 1.371962 -0.688587 3.538326 9 1 0 0.548143 -1.124281 4.091233 10 1 0 2.731217 -0.771063 5.198360 11 1 0 4.625522 0.206840 3.939118 12 35 0 4.953282 1.151629 1.143076 13 1 0 2.156728 0.480242 0.444867 14 6 0 -1.115655 0.559161 1.548939 15 1 0 -2.026686 0.277924 1.023469 16 1 0 -1.343270 0.816590 2.587511 17 1 0 -0.680520 1.454887 1.096007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209115 0.000000 3 C 2.370129 1.512987 0.000000 4 C 3.241211 2.514806 1.393992 0.000000 5 C 4.491301 3.785970 2.398923 1.387529 0.000000 6 C 5.020724 4.305594 2.792766 2.421341 1.387448 7 C 4.498176 3.798137 2.409484 2.783297 2.391604 8 C 3.241300 2.521298 1.393569 2.413960 2.767154 9 H 3.300432 2.724570 2.151772 3.396510 3.850726 10 H 5.311593 4.666733 3.391584 3.866613 3.373479 11 H 6.081071 5.386945 3.874149 3.399115 2.148410 12 Br 5.985059 5.368585 4.167790 2.862498 1.917876 13 H 3.309004 2.722365 2.156634 1.082369 2.146601 14 C 2.390024 1.510214 2.573455 3.405317 4.643065 15 H 2.538987 2.145636 3.495584 4.323496 5.625779 16 H 3.101545 2.145099 2.826087 3.826449 4.871718 17 H 3.100120 2.144807 2.827513 3.226650 4.422379 6 7 8 9 10 6 C 0.000000 7 C 1.390940 0.000000 8 C 2.415600 1.390031 0.000000 9 H 3.395623 2.147814 1.083612 0.000000 10 H 2.142290 1.083323 2.147112 2.473117 0.000000 11 H 1.081399 2.154371 3.398245 4.291857 2.475959 12 Br 2.865748 4.164411 4.685025 5.768591 5.007958 13 H 3.398252 3.865592 3.398750 4.296280 4.948889 14 C 5.176335 4.661497 3.420931 3.473536 5.466826 15 H 6.198392 5.642385 4.336987 4.243477 6.416209 16 H 5.144328 4.442670 3.246859 3.099290 5.092997 17 H 5.144075 4.893173 3.843446 4.139214 5.781358 11 12 13 14 15 11 H 0.000000 12 Br 2.969495 0.000000 13 H 4.287129 2.959556 0.000000 14 C 6.228819 6.111279 3.454517 0.000000 15 H 7.263465 7.035454 4.228080 1.088665 0.000000 16 H 6.150212 6.468787 4.117528 1.093942 1.789817 17 H 6.147762 5.642154 3.069835 1.093990 1.789600 16 17 16 H 0.000000 17 H 1.752496 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8929888 0.4615490 0.3988386 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7458420765 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.11D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000600 0.000206 0.000370 Rot= 1.000000 -0.000054 -0.000039 -0.000055 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) = -2958.54113380 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000067720 -0.000069557 0.000151012 2 6 0.000070922 0.000183723 -0.000200812 3 6 0.000042189 -0.000258286 0.000028509 4 6 -0.000044984 0.000145369 0.000029445 5 6 -0.000007911 -0.000005044 0.000008886 6 6 0.000004059 0.000001193 -0.000004958 7 6 0.000003854 0.000005211 -0.000004960 8 6 0.000007079 0.000002589 -0.000002791 9 1 -0.000002201 0.000003263 -0.000003099 10 1 0.000002362 -0.000000783 -0.000001365 11 1 -0.000000090 0.000000126 0.000002193 12 35 -0.000007393 -0.000003439 0.000002600 13 1 0.000004507 0.000003575 0.000000983 14 6 -0.000002109 0.000001740 -0.000007382 15 1 -0.000000108 -0.000000494 0.000000394 16 1 -0.000000040 -0.000004883 0.000002307 17 1 -0.000002416 -0.000004302 -0.000000961 ------------------------------------------------------------------- Cartesian Forces: Max 0.000258286 RMS 0.000063442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149875 RMS 0.000026574 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.88D-08 DEPred=-8.98D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.54D-03 DXMaxT set to 5.13D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00120 0.01114 0.01697 0.01996 0.02172 Eigenvalues --- 0.02230 0.02296 0.02526 0.02585 0.02754 Eigenvalues --- 0.03036 0.06555 0.06586 0.12112 0.13122 Eigenvalues --- 0.13372 0.14233 0.15433 0.15562 0.15979 Eigenvalues --- 0.16343 0.18193 0.21190 0.21910 0.22746 Eigenvalues --- 0.23764 0.24274 0.25062 0.30577 0.32055 Eigenvalues --- 0.34008 0.34194 0.34761 0.35462 0.35736 Eigenvalues --- 0.35845 0.36107 0.36490 0.42779 0.44453 Eigenvalues --- 0.47261 0.48328 0.48824 0.902781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.24375788D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95942 0.04339 -0.00281 Iteration 1 RMS(Cart)= 0.00010221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28490 0.00000 -0.00000 0.00001 0.00001 2.28491 R2 2.85913 0.00001 0.00000 0.00001 0.00001 2.85914 R3 2.85389 -0.00000 -0.00000 0.00000 -0.00000 2.85389 R4 2.63426 0.00000 -0.00000 0.00002 0.00002 2.63428 R5 2.63346 -0.00001 0.00000 -0.00002 -0.00002 2.63345 R6 2.62205 -0.00001 0.00000 -0.00002 -0.00002 2.62203 R7 2.04538 -0.00000 -0.00000 -0.00000 -0.00000 2.04538 R8 2.62190 -0.00001 -0.00000 -0.00001 -0.00001 2.62188 R9 3.62426 -0.00001 -0.00001 -0.00002 -0.00003 3.62423 R10 2.62850 -0.00001 0.00000 -0.00001 -0.00001 2.62848 R11 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.62678 0.00000 0.00000 0.00000 0.00000 2.62678 R13 2.04718 -0.00000 -0.00000 -0.00000 -0.00000 2.04718 R14 2.04773 -0.00000 -0.00000 0.00000 -0.00000 2.04773 R15 2.05728 0.00000 -0.00000 0.00000 0.00000 2.05728 R16 2.06725 0.00000 0.00000 -0.00000 0.00000 2.06725 R17 2.06734 -0.00000 0.00000 -0.00002 -0.00001 2.06733 A1 2.10613 -0.00001 0.00001 -0.00006 -0.00006 2.10607 A2 2.14039 -0.00001 0.00000 -0.00003 -0.00003 2.14037 A3 2.03667 0.00002 -0.00001 0.00009 0.00008 2.03675 A4 2.08970 -0.00001 0.00001 -0.00012 -0.00010 2.08959 A5 2.09915 0.00002 -0.00002 0.00014 0.00012 2.09927 A6 2.09420 -0.00000 0.00000 -0.00002 -0.00002 2.09418 A7 2.08018 -0.00000 -0.00000 -0.00001 -0.00001 2.08017 A8 2.10496 0.00001 -0.00000 0.00004 0.00004 2.10500 A9 2.09798 -0.00000 0.00000 -0.00003 -0.00003 2.09795 A10 2.12085 0.00001 0.00000 0.00003 0.00003 2.12088 A11 2.07912 -0.00001 0.00000 -0.00004 -0.00004 2.07909 A12 2.08321 -0.00000 -0.00000 0.00001 0.00000 2.08322 A13 2.07363 -0.00001 0.00000 -0.00003 -0.00003 2.07360 A14 2.10244 0.00000 -0.00000 0.00003 0.00003 2.10247 A15 2.10711 0.00000 -0.00000 0.00000 0.00000 2.10712 A16 2.10481 0.00000 -0.00000 0.00001 0.00001 2.10483 A17 2.08456 -0.00000 -0.00000 -0.00001 -0.00001 2.08455 A18 2.09381 0.00000 0.00000 -0.00001 -0.00000 2.09381 A19 2.09270 0.00000 -0.00000 0.00001 0.00001 2.09270 A20 2.09584 -0.00000 0.00000 -0.00004 -0.00003 2.09581 A21 2.09457 0.00000 -0.00000 0.00002 0.00002 2.09459 A22 1.92413 -0.00000 -0.00000 -0.00003 -0.00003 1.92410 A23 1.91790 -0.00001 0.00000 -0.00006 -0.00006 1.91784 A24 1.91745 0.00000 0.00001 0.00002 0.00003 1.91748 A25 1.92295 0.00000 -0.00001 0.00000 -0.00000 1.92294 A26 1.92253 -0.00000 0.00001 -0.00002 -0.00001 1.92252 A27 1.85787 0.00000 -0.00001 0.00008 0.00007 1.85794 D1 1.57080 0.00015 0.00000 0.00000 -0.00000 1.57080 D2 -1.55245 0.00009 0.00000 -0.00007 -0.00007 -1.55252 D3 -1.57093 0.00008 -0.00001 -0.00002 -0.00003 -1.57096 D4 1.58901 0.00002 -0.00001 -0.00009 -0.00010 1.58890 D5 0.00162 -0.00003 -0.00007 -0.00002 -0.00008 0.00154 D6 2.12437 -0.00004 -0.00007 -0.00007 -0.00014 2.12423 D7 -2.12033 -0.00003 -0.00008 0.00001 -0.00007 -2.12040 D8 -3.13984 0.00004 -0.00005 0.00000 -0.00005 -3.13989 D9 -1.01708 0.00003 -0.00006 -0.00005 -0.00011 -1.01719 D10 1.02140 0.00004 -0.00007 0.00003 -0.00004 1.02136 D11 -3.12006 -0.00003 0.00001 -0.00001 -0.00000 -3.12006 D12 0.00919 -0.00003 -0.00001 0.00001 0.00000 0.00919 D13 0.00325 0.00003 0.00001 0.00006 0.00007 0.00332 D14 3.13249 0.00002 -0.00001 0.00008 0.00007 3.13256 D15 3.11922 0.00003 -0.00000 0.00002 0.00001 3.11923 D16 -0.00900 0.00003 -0.00000 -0.00002 -0.00003 -0.00903 D17 -0.00399 -0.00003 0.00000 -0.00006 -0.00005 -0.00404 D18 -3.13221 -0.00002 0.00000 -0.00010 -0.00010 -3.13230 D19 -0.00204 -0.00001 -0.00001 -0.00002 -0.00003 -0.00207 D20 3.13869 -0.00001 -0.00001 -0.00001 -0.00002 3.13867 D21 -3.13133 -0.00001 0.00001 -0.00004 -0.00004 -3.13137 D22 0.00940 -0.00000 0.00001 -0.00003 -0.00002 0.00938 D23 0.00152 -0.00001 0.00001 -0.00003 -0.00002 0.00150 D24 3.14104 0.00000 0.00000 -0.00000 -0.00000 3.14103 D25 -3.13921 -0.00001 0.00001 -0.00004 -0.00003 -3.13924 D26 0.00031 -0.00000 0.00000 -0.00002 -0.00002 0.00029 D27 -0.00223 0.00001 -0.00000 0.00004 0.00003 -0.00220 D28 3.13660 0.00001 -0.00001 0.00003 0.00001 3.13662 D29 3.14144 -0.00000 0.00001 0.00001 0.00002 3.14146 D30 -0.00291 0.00000 -0.00001 0.00000 -0.00001 -0.00291 D31 0.00349 0.00001 -0.00000 0.00001 0.00000 0.00349 D32 3.13172 0.00001 -0.00000 0.00005 0.00004 3.13176 D33 -3.13533 0.00001 0.00001 0.00002 0.00003 -3.13531 D34 -0.00710 0.00000 0.00001 0.00006 0.00007 -0.00704 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-5.294314D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2091 -DE/DX = 0.0 ! ! R2 R(2,3) 1.513 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.394 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3874 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0939 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6722 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.6353 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.6925 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.7308 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.2722 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9886 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1854 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.6053 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.2055 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5157 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.125 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3593 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8104 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4607 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7288 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5968 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4367 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9663 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9026 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.0831 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.0099 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2445 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.8875 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.8615 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1766 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1531 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4481 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0001 -DE/DX = 0.0001 ! ! D2 D(1,2,3,8) -88.9491 -DE/DX = 0.0001 ! ! D3 D(14,2,3,4) -90.0075 -DE/DX = 0.0001 ! ! D4 D(14,2,3,8) 91.0433 -DE/DX = 0.0 ! ! D5 D(1,2,14,15) 0.0927 -DE/DX = 0.0 ! ! D6 D(1,2,14,16) 121.7176 -DE/DX = 0.0 ! ! D7 D(1,2,14,17) -121.4858 -DE/DX = 0.0 ! ! D8 D(3,2,14,15) -179.8995 -DE/DX = 0.0 ! ! D9 D(3,2,14,16) -58.2746 -DE/DX = 0.0 ! ! D10 D(3,2,14,17) 58.522 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -178.766 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.5264 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.1862 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 179.4786 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 178.7179 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.5157 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.2285 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.4622 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1168 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.8337 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.4121 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.5384 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.087 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9681 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.8634 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0177 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1279 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.7142 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.9914 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1666 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.1999 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.4342 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.6413 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.407 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01412262 RMS(Int)= 0.00899627 Iteration 2 RMS(Cart)= 0.00019345 RMS(Int)= 0.00899504 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00899504 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899504 Iteration 1 RMS(Cart)= 0.00814320 RMS(Int)= 0.00517645 Iteration 2 RMS(Cart)= 0.00469153 RMS(Int)= 0.00577402 Iteration 3 RMS(Cart)= 0.00270102 RMS(Int)= 0.00656043 Iteration 4 RMS(Cart)= 0.00155445 RMS(Int)= 0.00711230 Iteration 5 RMS(Cart)= 0.00089441 RMS(Int)= 0.00745495 Iteration 6 RMS(Cart)= 0.00051457 RMS(Int)= 0.00765917 Iteration 7 RMS(Cart)= 0.00029602 RMS(Int)= 0.00777880 Iteration 8 RMS(Cart)= 0.00017029 RMS(Int)= 0.00784829 Iteration 9 RMS(Cart)= 0.00009796 RMS(Int)= 0.00788848 Iteration 10 RMS(Cart)= 0.00005635 RMS(Int)= 0.00791167 Iteration 11 RMS(Cart)= 0.00003241 RMS(Int)= 0.00792503 Iteration 12 RMS(Cart)= 0.00001865 RMS(Int)= 0.00793273 Iteration 13 RMS(Cart)= 0.00001073 RMS(Int)= 0.00793716 Iteration 14 RMS(Cart)= 0.00000617 RMS(Int)= 0.00793971 Iteration 15 RMS(Cart)= 0.00000355 RMS(Int)= 0.00794117 Iteration 16 RMS(Cart)= 0.00000204 RMS(Int)= 0.00794202 Iteration 17 RMS(Cart)= 0.00000117 RMS(Int)= 0.00794250 Iteration 18 RMS(Cart)= 0.00000068 RMS(Int)= 0.00794278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.392746 -1.654171 1.019154 2 6 0 -0.121542 -0.582882 1.510387 3 6 0 1.208716 -0.361892 2.196500 4 6 0 2.262813 0.216187 1.490804 5 6 0 3.478367 0.412095 2.130542 6 6 0 3.664820 0.055758 3.458430 7 6 0 2.602063 -0.507810 4.156776 8 6 0 1.375723 -0.711949 3.534990 9 1 0 0.555555 -1.156101 4.086601 10 1 0 2.736129 -0.788983 5.194349 11 1 0 4.619423 0.216636 3.940386 12 35 0 4.931288 1.195900 1.154342 13 1 0 2.142301 0.497368 0.452558 14 6 0 -1.096153 0.570582 1.533135 15 1 0 -2.023170 0.290223 1.035818 16 1 0 -1.297283 0.867526 2.566715 17 1 0 -0.652899 1.441514 1.041201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209348 0.000000 3 C 2.370825 1.513002 0.000000 4 C 3.282176 2.514765 1.394024 0.000000 5 C 4.526605 3.786016 2.398900 1.387522 0.000000 6 C 5.033663 4.305726 2.792731 2.421346 1.387454 7 C 4.486390 3.798294 2.409437 2.783284 2.391602 8 C 3.216317 2.521405 1.393551 2.413931 2.767139 9 H 3.249089 2.724687 2.151713 3.396479 3.850745 10 H 5.288729 4.666941 3.391532 3.866606 3.373488 11 H 6.095519 5.387103 3.874113 3.399128 2.148430 12 Br 6.040407 5.368605 4.167775 2.862482 1.917888 13 H 3.372924 2.722302 2.156674 1.082377 2.146619 14 C 2.389243 1.510252 2.573322 3.377874 4.616085 15 H 2.537563 2.145627 3.495358 4.310701 5.610721 16 H 3.093879 2.145199 2.815770 3.775726 4.817104 17 H 3.106675 2.144913 2.837711 3.194518 4.394738 6 7 8 9 10 6 C 0.000000 7 C 1.390952 0.000000 8 C 2.415616 1.390036 0.000000 9 H 3.395693 2.147883 1.083615 0.000000 10 H 2.142305 1.083323 2.147116 2.473213 0.000000 11 H 1.081402 2.154388 3.398265 4.291947 2.475982 12 Br 2.865778 4.164435 4.685019 5.768629 5.008007 13 H 3.398286 3.865617 3.398746 4.296277 4.948930 14 C 5.161266 4.660818 3.429647 3.497108 5.471680 15 H 6.186862 5.636490 4.336206 4.248406 6.411629 16 H 5.106525 4.429982 3.252270 3.136579 5.090863 17 H 5.138679 4.909323 3.869328 4.181199 5.805968 11 12 13 14 15 11 H 0.000000 12 Br 2.969555 0.000000 13 H 4.287177 2.959542 0.000000 14 C 6.211920 6.071618 3.414761 0.000000 15 H 7.250240 7.014185 4.211206 1.088709 0.000000 16 H 6.108850 6.395132 4.054309 1.094037 1.789927 17 H 6.140276 5.590731 3.008498 1.094073 1.789733 16 17 16 H 0.000000 17 H 1.752680 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8994901 0.4607996 0.3984177 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7344400191 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.13D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.025576 0.000255 0.024236 Rot= 0.999989 -0.002423 -0.001169 -0.003844 Ang= -0.54 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) = -2958.54107419 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000591528 0.000511198 -0.001235241 2 6 -0.001994651 -0.002957267 0.004810854 3 6 -0.000234658 0.003337479 -0.001091684 4 6 0.000361938 -0.000493745 0.000152321 5 6 0.000183413 -0.000106841 -0.000071545 6 6 -0.000026942 0.000191260 -0.000020467 7 6 -0.000092463 0.000156963 -0.000101473 8 6 0.000118610 -0.001474591 -0.000313143 9 1 0.000036658 -0.000135805 -0.000132772 10 1 -0.000037104 0.000036524 0.000003657 11 1 0.000018000 -0.000049034 -0.000022361 12 35 0.000029164 -0.000005961 -0.000009227 13 1 0.000077144 0.000025514 -0.000019503 14 6 0.000946178 0.001008530 -0.001846672 15 1 0.000112561 -0.000000963 -0.000084560 16 1 0.000259681 -0.000328112 -0.000074275 17 1 -0.000349054 0.000284853 0.000056092 ------------------------------------------------------------------- Cartesian Forces: Max 0.004810854 RMS 0.001075461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001557704 RMS 0.000380486 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00120 0.01112 0.01696 0.01996 0.02172 Eigenvalues --- 0.02230 0.02296 0.02526 0.02586 0.02756 Eigenvalues --- 0.03040 0.06556 0.06586 0.12114 0.13120 Eigenvalues --- 0.13369 0.14236 0.15433 0.15562 0.15979 Eigenvalues --- 0.16345 0.18193 0.21188 0.21902 0.22747 Eigenvalues --- 0.23774 0.24270 0.25043 0.30578 0.32056 Eigenvalues --- 0.34003 0.34193 0.34757 0.35460 0.35735 Eigenvalues --- 0.35844 0.36107 0.36484 0.42776 0.44444 Eigenvalues --- 0.47259 0.48328 0.48822 0.902791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.47324780D-04 EMin= 1.20173732D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04199310 RMS(Int)= 0.00071316 Iteration 2 RMS(Cart)= 0.00109786 RMS(Int)= 0.00012867 Iteration 3 RMS(Cart)= 0.00000061 RMS(Int)= 0.00012867 Iteration 1 RMS(Cart)= 0.00000650 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000461 Iteration 3 RMS(Cart)= 0.00000215 RMS(Int)= 0.00000524 Iteration 4 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000568 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000595 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28534 -0.00008 0.00000 -0.00036 -0.00036 2.28497 R2 2.85916 -0.00014 0.00000 0.00026 0.00026 2.85942 R3 2.85396 0.00008 0.00000 -0.00058 -0.00058 2.85339 R4 2.63432 0.00022 0.00000 0.00007 0.00012 2.63444 R5 2.63343 -0.00015 0.00000 -0.00037 -0.00033 2.63310 R6 2.62204 0.00003 0.00000 -0.00007 -0.00006 2.62198 R7 2.04540 0.00002 0.00000 0.00008 0.00008 2.04547 R8 2.62191 -0.00009 0.00000 -0.00030 -0.00034 2.62157 R9 3.62428 0.00002 0.00000 -0.00036 -0.00036 3.62392 R10 2.62852 0.00008 0.00000 -0.00007 -0.00012 2.62840 R11 2.04355 -0.00000 0.00000 0.00002 0.00002 2.04358 R12 2.62679 -0.00004 0.00000 0.00002 0.00001 2.62680 R13 2.04718 -0.00001 0.00000 -0.00002 -0.00002 2.04716 R14 2.04774 -0.00004 0.00000 -0.00025 -0.00025 2.04748 R15 2.05736 -0.00006 0.00000 -0.00011 -0.00011 2.05725 R16 2.06743 -0.00021 0.00000 0.00006 0.00006 2.06749 R17 2.06750 0.00006 0.00000 -0.00035 -0.00035 2.06715 A1 2.10686 0.00007 0.00000 -0.00234 -0.00280 2.10406 A2 2.13882 0.00018 0.00000 0.00220 0.00174 2.14056 A3 2.03644 -0.00018 0.00000 0.00256 0.00210 2.03854 A4 2.08958 0.00084 0.00000 0.00143 0.00093 2.09052 A5 2.09930 -0.00081 0.00000 -0.00087 -0.00137 2.09793 A6 2.09414 -0.00002 0.00000 0.00038 0.00005 2.09418 A7 2.08011 0.00008 0.00000 -0.00020 -0.00012 2.08000 A8 2.10497 0.00004 0.00000 0.00161 0.00157 2.10654 A9 2.09801 -0.00013 0.00000 -0.00137 -0.00142 2.09659 A10 2.12086 -0.00011 0.00000 0.00033 0.00033 2.12118 A11 2.07910 0.00007 0.00000 -0.00045 -0.00045 2.07865 A12 2.08323 0.00004 0.00000 0.00012 0.00012 2.08335 A13 2.07361 0.00000 0.00000 -0.00025 -0.00031 2.07330 A14 2.10245 -0.00001 0.00000 0.00026 0.00028 2.10274 A15 2.10712 0.00000 0.00000 0.00000 0.00003 2.10715 A16 2.10481 0.00012 0.00000 0.00027 0.00024 2.10505 A17 2.08457 -0.00004 0.00000 -0.00033 -0.00032 2.08425 A18 2.09381 -0.00008 0.00000 0.00006 0.00006 2.09387 A19 2.09264 -0.00007 0.00000 -0.00006 -0.00001 2.09263 A20 2.09577 -0.00004 0.00000 -0.00128 -0.00131 2.09445 A21 2.09467 0.00012 0.00000 0.00142 0.00139 2.09606 A22 1.92402 -0.00011 0.00000 0.00013 0.00013 1.92415 A23 1.91789 -0.00066 0.00000 -0.00242 -0.00242 1.91547 A24 1.91746 0.00079 0.00000 0.00206 0.00206 1.91952 A25 1.92294 0.00024 0.00000 -0.00015 -0.00016 1.92278 A26 1.92258 -0.00023 0.00000 0.00010 0.00009 1.92268 A27 1.85793 -0.00003 0.00000 0.00029 0.00029 1.85823 D1 1.67551 -0.00063 0.00000 0.00000 0.00001 1.67552 D2 -1.48578 0.00003 0.00000 0.05564 0.05566 -1.43012 D3 -1.51438 0.00090 0.00000 0.05489 0.05483 -1.45956 D4 1.60751 0.00156 0.00000 0.11054 0.11048 1.71799 D5 -0.02301 0.00086 0.00000 0.01770 0.01774 -0.00527 D6 2.09966 0.00066 0.00000 0.01601 0.01605 2.11571 D7 -2.14496 0.00070 0.00000 0.01615 0.01619 -2.12877 D8 -3.11534 -0.00070 0.00000 -0.03815 -0.03819 3.12966 D9 -0.99266 -0.00090 0.00000 -0.03984 -0.03988 -1.03255 D10 1.04590 -0.00086 0.00000 -0.03970 -0.03974 1.00616 D11 -3.14017 0.00031 0.00000 0.03375 0.03379 -3.10638 D12 -0.01327 0.00034 0.00000 0.03692 0.03696 0.02369 D13 0.02107 -0.00034 0.00000 -0.02171 -0.02172 -0.00066 D14 -3.13522 -0.00031 0.00000 -0.01854 -0.01856 3.12941 D15 3.13945 -0.00024 0.00000 -0.02745 -0.02742 3.11203 D16 0.01355 -0.00030 0.00000 -0.03298 -0.03296 -0.01942 D17 -0.02190 0.00043 0.00000 0.02835 0.02836 0.00646 D18 3.13539 0.00037 0.00000 0.02282 0.02282 -3.12498 D19 -0.00910 0.00004 0.00000 0.00376 0.00377 -0.00533 D20 3.13394 0.00006 0.00000 0.00164 0.00164 3.13558 D21 -3.13606 0.00001 0.00000 0.00058 0.00059 -3.13546 D22 0.00698 0.00003 0.00000 -0.00154 -0.00153 0.00545 D23 -0.00215 0.00016 0.00000 0.00752 0.00751 0.00537 D24 -3.14100 0.00000 0.00000 0.00167 0.00166 -3.13934 D25 3.13799 0.00014 0.00000 0.00964 0.00964 -3.13555 D26 -0.00086 -0.00001 0.00000 0.00379 0.00379 0.00293 D27 0.00144 -0.00006 0.00000 -0.00085 -0.00086 0.00058 D28 -3.14060 -0.00015 0.00000 -0.00666 -0.00665 3.13593 D29 3.14029 0.00009 0.00000 0.00501 0.00501 -3.13789 D30 -0.00175 0.00000 0.00000 -0.00079 -0.00078 -0.00254 D31 0.01056 -0.00023 0.00000 -0.01701 -0.01701 -0.00644 D32 3.13648 -0.00016 0.00000 -0.01150 -0.01149 3.12499 D33 -3.13058 -0.00015 0.00000 -0.01118 -0.01118 3.14143 D34 -0.00467 -0.00008 0.00000 -0.00567 -0.00566 -0.01033 Item Value Threshold Converged? Maximum Force 0.001670 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.116043 0.001800 NO RMS Displacement 0.042041 0.001200 NO Predicted change in Energy=-2.305416D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.394069 -1.667345 1.080561 2 6 0 -0.136399 -0.584530 1.552977 3 6 0 1.193533 -0.337982 2.231274 4 6 0 2.239741 0.240566 1.514190 5 6 0 3.466714 0.422298 2.135994 6 6 0 3.674018 0.047520 3.455499 7 6 0 2.623095 -0.528781 4.161200 8 6 0 1.387755 -0.726307 3.555277 9 1 0 0.579457 -1.190057 4.108016 10 1 0 2.775317 -0.830116 5.190564 11 1 0 4.636882 0.198968 3.923915 12 35 0 4.907244 1.209221 1.144436 13 1 0 2.104863 0.536181 0.481694 14 6 0 -1.097071 0.578948 1.494940 15 1 0 -2.009402 0.288703 0.976706 16 1 0 -1.330468 0.916581 2.509096 17 1 0 -0.627808 1.426131 0.986349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209156 0.000000 3 C 2.368930 1.513140 0.000000 4 C 3.281024 2.515617 1.394087 0.000000 5 C 4.515108 3.786296 2.398845 1.387491 0.000000 6 C 5.013025 4.305618 2.792873 2.421383 1.387273 7 C 4.459814 3.797465 2.409287 2.783077 2.391172 8 C 3.191343 2.520388 1.393379 2.413869 2.766899 9 H 3.215748 2.721643 2.150647 3.395756 3.850301 10 H 5.257193 4.665881 3.391406 3.866385 3.372977 11 H 6.072747 5.386968 3.874274 3.399234 2.148448 12 Br 6.031802 5.368685 4.167338 2.861919 1.917697 13 H 3.385089 2.725233 2.157710 1.082417 2.145767 14 C 2.389928 1.509947 2.574843 3.353981 4.611250 15 H 2.538939 2.145405 3.496493 4.283272 5.599075 16 H 3.097455 2.143198 2.832260 3.767390 4.836990 17 H 3.103725 2.145999 2.824751 3.147542 4.369723 6 7 8 9 10 6 C 0.000000 7 C 1.390890 0.000000 8 C 2.415731 1.390044 0.000000 9 H 3.396127 2.148621 1.083481 0.000000 10 H 2.142046 1.083312 2.147153 2.474524 0.000000 11 H 1.081415 2.154359 3.398360 4.292550 2.475649 12 Br 2.865556 4.163995 4.684573 5.767936 5.007511 13 H 3.397727 3.865420 3.399270 4.296158 4.948710 14 C 5.185508 4.709102 3.481816 3.573275 5.535205 15 H 6.205146 5.680608 4.384056 4.323658 6.473167 16 H 5.166799 4.522077 3.343996 3.262250 5.205640 17 H 5.148104 4.946689 3.910867 4.248145 5.860661 11 12 13 14 15 11 H 0.000000 12 Br 2.969716 0.000000 13 H 4.286457 2.957288 0.000000 14 C 6.238792 6.047471 3.358702 0.000000 15 H 7.270982 6.979647 4.151320 1.088648 0.000000 16 H 6.174621 6.391947 4.007064 1.094067 1.789805 17 H 6.152413 5.541557 2.917907 1.093888 1.789591 16 17 16 H 0.000000 17 H 1.752750 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8857578 0.4629719 0.3989339 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.9073790511 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.16D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.035810 -0.010288 0.037277 Rot= 0.999995 0.000612 -0.002655 -0.001511 Ang= 0.36 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 Symmetry not 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) = -2958.54130886 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000607024 -0.000471309 0.001186322 2 6 0.000836117 0.000902571 -0.001406959 3 6 0.000028823 -0.001473454 -0.000258484 4 6 -0.000316591 0.001054595 0.000436845 5 6 0.000059957 0.000037018 -0.000133529 6 6 -0.000023681 -0.000004647 0.000027872 7 6 -0.000112958 -0.000134058 0.000072694 8 6 0.000100978 -0.000044162 0.000132044 9 1 0.000032569 -0.000019683 0.000010165 10 1 -0.000022879 0.000002870 0.000016198 11 1 -0.000004954 0.000007533 -0.000023341 12 35 0.000099049 0.000051073 -0.000045897 13 1 -0.000046186 -0.000012650 0.000003337 14 6 0.000006820 0.000018111 0.000037604 15 1 0.000007011 0.000018722 -0.000008346 16 1 -0.000026199 0.000036292 -0.000058073 17 1 -0.000010852 0.000031179 0.000011550 ------------------------------------------------------------------- Cartesian Forces: Max 0.001473454 RMS 0.000425915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001161254 RMS 0.000208834 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.31D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 8.6348D-01 5.2933D-01 Trust test= 1.02D+00 RLast= 1.76D-01 DXMaxT set to 5.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01079 0.01697 0.01994 0.02171 Eigenvalues --- 0.02229 0.02304 0.02524 0.02593 0.02766 Eigenvalues --- 0.03036 0.06554 0.06597 0.12109 0.13116 Eigenvalues --- 0.13379 0.14216 0.15445 0.15558 0.15980 Eigenvalues --- 0.16345 0.18196 0.21191 0.21920 0.22746 Eigenvalues --- 0.23752 0.24267 0.25061 0.30574 0.32071 Eigenvalues --- 0.34006 0.34184 0.34761 0.35461 0.35736 Eigenvalues --- 0.35844 0.36107 0.36489 0.42776 0.44455 Eigenvalues --- 0.47248 0.48323 0.48851 0.902831000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.41129129D-06 EMin= 1.20120332D-03 Quartic linear search produced a step of 0.05774. Iteration 1 RMS(Cart)= 0.00333822 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000814 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000814 Iteration 1 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28497 0.00009 -0.00002 0.00014 0.00012 2.28509 R2 2.85942 -0.00016 0.00002 -0.00060 -0.00059 2.85883 R3 2.85339 0.00010 -0.00003 0.00021 0.00018 2.85357 R4 2.63444 0.00003 0.00001 0.00005 0.00006 2.63450 R5 2.63310 0.00015 -0.00002 0.00039 0.00037 2.63347 R6 2.62198 0.00005 -0.00000 0.00007 0.00007 2.62204 R7 2.04547 -0.00000 0.00000 -0.00000 0.00000 2.04547 R8 2.62157 0.00012 -0.00002 0.00023 0.00020 2.62177 R9 3.62392 0.00012 -0.00002 0.00058 0.00056 3.62448 R10 2.62840 0.00012 -0.00001 0.00026 0.00025 2.62865 R11 2.04358 -0.00001 0.00000 -0.00003 -0.00003 2.04355 R12 2.62680 -0.00009 0.00000 -0.00021 -0.00021 2.62660 R13 2.04716 0.00001 -0.00000 0.00003 0.00003 2.04719 R14 2.04748 -0.00001 -0.00001 -0.00003 -0.00004 2.04744 R15 2.05725 -0.00001 -0.00001 -0.00000 -0.00001 2.05724 R16 2.06749 -0.00004 0.00000 -0.00002 -0.00002 2.06747 R17 2.06715 0.00001 -0.00002 0.00004 0.00002 2.06717 A1 2.10406 0.00007 -0.00016 0.00017 -0.00001 2.10405 A2 2.14056 -0.00001 0.00010 -0.00018 -0.00011 2.14046 A3 2.03854 -0.00006 0.00012 0.00001 0.00010 2.03865 A4 2.09052 0.00007 0.00005 0.00018 0.00020 2.09071 A5 2.09793 -0.00004 -0.00008 -0.00013 -0.00024 2.09769 A6 2.09418 -0.00001 0.00000 -0.00012 -0.00014 2.09405 A7 2.08000 0.00006 -0.00001 0.00024 0.00024 2.08024 A8 2.10654 -0.00008 0.00009 -0.00047 -0.00039 2.10615 A9 2.09659 0.00002 -0.00008 0.00023 0.00015 2.09674 A10 2.12118 -0.00011 0.00002 -0.00037 -0.00036 2.12083 A11 2.07865 0.00009 -0.00003 0.00034 0.00032 2.07897 A12 2.08335 0.00002 0.00001 0.00003 0.00004 2.08339 A13 2.07330 0.00008 -0.00002 0.00034 0.00032 2.07361 A14 2.10274 -0.00006 0.00002 -0.00032 -0.00030 2.10244 A15 2.10715 -0.00002 0.00000 -0.00002 -0.00002 2.10713 A16 2.10505 -0.00004 0.00001 -0.00021 -0.00020 2.10485 A17 2.08425 0.00004 -0.00002 0.00023 0.00022 2.08447 A18 2.09387 -0.00000 0.00000 -0.00002 -0.00001 2.09386 A19 2.09263 0.00002 -0.00000 0.00013 0.00013 2.09276 A20 2.09445 0.00002 -0.00008 0.00013 0.00006 2.09451 A21 2.09606 -0.00004 0.00008 -0.00027 -0.00019 2.09587 A22 1.92415 -0.00000 0.00001 0.00009 0.00010 1.92425 A23 1.91547 0.00009 -0.00014 0.00057 0.00043 1.91590 A24 1.91952 0.00002 0.00012 0.00019 0.00031 1.91983 A25 1.92278 -0.00003 -0.00001 -0.00041 -0.00042 1.92236 A26 1.92268 -0.00002 0.00001 0.00001 0.00002 1.92269 A27 1.85823 -0.00005 0.00002 -0.00046 -0.00045 1.85778 D1 1.67552 0.00116 0.00000 0.00000 0.00000 1.67552 D2 -1.43012 0.00080 0.00321 0.00209 0.00531 -1.42481 D3 -1.45956 0.00066 0.00317 -0.00109 0.00207 -1.45749 D4 1.71799 0.00030 0.00638 0.00100 0.00738 1.72536 D5 -0.00527 -0.00028 0.00102 -0.00441 -0.00338 -0.00865 D6 2.11571 -0.00026 0.00093 -0.00449 -0.00356 2.11215 D7 -2.12877 -0.00026 0.00093 -0.00461 -0.00367 -2.13244 D8 3.12966 0.00024 -0.00220 -0.00329 -0.00549 3.12417 D9 -1.03255 0.00025 -0.00230 -0.00337 -0.00568 -1.03822 D10 1.00616 0.00025 -0.00229 -0.00349 -0.00578 1.00038 D11 -3.10638 -0.00018 0.00195 0.00185 0.00381 -3.10257 D12 0.02369 -0.00021 0.00213 0.00182 0.00396 0.02765 D13 -0.00066 0.00018 -0.00125 -0.00023 -0.00149 -0.00215 D14 3.12941 0.00015 -0.00107 -0.00027 -0.00134 3.12807 D15 3.11203 0.00017 -0.00158 -0.00236 -0.00394 3.10808 D16 -0.01942 0.00022 -0.00190 -0.00152 -0.00342 -0.02283 D17 0.00646 -0.00019 0.00164 -0.00027 0.00137 0.00783 D18 -3.12498 -0.00014 0.00132 0.00058 0.00189 -3.12309 D19 -0.00533 -0.00007 0.00022 0.00042 0.00064 -0.00469 D20 3.13558 -0.00005 0.00009 0.00032 0.00042 3.13600 D21 -3.13546 -0.00004 0.00003 0.00046 0.00049 -3.13497 D22 0.00545 -0.00002 -0.00009 0.00036 0.00027 0.00572 D23 0.00537 -0.00003 0.00043 -0.00009 0.00034 0.00571 D24 -3.13934 0.00001 0.00010 0.00001 0.00011 -3.13923 D25 -3.13555 -0.00006 0.00056 0.00001 0.00057 -3.13498 D26 0.00293 -0.00001 0.00022 0.00011 0.00033 0.00326 D27 0.00058 0.00003 -0.00005 -0.00043 -0.00048 0.00010 D28 3.13593 0.00006 -0.00038 0.00015 -0.00024 3.13570 D29 -3.13789 -0.00002 0.00029 -0.00053 -0.00024 -3.13813 D30 -0.00254 0.00002 -0.00005 0.00004 -0.00000 -0.00254 D31 -0.00644 0.00008 -0.00098 0.00061 -0.00037 -0.00682 D32 3.12499 0.00004 -0.00066 -0.00024 -0.00090 3.12409 D33 3.14143 0.00005 -0.00065 0.00003 -0.00062 3.14081 D34 -0.01033 0.00000 -0.00033 -0.00082 -0.00114 -0.01147 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.012860 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-1.370767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.393528 -1.668491 1.085910 2 6 0 -0.136916 -0.584280 1.555851 3 6 0 1.192364 -0.335028 2.233746 4 6 0 2.238427 0.242737 1.515761 5 6 0 3.466479 0.422851 2.135983 6 6 0 3.674961 0.046326 3.454918 7 6 0 2.624609 -0.530325 4.161438 8 6 0 1.388399 -0.725945 3.556926 9 1 0 0.580876 -1.190686 4.109924 10 1 0 2.777903 -0.833164 5.190216 11 1 0 4.638561 0.196587 3.922165 12 35 0 4.906873 1.209425 1.143376 13 1 0 2.102256 0.539082 0.483645 14 6 0 -1.097651 0.578981 1.492320 15 1 0 -2.007422 0.288230 0.969901 16 1 0 -1.336464 0.917494 2.504911 17 1 0 -0.626320 1.426207 0.985695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209217 0.000000 3 C 2.368692 1.512829 0.000000 4 C 3.280968 2.515515 1.394117 0.000000 5 C 4.513980 3.786201 2.399070 1.387526 0.000000 6 C 5.010528 4.305173 2.792844 2.421267 1.387381 7 C 4.456842 3.797106 2.409453 2.783230 2.391602 8 C 3.188977 2.520109 1.393574 2.413969 2.767170 9 H 3.212852 2.721440 2.150839 3.395859 3.850539 10 H 5.253672 4.665481 3.391576 3.866551 3.373434 11 H 6.069990 5.386499 3.874229 3.399052 2.148353 12 Br 6.031579 5.369107 4.167951 2.862475 1.917994 13 H 3.386006 2.724970 2.157505 1.082417 2.145888 14 C 2.389997 1.510042 2.574742 3.353062 4.611937 15 H 2.539069 2.145556 3.496339 4.281036 5.598345 16 H 3.096774 2.143585 2.835016 3.770087 4.842421 17 H 3.105059 2.146312 2.822622 3.144574 4.368167 6 7 8 9 10 6 C 0.000000 7 C 1.391020 0.000000 8 C 2.415610 1.389934 0.000000 9 H 3.395967 2.148389 1.083460 0.000000 10 H 2.142306 1.083326 2.147057 2.474224 0.000000 11 H 1.081399 2.154450 3.398238 4.292387 2.475962 12 Br 2.865944 4.164632 4.685140 5.768465 5.008153 13 H 3.397745 3.865572 3.399256 4.296114 4.948876 14 C 5.187806 4.712745 3.485093 3.577852 5.539721 15 H 6.206715 5.684334 4.387807 4.329691 6.478266 16 H 5.174537 4.531044 3.351493 3.270579 5.215715 17 H 5.148024 4.947919 3.911787 4.250442 5.862720 11 12 13 14 15 11 H 0.000000 12 Br 2.969765 0.000000 13 H 4.286440 2.958121 0.000000 14 C 6.241354 6.047605 3.355357 0.000000 15 H 7.272782 6.977547 4.145941 1.088642 0.000000 16 H 6.182980 6.396738 4.006683 1.094058 1.789529 17 H 6.152543 5.539682 2.912760 1.093898 1.789605 16 17 16 H 0.000000 17 H 1.752458 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852231 0.4629755 0.3988713 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8662719621 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.16D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001503 -0.001135 0.002479 Rot= 1.000000 0.000174 -0.000178 -0.000020 Ang= 0.03 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) = -2958.54131030 A.U. after 9 cycles NFock= 9 Conv=0.95D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000603687 -0.000423979 0.001335573 2 6 0.000714597 0.001125346 -0.001705459 3 6 0.000296005 -0.001898235 -0.000053474 4 6 -0.000391259 0.001183692 0.000410197 5 6 0.000029572 0.000008821 -0.000023608 6 6 -0.000004833 0.000001320 -0.000003427 7 6 -0.000033921 -0.000004296 0.000003939 8 6 0.000041473 0.000001080 0.000030595 9 1 0.000001238 -0.000006174 -0.000001316 10 1 0.000000950 0.000003053 -0.000003281 11 1 0.000006824 -0.000003381 -0.000004810 12 35 -0.000012122 -0.000004247 0.000013009 13 1 -0.000017260 -0.000002151 -0.000006042 14 6 -0.000029877 0.000023795 0.000029099 15 1 -0.000000298 0.000002708 -0.000004531 16 1 -0.000000862 -0.000002956 -0.000011712 17 1 0.000003459 -0.000004399 -0.000004752 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898235 RMS 0.000493856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270949 RMS 0.000221121 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.44D-06 DEPred=-1.37D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.9022D-01 5.1457D-02 Trust test= 1.05D+00 RLast= 1.72D-02 DXMaxT set to 5.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00120 0.01059 0.01696 0.02003 0.02166 Eigenvalues --- 0.02223 0.02305 0.02526 0.02594 0.02771 Eigenvalues --- 0.03049 0.06550 0.06593 0.12119 0.13094 Eigenvalues --- 0.13354 0.14255 0.15439 0.15558 0.16015 Eigenvalues --- 0.16343 0.18277 0.21254 0.21866 0.22728 Eigenvalues --- 0.23494 0.24248 0.24825 0.30510 0.31757 Eigenvalues --- 0.33943 0.34152 0.34766 0.35461 0.35739 Eigenvalues --- 0.35863 0.36104 0.36479 0.42765 0.44447 Eigenvalues --- 0.47170 0.48383 0.48783 0.903681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.92326489D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03377 -0.03377 Iteration 1 RMS(Cart)= 0.00014358 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28509 -0.00001 0.00000 -0.00001 -0.00001 2.28508 R2 2.85883 -0.00003 -0.00002 -0.00010 -0.00012 2.85871 R3 2.85357 0.00003 0.00001 0.00010 0.00011 2.85367 R4 2.63450 -0.00001 0.00000 -0.00003 -0.00003 2.63447 R5 2.63347 0.00002 0.00001 0.00006 0.00007 2.63355 R6 2.62204 0.00000 0.00000 0.00001 0.00002 2.62206 R7 2.04547 0.00001 0.00000 0.00002 0.00002 2.04549 R8 2.62177 0.00000 0.00001 -0.00002 -0.00001 2.62176 R9 3.62448 -0.00002 0.00002 -0.00013 -0.00011 3.62437 R10 2.62865 0.00001 0.00001 0.00002 0.00003 2.62868 R11 2.04355 0.00000 -0.00000 0.00001 0.00001 2.04356 R12 2.62660 -0.00002 -0.00001 -0.00006 -0.00006 2.62653 R13 2.04719 -0.00000 0.00000 -0.00001 -0.00001 2.04718 R14 2.04744 0.00000 -0.00000 0.00001 0.00000 2.04745 R15 2.05724 0.00000 -0.00000 0.00000 0.00000 2.05724 R16 2.06747 -0.00001 -0.00000 -0.00003 -0.00003 2.06744 R17 2.06717 0.00000 0.00000 0.00001 0.00001 2.06717 A1 2.10405 0.00001 -0.00000 0.00004 0.00004 2.10409 A2 2.14046 -0.00000 -0.00000 -0.00003 -0.00003 2.14042 A3 2.03865 0.00000 0.00000 -0.00001 -0.00000 2.03864 A4 2.09071 0.00001 0.00001 0.00002 0.00003 2.09074 A5 2.09769 0.00001 -0.00001 0.00006 0.00005 2.09774 A6 2.09405 -0.00000 -0.00000 -0.00008 -0.00009 2.09396 A7 2.08024 0.00001 0.00001 0.00008 0.00009 2.08033 A8 2.10615 -0.00002 -0.00001 -0.00014 -0.00015 2.10600 A9 2.09674 0.00001 0.00000 0.00005 0.00006 2.09680 A10 2.12083 -0.00001 -0.00001 -0.00004 -0.00005 2.12077 A11 2.07897 0.00001 0.00001 0.00004 0.00005 2.07902 A12 2.08339 -0.00000 0.00000 0.00000 0.00000 2.08339 A13 2.07361 0.00001 0.00001 -0.00000 0.00001 2.07362 A14 2.10244 -0.00001 -0.00001 -0.00002 -0.00003 2.10241 A15 2.10713 0.00000 -0.00000 0.00002 0.00002 2.10715 A16 2.10485 -0.00000 -0.00001 0.00001 0.00000 2.10485 A17 2.08447 -0.00000 0.00001 -0.00002 -0.00001 2.08446 A18 2.09386 0.00000 -0.00000 0.00001 0.00001 2.09387 A19 2.09276 -0.00000 0.00000 0.00003 0.00004 2.09280 A20 2.09451 0.00000 0.00000 -0.00003 -0.00002 2.09448 A21 2.09587 0.00000 -0.00001 -0.00001 -0.00002 2.09585 A22 1.92425 0.00000 0.00000 0.00000 0.00000 1.92426 A23 1.91590 0.00001 0.00001 0.00005 0.00006 1.91596 A24 1.91983 -0.00001 0.00001 -0.00008 -0.00007 1.91976 A25 1.92236 -0.00000 -0.00001 0.00003 0.00001 1.92237 A26 1.92269 -0.00000 0.00000 -0.00004 -0.00004 1.92265 A27 1.85778 0.00000 -0.00002 0.00005 0.00004 1.85782 D1 1.67552 0.00127 0.00000 0.00000 -0.00000 1.67552 D2 -1.42481 0.00081 0.00018 -0.00003 0.00015 -1.42467 D3 -1.45749 0.00069 0.00007 -0.00008 -0.00001 -1.45750 D4 1.72536 0.00023 0.00025 -0.00011 0.00014 1.72550 D5 -0.00865 -0.00030 -0.00011 -0.00015 -0.00027 -0.00891 D6 2.11215 -0.00030 -0.00012 -0.00009 -0.00021 2.11194 D7 -2.13244 -0.00030 -0.00012 -0.00005 -0.00017 -2.13260 D8 3.12417 0.00029 -0.00019 -0.00007 -0.00026 3.12391 D9 -1.03822 0.00030 -0.00019 -0.00001 -0.00020 -1.03842 D10 1.00038 0.00030 -0.00020 0.00004 -0.00016 1.00022 D11 -3.10257 -0.00024 0.00013 0.00009 0.00022 -3.10235 D12 0.02765 -0.00027 0.00013 0.00002 0.00015 0.02780 D13 -0.00215 0.00022 -0.00005 0.00012 0.00007 -0.00207 D14 3.12807 0.00019 -0.00005 0.00005 0.00001 3.12808 D15 3.10808 0.00024 -0.00013 0.00004 -0.00009 3.10799 D16 -0.02283 0.00027 -0.00012 0.00009 -0.00003 -0.02286 D17 0.00783 -0.00022 0.00005 0.00001 0.00005 0.00788 D18 -3.12309 -0.00019 0.00006 0.00006 0.00012 -3.12297 D19 -0.00469 -0.00009 0.00002 -0.00012 -0.00009 -0.00479 D20 3.13600 -0.00006 0.00001 -0.00003 -0.00002 3.13598 D21 -3.13497 -0.00006 0.00002 -0.00004 -0.00003 -3.13500 D22 0.00572 -0.00003 0.00001 0.00004 0.00005 0.00577 D23 0.00571 -0.00004 0.00001 -0.00002 -0.00001 0.00570 D24 -3.13923 0.00001 0.00000 -0.00008 -0.00007 -3.13931 D25 -3.13498 -0.00007 0.00002 -0.00011 -0.00009 -3.13507 D26 0.00326 -0.00002 0.00001 -0.00016 -0.00015 0.00311 D27 0.00010 0.00005 -0.00002 0.00015 0.00014 0.00024 D28 3.13570 0.00007 -0.00001 0.00003 0.00002 3.13571 D29 -3.13813 -0.00001 -0.00001 0.00021 0.00020 -3.13793 D30 -0.00254 0.00002 -0.00000 0.00008 0.00008 -0.00245 D31 -0.00682 0.00008 -0.00001 -0.00015 -0.00016 -0.00697 D32 3.12409 0.00005 -0.00003 -0.00020 -0.00023 3.12386 D33 3.14081 0.00006 -0.00002 -0.00002 -0.00004 3.14077 D34 -0.01147 0.00003 -0.00004 -0.00007 -0.00011 -0.01158 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000574 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.430946D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5128 -DE/DX = 0.0 ! ! R3 R(2,14) 1.51 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3941 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3874 -DE/DX = 0.0 ! ! R9 R(5,12) 1.918 -DE/DX = 0.0 ! ! R10 R(6,7) 1.391 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0939 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5532 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.6391 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.8058 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.7891 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.1886 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.98 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1889 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.6736 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.1344 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5145 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.116 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3695 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8093 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.461 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7294 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5988 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4312 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9691 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9064 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.0065 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.0843 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2515 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.7729 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.9981 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1432 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1621 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4431 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 96.0002 -DE/DX = 0.0013 ! ! D2 D(1,2,3,8) -81.6359 -DE/DX = 0.0008 ! ! D3 D(14,2,3,4) -83.508 -DE/DX = 0.0007 ! ! D4 D(14,2,3,8) 98.8559 -DE/DX = 0.0002 ! ! D5 D(1,2,14,15) -0.4955 -DE/DX = -0.0003 ! ! D6 D(1,2,14,16) 121.0172 -DE/DX = -0.0003 ! ! D7 D(1,2,14,17) -122.1796 -DE/DX = -0.0003 ! ! D8 D(3,2,14,15) 179.0015 -DE/DX = 0.0003 ! ! D9 D(3,2,14,16) -59.4857 -DE/DX = 0.0003 ! ! D10 D(3,2,14,17) 57.3175 -DE/DX = 0.0003 ! ! D11 D(2,3,4,5) -177.764 -DE/DX = -0.0002 ! ! D12 D(2,3,4,13) 1.5842 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -0.1229 -DE/DX = 0.0002 ! ! D14 D(8,3,4,13) 179.2253 -DE/DX = 0.0002 ! ! D15 D(2,3,8,7) 178.0799 -DE/DX = 0.0002 ! ! D16 D(2,3,8,9) -1.3082 -DE/DX = 0.0003 ! ! D17 D(4,3,8,7) 0.4484 -DE/DX = -0.0002 ! ! D18 D(4,3,8,9) -178.9398 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) -0.2688 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.6795 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) -179.6206 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) 0.3278 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3271 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.8649 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.6211 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.1869 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0059 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.6622 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.8016 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1454 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.3905 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 178.9972 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.9551 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.6572 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01413585 RMS(Int)= 0.00899739 Iteration 2 RMS(Cart)= 0.00019213 RMS(Int)= 0.00899614 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00899614 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899614 Iteration 1 RMS(Cart)= 0.00815312 RMS(Int)= 0.00517896 Iteration 2 RMS(Cart)= 0.00469888 RMS(Int)= 0.00577679 Iteration 3 RMS(Cart)= 0.00270638 RMS(Int)= 0.00656386 Iteration 4 RMS(Cart)= 0.00155825 RMS(Int)= 0.00711648 Iteration 5 RMS(Cart)= 0.00089703 RMS(Int)= 0.00745977 Iteration 6 RMS(Cart)= 0.00051633 RMS(Int)= 0.00766448 Iteration 7 RMS(Cart)= 0.00029718 RMS(Int)= 0.00778446 Iteration 8 RMS(Cart)= 0.00017104 RMS(Int)= 0.00785419 Iteration 9 RMS(Cart)= 0.00009844 RMS(Int)= 0.00789454 Iteration 10 RMS(Cart)= 0.00005666 RMS(Int)= 0.00791783 Iteration 11 RMS(Cart)= 0.00003261 RMS(Int)= 0.00793126 Iteration 12 RMS(Cart)= 0.00001877 RMS(Int)= 0.00793900 Iteration 13 RMS(Cart)= 0.00001080 RMS(Int)= 0.00794345 Iteration 14 RMS(Cart)= 0.00000622 RMS(Int)= 0.00794602 Iteration 15 RMS(Cart)= 0.00000358 RMS(Int)= 0.00794749 Iteration 16 RMS(Cart)= 0.00000206 RMS(Int)= 0.00794834 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.00794883 Iteration 18 RMS(Cart)= 0.00000068 RMS(Int)= 0.00794911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.441259 -1.692183 1.154192 2 6 0 -0.141044 -0.592930 1.559495 3 6 0 1.194351 -0.358100 2.230364 4 6 0 2.229580 0.247219 1.519570 5 6 0 3.456202 0.435645 2.140194 6 6 0 3.670698 0.048093 3.455068 7 6 0 2.626808 -0.544300 4.158370 8 6 0 1.392315 -0.748618 3.553311 9 1 0 0.588601 -1.221714 4.104783 10 1 0 2.783318 -0.850660 5.185615 11 1 0 4.632736 0.205970 3.923042 12 35 0 4.884729 1.253039 1.155429 13 1 0 2.086946 0.556350 0.492065 14 6 0 -1.078071 0.588398 1.476091 15 1 0 -2.004667 0.300209 0.982518 16 1 0 -1.288230 0.965976 2.481281 17 1 0 -0.599609 1.407607 0.931299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209446 0.000000 3 C 2.369208 1.512775 0.000000 4 C 3.320868 2.515413 1.394037 0.000000 5 C 4.548632 3.786206 2.398777 1.387545 0.000000 6 C 5.023025 4.305053 2.792345 2.421286 1.387480 7 C 4.444745 3.797041 2.409110 2.783443 2.391907 8 C 3.163555 2.520065 1.393514 2.414292 2.767491 9 H 3.160370 2.721441 2.150862 3.396160 3.850920 10 H 5.230529 4.665518 3.391304 3.866762 3.373714 11 H 6.083990 5.386424 3.873735 3.399049 2.148379 12 Br 6.086090 5.369289 4.167751 2.862532 1.917963 13 H 3.447628 2.724737 2.157459 1.082438 2.146103 14 C 2.389603 1.510137 2.574624 3.325485 4.585194 15 H 2.538374 2.145622 3.496314 4.268499 5.583874 16 H 3.089391 2.143808 2.824774 3.717053 4.786150 17 H 3.111825 2.146406 2.832593 3.113980 4.342319 6 7 8 9 10 6 C 0.000000 7 C 1.391139 0.000000 8 C 2.415663 1.389897 0.000000 9 H 3.396154 2.148500 1.083466 0.000000 10 H 2.142427 1.083321 2.147025 2.474401 0.000000 11 H 1.081407 2.154537 3.398274 4.292591 2.476066 12 Br 2.866026 4.164887 4.685448 5.768865 5.008381 13 H 3.397938 3.865833 3.399511 4.296310 4.949143 14 C 5.172919 4.712087 3.493604 3.600601 5.544528 15 H 6.195712 5.678890 4.387312 4.334724 6.474205 16 H 5.136316 4.518970 3.357738 3.308208 5.214508 17 H 5.143268 4.963234 3.935989 4.289076 5.885845 11 12 13 14 15 11 H 0.000000 12 Br 2.969770 0.000000 13 H 4.286655 2.958550 0.000000 14 C 6.224720 6.008291 3.314614 0.000000 15 H 7.260212 6.957124 4.128856 1.088691 0.000000 16 H 6.141183 6.320263 3.939110 1.094139 1.789642 17 H 6.145884 5.491092 2.852217 1.093996 1.789733 16 17 16 H 0.000000 17 H 1.752621 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8934368 0.4624082 0.3982049 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8783087969 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.18D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.026135 0.004165 0.025154 Rot= 0.999989 -0.002542 -0.001213 -0.003635 Ang= -0.53 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) = -2958.54152360 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000004449 0.000060578 -0.000142765 2 6 -0.001202841 -0.001564514 0.003537508 3 6 -0.000346998 0.001530508 -0.001280105 4 6 0.000189312 0.000532592 0.000548969 5 6 0.000172461 -0.000080219 -0.000078021 6 6 -0.000084073 0.000172136 -0.000024665 7 6 -0.000069458 0.000164463 -0.000097803 8 6 0.000245781 -0.001434742 -0.000290046 9 1 0.000033630 -0.000121825 -0.000170852 10 1 -0.000024836 0.000043054 0.000005633 11 1 0.000021334 -0.000047538 -0.000024859 12 35 0.000034756 -0.000003983 -0.000002350 13 1 0.000062478 -0.000006411 0.000000286 14 6 0.000975347 0.000825668 -0.001869292 15 1 0.000119342 -0.000004676 -0.000076861 16 1 0.000235685 -0.000346079 -0.000057733 17 1 -0.000366369 0.000280988 0.000022957 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537508 RMS 0.000755048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704787 RMS 0.000371480 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00120 0.01057 0.01696 0.02003 0.02166 Eigenvalues --- 0.02223 0.02305 0.02526 0.02594 0.02773 Eigenvalues --- 0.03052 0.06551 0.06592 0.12124 0.13094 Eigenvalues --- 0.13351 0.14258 0.15442 0.15559 0.16015 Eigenvalues --- 0.16348 0.18277 0.21253 0.21857 0.22732 Eigenvalues --- 0.23504 0.24250 0.24806 0.30513 0.31759 Eigenvalues --- 0.33937 0.34152 0.34762 0.35460 0.35738 Eigenvalues --- 0.35862 0.36103 0.36474 0.42764 0.44439 Eigenvalues --- 0.47170 0.48383 0.48782 0.903691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.37203920D-04 EMin= 1.19627546D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04280138 RMS(Int)= 0.00074132 Iteration 2 RMS(Cart)= 0.00114579 RMS(Int)= 0.00013064 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00013064 Iteration 1 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000144 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28552 -0.00001 0.00000 -0.00017 -0.00017 2.28535 R2 2.85873 -0.00030 0.00000 -0.00203 -0.00203 2.85670 R3 2.85374 0.00010 0.00000 0.00063 0.00063 2.85438 R4 2.63435 0.00030 0.00000 0.00004 0.00009 2.63444 R5 2.63336 -0.00008 0.00000 0.00084 0.00088 2.63424 R6 2.62208 0.00001 0.00000 0.00008 0.00009 2.62217 R7 2.04551 -0.00001 0.00000 0.00021 0.00021 2.04572 R8 2.62196 -0.00013 0.00000 -0.00035 -0.00039 2.62157 R9 3.62443 0.00003 0.00000 -0.00096 -0.00096 3.62347 R10 2.62887 0.00003 0.00000 0.00022 0.00017 2.62905 R11 2.04356 0.00000 0.00000 0.00010 0.00010 2.04367 R12 2.62653 -0.00003 0.00000 -0.00072 -0.00073 2.62580 R13 2.04718 -0.00001 0.00000 -0.00010 -0.00010 2.04708 R14 2.04745 -0.00006 0.00000 -0.00027 -0.00027 2.04718 R15 2.05733 -0.00007 0.00000 -0.00013 -0.00013 2.05720 R16 2.06762 -0.00022 0.00000 -0.00034 -0.00034 2.06728 R17 2.06735 0.00004 0.00000 -0.00027 -0.00027 2.06708 A1 2.10461 0.00014 0.00000 -0.00181 -0.00224 2.10237 A2 2.13941 0.00006 0.00000 0.00123 0.00079 2.14020 A3 2.03845 -0.00017 0.00000 0.00251 0.00207 2.04052 A4 2.09073 0.00095 0.00000 0.00218 0.00164 2.09237 A5 2.09776 -0.00080 0.00000 -0.00113 -0.00166 2.09610 A6 2.09468 -0.00015 0.00000 -0.00122 -0.00157 2.09311 A7 2.07990 0.00014 0.00000 0.00114 0.00122 2.08112 A8 2.10617 -0.00001 0.00000 -0.00040 -0.00045 2.10572 A9 2.09704 -0.00013 0.00000 -0.00071 -0.00075 2.09629 A10 2.12071 -0.00011 0.00000 -0.00047 -0.00047 2.12023 A11 2.07905 0.00009 0.00000 0.00040 0.00040 2.07945 A12 2.08343 0.00002 0.00000 0.00007 0.00007 2.08350 A13 2.07378 0.00002 0.00000 0.00008 0.00001 2.07379 A14 2.10232 -0.00002 0.00000 -0.00034 -0.00032 2.10201 A15 2.10708 0.00000 0.00000 0.00027 0.00029 2.10737 A16 2.10482 0.00012 0.00000 0.00004 0.00001 2.10483 A17 2.08450 -0.00005 0.00000 -0.00029 -0.00029 2.08421 A18 2.09386 -0.00007 0.00000 0.00023 0.00024 2.09410 A19 2.09239 -0.00002 0.00000 0.00066 0.00072 2.09311 A20 2.09463 -0.00010 0.00000 -0.00180 -0.00183 2.09279 A21 2.09609 0.00012 0.00000 0.00119 0.00115 2.09725 A22 1.92418 -0.00012 0.00000 0.00004 0.00004 1.92421 A23 1.91601 -0.00064 0.00000 -0.00122 -0.00122 1.91479 A24 1.91974 0.00081 0.00000 0.00176 0.00176 1.92150 A25 1.92237 0.00023 0.00000 -0.00024 -0.00024 1.92213 A26 1.92271 -0.00024 0.00000 -0.00062 -0.00062 1.92208 A27 1.85781 -0.00003 0.00000 0.00029 0.00029 1.85811 D1 1.78023 0.00045 0.00000 0.00000 0.00001 1.78024 D2 -1.35794 0.00071 0.00000 0.05746 0.05749 -1.30045 D3 -1.40085 0.00145 0.00000 0.05370 0.05365 -1.34720 D4 1.74417 0.00170 0.00000 0.11115 0.11113 1.85530 D5 -0.03347 0.00059 0.00000 0.01484 0.01487 -0.01860 D6 2.08736 0.00038 0.00000 0.01377 0.01379 2.10116 D7 -2.15717 0.00044 0.00000 0.01444 0.01446 -2.14271 D8 -3.13472 -0.00043 0.00000 -0.03994 -0.03996 3.10850 D9 -1.01388 -0.00064 0.00000 -0.04102 -0.04104 -1.05492 D10 1.02477 -0.00058 0.00000 -0.04035 -0.04037 0.98440 D11 -3.12249 0.00009 0.00000 0.03585 0.03589 -3.08660 D12 0.00532 0.00010 0.00000 0.03822 0.03825 0.04357 D13 0.01568 -0.00016 0.00000 -0.02150 -0.02150 -0.00581 D14 -3.13969 -0.00016 0.00000 -0.01914 -0.01914 3.12436 D15 3.12818 -0.00000 0.00000 -0.02879 -0.02873 3.09945 D16 -0.00030 -0.00005 0.00000 -0.03314 -0.03308 -0.03338 D17 -0.00998 0.00025 0.00000 0.02879 0.02877 0.01879 D18 -3.13846 0.00020 0.00000 0.02444 0.02442 -3.11404 D19 -0.01182 -0.00002 0.00000 0.00338 0.00339 -0.00842 D20 3.13126 0.00001 0.00000 0.00182 0.00183 3.13308 D21 -3.13970 -0.00002 0.00000 0.00102 0.00105 -3.13866 D22 0.00337 0.00001 0.00000 -0.00053 -0.00052 0.00285 D23 0.00206 0.00011 0.00000 0.00740 0.00740 0.00945 D24 -3.13816 0.00001 0.00000 0.00091 0.00091 -3.13725 D25 -3.14102 0.00008 0.00000 0.00896 0.00897 -3.13205 D26 0.00195 -0.00002 0.00000 0.00247 0.00248 0.00443 D27 0.00388 -0.00003 0.00000 -0.00009 -0.00010 0.00377 D28 -3.14150 -0.00008 0.00000 -0.00637 -0.00637 3.13531 D29 -3.13910 0.00008 0.00000 0.00641 0.00641 -3.13269 D30 -0.00129 0.00002 0.00000 0.00013 0.00014 -0.00116 D31 0.00010 -0.00015 0.00000 -0.01792 -0.01792 -0.01782 D32 3.12856 -0.00011 0.00000 -0.01360 -0.01358 3.11498 D33 -3.13769 -0.00010 0.00000 -0.01161 -0.01161 3.13389 D34 -0.00922 -0.00005 0.00000 -0.00728 -0.00727 -0.01649 Item Value Threshold Converged? Maximum Force 0.001624 0.000450 NO RMS Force 0.000365 0.000300 NO Maximum Displacement 0.119567 0.001800 NO RMS Displacement 0.042830 0.001200 NO Predicted change in Energy=-2.256898D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.443137 -1.699505 1.217464 2 6 0 -0.155794 -0.590006 1.603451 3 6 0 1.177771 -0.330831 2.266534 4 6 0 2.206309 0.273617 1.545271 5 6 0 3.445258 0.445456 2.146009 6 6 0 3.680238 0.038256 3.451192 7 6 0 2.647429 -0.565018 4.161747 8 6 0 1.403954 -0.760411 3.573241 9 1 0 0.612191 -1.253116 4.124548 10 1 0 2.822026 -0.892044 5.179609 11 1 0 4.651387 0.184074 3.904147 12 35 0 4.862075 1.264363 1.146677 13 1 0 2.048225 0.597228 0.524389 14 6 0 -1.078638 0.594246 1.437839 15 1 0 -1.988378 0.293615 0.921030 16 1 0 -1.323391 1.011307 2.419115 17 1 0 -0.574121 1.388769 0.880424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209355 0.000000 3 C 2.366677 1.511703 0.000000 4 C 3.319673 2.515703 1.394083 0.000000 5 C 4.536813 3.786044 2.399718 1.387591 0.000000 6 C 5.001158 4.303952 2.793203 2.420825 1.387274 7 C 4.416725 3.795203 2.409683 2.782776 2.391817 8 C 3.137408 2.518318 1.393980 2.413638 2.767315 9 H 3.124759 2.717618 2.150048 3.394819 3.850459 10 H 5.197295 4.663427 3.391835 3.866043 3.373434 11 H 6.059728 5.385294 3.874650 3.398635 2.148050 12 Br 6.077401 5.369017 4.168072 2.862438 1.917458 13 H 3.458644 2.726096 2.157326 1.082551 2.145784 14 C 2.390339 1.510470 2.575632 3.302305 4.581405 15 H 2.539324 2.145891 3.496400 4.240929 5.572076 16 H 3.093107 2.143080 2.842608 3.710333 4.809864 17 H 3.109370 2.147863 2.819122 3.068611 4.318212 6 7 8 9 10 6 C 0.000000 7 C 1.391231 0.000000 8 C 2.415416 1.389514 0.000000 9 H 3.396169 2.148733 1.083321 0.000000 10 H 2.142292 1.083270 2.146782 2.475257 0.000000 11 H 1.081462 2.154842 3.398143 4.292924 2.476166 12 Br 2.865461 4.164366 4.684713 5.767750 5.007638 13 H 3.397366 3.865260 3.399084 4.295010 4.948513 14 C 5.197077 4.758901 3.543769 3.672881 5.605808 15 H 6.212901 5.721032 4.433183 4.406571 6.533090 16 H 5.200799 4.613998 3.451000 3.432578 5.331750 17 H 5.150952 4.996273 3.972785 4.348705 5.934553 11 12 13 14 15 11 H 0.000000 12 Br 2.969016 0.000000 13 H 4.286014 2.958051 0.000000 14 C 6.251728 5.985474 3.257556 0.000000 15 H 7.279936 6.922570 4.067391 1.088622 0.000000 16 H 6.211892 6.320058 3.889633 1.093959 1.789287 17 H 6.156308 5.444134 2.762245 1.093853 1.789171 16 17 16 H 0.000000 17 H 1.752556 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8811841 0.4647332 0.3985264 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0892436672 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.21D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.035464 -0.006467 0.038389 Rot= 0.999996 0.000638 -0.002650 -0.001139 Ang= 0.34 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 Symmetry not 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) = -2958.54174877 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001113841 -0.000682585 0.002266799 2 6 0.000989043 0.001843217 -0.002797706 3 6 0.000725167 -0.003175264 0.000163832 4 6 -0.000690833 0.002103817 0.000450934 5 6 -0.000155707 -0.000028456 0.000065790 6 6 0.000020449 0.000012051 0.000003136 7 6 0.000108639 -0.000102811 -0.000017472 8 6 -0.000134959 -0.000029114 -0.000047779 9 1 -0.000007180 0.000046896 -0.000002524 10 1 0.000000562 -0.000021458 0.000026022 11 1 -0.000050038 0.000025921 0.000032175 12 35 0.000108143 0.000058763 -0.000113183 13 1 0.000097521 0.000009705 0.000058585 14 6 0.000173846 -0.000070102 -0.000190028 15 1 0.000018201 -0.000018103 0.000024630 16 1 -0.000018228 0.000002939 0.000042148 17 1 -0.000070784 0.000024584 0.000034642 ------------------------------------------------------------------- Cartesian Forces: Max 0.003175264 RMS 0.000828339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002191392 RMS 0.000384783 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-04 DEPred=-2.26D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-01 DXNew= 8.9022D-01 5.3632D-01 Trust test= 9.98D-01 RLast= 1.79D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01062 0.01702 0.01996 0.02173 Eigenvalues --- 0.02225 0.02316 0.02521 0.02591 0.02794 Eigenvalues --- 0.03032 0.06535 0.06591 0.12096 0.13088 Eigenvalues --- 0.13354 0.14180 0.15420 0.15560 0.16017 Eigenvalues --- 0.16314 0.18292 0.21259 0.21862 0.22759 Eigenvalues --- 0.23505 0.24244 0.24827 0.30514 0.31748 Eigenvalues --- 0.33947 0.34159 0.34766 0.35460 0.35738 Eigenvalues --- 0.35861 0.36105 0.36481 0.42759 0.44450 Eigenvalues --- 0.47163 0.48375 0.48783 0.903771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63371722D-06 EMin= 1.19597676D-03 Quartic linear search produced a step of 0.03281. Iteration 1 RMS(Cart)= 0.00221813 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000449 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000449 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28535 0.00017 -0.00001 0.00024 0.00023 2.28558 R2 2.85670 0.00010 -0.00007 0.00028 0.00022 2.85692 R3 2.85438 -0.00010 0.00002 -0.00040 -0.00038 2.85400 R4 2.63444 0.00016 0.00000 0.00039 0.00039 2.63483 R5 2.63424 -0.00007 0.00003 -0.00013 -0.00010 2.63415 R6 2.62217 -0.00004 0.00000 -0.00013 -0.00013 2.62204 R7 2.04572 -0.00007 0.00001 -0.00020 -0.00019 2.04554 R8 2.62157 0.00007 -0.00001 0.00016 0.00014 2.62171 R9 3.62347 0.00016 -0.00003 0.00096 0.00093 3.62440 R10 2.62905 0.00003 0.00001 0.00001 0.00001 2.62906 R11 2.04367 -0.00003 0.00000 -0.00008 -0.00008 2.04359 R12 2.62580 0.00006 -0.00002 0.00016 0.00014 2.62594 R13 2.04708 0.00003 -0.00000 0.00008 0.00008 2.04717 R14 2.04718 -0.00002 -0.00001 -0.00005 -0.00006 2.04713 R15 2.05720 -0.00002 -0.00000 -0.00004 -0.00005 2.05715 R16 2.06728 0.00004 -0.00001 0.00022 0.00021 2.06749 R17 2.06708 -0.00003 -0.00001 -0.00017 -0.00018 2.06690 A1 2.10237 -0.00002 -0.00007 -0.00017 -0.00026 2.10211 A2 2.14020 -0.00005 0.00003 -0.00034 -0.00033 2.13987 A3 2.04052 0.00008 0.00007 0.00051 0.00057 2.04109 A4 2.09237 0.00005 0.00005 0.00026 0.00029 2.09266 A5 2.09610 -0.00010 -0.00005 -0.00060 -0.00067 2.09543 A6 2.09311 0.00010 -0.00005 0.00030 0.00024 2.09335 A7 2.08112 -0.00008 0.00004 -0.00031 -0.00027 2.08085 A8 2.10572 0.00013 -0.00001 0.00075 0.00074 2.10646 A9 2.09629 -0.00005 -0.00002 -0.00044 -0.00046 2.09583 A10 2.12023 0.00001 -0.00002 0.00010 0.00009 2.12032 A11 2.07945 -0.00006 0.00001 -0.00028 -0.00026 2.07919 A12 2.08350 0.00005 0.00000 0.00017 0.00017 2.08368 A13 2.07379 0.00004 0.00000 0.00012 0.00012 2.07391 A14 2.10201 0.00002 -0.00001 0.00014 0.00013 2.10214 A15 2.10737 -0.00005 0.00001 -0.00025 -0.00024 2.10713 A16 2.10483 -0.00001 0.00000 -0.00009 -0.00009 2.10474 A17 2.08421 0.00002 -0.00001 0.00010 0.00009 2.08430 A18 2.09410 -0.00000 0.00001 0.00000 0.00001 2.09411 A19 2.09311 -0.00004 0.00002 -0.00010 -0.00007 2.09304 A20 2.09279 0.00001 -0.00006 -0.00004 -0.00011 2.09269 A21 2.09725 0.00003 0.00004 0.00014 0.00018 2.09742 A22 1.92421 -0.00005 0.00000 -0.00044 -0.00044 1.92377 A23 1.91479 -0.00003 -0.00004 -0.00049 -0.00053 1.91426 A24 1.92150 0.00013 0.00006 0.00129 0.00135 1.92285 A25 1.92213 0.00000 -0.00001 -0.00056 -0.00057 1.92157 A26 1.92208 -0.00002 -0.00002 0.00031 0.00029 1.92237 A27 1.85811 -0.00003 0.00001 -0.00010 -0.00009 1.85802 D1 1.78024 0.00219 0.00000 0.00000 -0.00000 1.78024 D2 -1.30045 0.00142 0.00189 0.00076 0.00265 -1.29780 D3 -1.34720 0.00122 0.00176 -0.00052 0.00123 -1.34597 D4 1.85530 0.00045 0.00365 0.00024 0.00388 1.85918 D5 -0.01860 -0.00047 0.00049 -0.00371 -0.00322 -0.02183 D6 2.10116 -0.00052 0.00045 -0.00501 -0.00456 2.09660 D7 -2.14271 -0.00050 0.00047 -0.00466 -0.00419 -2.14690 D8 3.10850 0.00052 -0.00131 -0.00318 -0.00449 3.10402 D9 -1.05492 0.00047 -0.00135 -0.00447 -0.00582 -1.06074 D10 0.98440 0.00049 -0.00132 -0.00413 -0.00545 0.97895 D11 -3.08660 -0.00042 0.00118 0.00009 0.00127 -3.08534 D12 0.04357 -0.00046 0.00125 0.00051 0.00176 0.04533 D13 -0.00581 0.00035 -0.00071 -0.00070 -0.00141 -0.00722 D14 3.12436 0.00031 -0.00063 -0.00028 -0.00091 3.12345 D15 3.09945 0.00039 -0.00094 -0.00150 -0.00244 3.09701 D16 -0.03338 0.00044 -0.00109 -0.00156 -0.00264 -0.03602 D17 0.01879 -0.00039 0.00094 -0.00073 0.00021 0.01900 D18 -3.11404 -0.00033 0.00080 -0.00080 0.00000 -3.11404 D19 -0.00842 -0.00012 0.00011 0.00105 0.00117 -0.00726 D20 3.13308 -0.00009 0.00006 0.00045 0.00051 3.13359 D21 -3.13866 -0.00009 0.00003 0.00063 0.00066 -3.13799 D22 0.00285 -0.00006 -0.00002 0.00002 0.00001 0.00286 D23 0.00945 -0.00007 0.00024 0.00004 0.00029 0.00974 D24 -3.13725 0.00003 0.00003 0.00048 0.00051 -3.13674 D25 -3.13205 -0.00010 0.00029 0.00065 0.00094 -3.13111 D26 0.00443 0.00000 0.00008 0.00109 0.00117 0.00560 D27 0.00377 0.00004 -0.00000 -0.00151 -0.00151 0.00226 D28 3.13531 0.00012 -0.00021 0.00000 -0.00021 3.13510 D29 -3.13269 -0.00007 0.00021 -0.00195 -0.00174 -3.13442 D30 -0.00116 0.00002 0.00000 -0.00044 -0.00044 -0.00159 D31 -0.01782 0.00019 -0.00059 0.00186 0.00127 -0.01655 D32 3.11498 0.00014 -0.00045 0.00192 0.00148 3.11646 D33 3.13389 0.00011 -0.00038 0.00034 -0.00004 3.13385 D34 -0.01649 0.00005 -0.00024 0.00041 0.00017 -0.01632 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.009539 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-1.030035D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.443361 -1.699668 1.221055 2 6 0 -0.156308 -0.589366 1.605324 3 6 0 1.177468 -0.329066 2.267803 4 6 0 2.206179 0.274529 1.545671 5 6 0 3.445346 0.445665 2.146007 6 6 0 3.680888 0.037507 3.450870 7 6 0 2.648502 -0.566392 4.161522 8 6 0 1.404198 -0.759864 3.573960 9 1 0 0.612175 -1.251792 4.125530 10 1 0 2.823619 -0.894328 5.179048 11 1 0 4.652061 0.183198 3.903718 12 35 0 4.862310 1.264245 1.145673 13 1 0 2.048423 0.598466 0.524947 14 6 0 -1.079105 0.594195 1.436367 15 1 0 -1.986605 0.292588 0.916251 16 1 0 -1.328439 1.009931 2.417174 17 1 0 -0.573949 1.390151 0.881769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209477 0.000000 3 C 2.366711 1.511818 0.000000 4 C 3.320074 2.516191 1.394291 0.000000 5 C 4.536523 3.786230 2.399649 1.387525 0.000000 6 C 4.999928 4.303845 2.793051 2.420894 1.387351 7 C 4.414779 3.794948 2.409654 2.783068 2.391970 8 C 3.135740 2.517891 1.393930 2.413938 2.767425 9 H 3.122615 2.716765 2.149914 3.395022 3.850549 10 H 5.194943 4.663096 3.391855 3.866378 3.373642 11 H 6.058481 5.385154 3.874458 3.398685 2.148161 12 Br 6.077879 5.369700 4.168438 2.862616 1.917949 13 H 3.460487 2.727452 2.157874 1.082451 2.145362 14 C 2.390050 1.510271 2.576008 3.302609 4.582173 15 H 2.538423 2.145379 3.496356 4.239804 5.571519 16 H 3.091277 2.142602 2.845135 3.714008 4.814660 17 H 3.111134 2.148591 2.818557 3.068305 4.317996 6 7 8 9 10 6 C 0.000000 7 C 1.391237 0.000000 8 C 2.415423 1.389587 0.000000 9 H 3.396241 2.148882 1.083292 0.000000 10 H 2.142387 1.083313 2.146892 2.475513 0.000000 11 H 1.081422 2.154669 3.398047 4.292910 2.476031 12 Br 2.866109 4.165036 4.685311 5.768331 5.008375 13 H 3.397152 3.865444 3.399495 4.295399 4.948738 14 C 5.198621 4.761143 3.545360 3.674193 5.608441 15 H 6.213681 5.723097 4.434931 4.408882 6.535936 16 H 5.206485 4.619913 3.455088 3.435092 5.337952 17 H 5.151074 4.996902 3.972849 4.348418 5.935396 11 12 13 14 15 11 H 0.000000 12 Br 2.969795 0.000000 13 H 4.285728 2.957452 0.000000 14 C 6.253239 5.986141 3.257627 0.000000 15 H 7.280715 6.921300 4.065480 1.088597 0.000000 16 H 6.217690 6.325090 3.892688 1.094069 1.789003 17 H 6.156305 5.444117 2.762412 1.093758 1.789254 16 17 16 H 0.000000 17 H 1.752510 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8810344 0.4646639 0.3984221 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0340363730 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.22D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000827 -0.000362 0.001461 Rot= 1.000000 0.000120 -0.000133 0.000044 Ang= 0.02 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) = -2958.54174984 A.U. after 9 cycles NFock= 9 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001083673 -0.000556647 0.002404663 2 6 0.001141738 0.001790855 -0.003087392 3 6 0.000695233 -0.003317403 0.000046282 4 6 -0.000769857 0.002109127 0.000636503 5 6 -0.000035528 -0.000026778 0.000049512 6 6 0.000026925 -0.000002581 -0.000026074 7 6 0.000017171 0.000027247 0.000012912 8 6 -0.000010298 0.000008963 -0.000040457 9 1 0.000003955 0.000003384 -0.000000875 10 1 0.000005939 -0.000011070 -0.000004700 11 1 -0.000004154 0.000002826 0.000011046 12 35 -0.000003994 -0.000002833 -0.000000504 13 1 0.000009910 0.000002447 0.000006425 14 6 0.000023171 -0.000038936 -0.000035049 15 1 -0.000006327 0.000000754 0.000008115 16 1 -0.000005108 0.000007098 0.000008059 17 1 -0.000005105 0.000003548 0.000011534 ------------------------------------------------------------------- Cartesian Forces: Max 0.003317403 RMS 0.000866131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254742 RMS 0.000392131 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 18 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.08D-06 DEPred=-1.03D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-02 DXNew= 9.0198D-01 4.2099D-02 Trust test= 1.04D+00 RLast= 1.40D-02 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00119 0.01036 0.01701 0.01987 0.02151 Eigenvalues --- 0.02233 0.02327 0.02531 0.02610 0.02827 Eigenvalues --- 0.03029 0.06463 0.06593 0.12158 0.13110 Eigenvalues --- 0.13355 0.14077 0.15510 0.15546 0.15972 Eigenvalues --- 0.16419 0.18041 0.21300 0.21867 0.22517 Eigenvalues --- 0.23362 0.24290 0.24978 0.30421 0.31505 Eigenvalues --- 0.33890 0.34132 0.34764 0.35465 0.35743 Eigenvalues --- 0.35893 0.36081 0.36466 0.42801 0.44425 Eigenvalues --- 0.47520 0.48455 0.48871 0.903951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.26499911D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07410 -0.07410 Iteration 1 RMS(Cart)= 0.00028073 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28558 0.00000 0.00002 0.00000 0.00002 2.28560 R2 2.85692 0.00004 0.00002 0.00009 0.00011 2.85703 R3 2.85400 -0.00003 -0.00003 -0.00008 -0.00010 2.85389 R4 2.63483 -0.00002 0.00003 -0.00001 0.00002 2.63485 R5 2.63415 -0.00003 -0.00001 -0.00007 -0.00007 2.63407 R6 2.62204 -0.00000 -0.00001 0.00000 -0.00001 2.62203 R7 2.04554 -0.00001 -0.00001 -0.00001 -0.00003 2.04551 R8 2.62171 -0.00001 0.00001 -0.00005 -0.00004 2.62167 R9 3.62440 -0.00000 0.00007 -0.00003 0.00004 3.62443 R10 2.62906 -0.00001 0.00000 -0.00003 -0.00003 2.62903 R11 2.04359 0.00000 -0.00001 0.00001 -0.00000 2.04359 R12 2.62594 0.00002 0.00001 0.00004 0.00005 2.62599 R13 2.04717 -0.00000 0.00001 -0.00000 0.00000 2.04717 R14 2.04713 -0.00000 -0.00000 -0.00000 -0.00001 2.04712 R15 2.05715 0.00000 -0.00000 0.00001 0.00000 2.05716 R16 2.06749 0.00001 0.00002 0.00003 0.00004 2.06753 R17 2.06690 -0.00001 -0.00001 -0.00001 -0.00003 2.06688 A1 2.10211 -0.00003 -0.00002 -0.00011 -0.00013 2.10198 A2 2.13987 0.00001 -0.00002 -0.00000 -0.00003 2.13985 A3 2.04109 0.00004 0.00004 0.00011 0.00015 2.04124 A4 2.09266 -0.00003 0.00002 -0.00019 -0.00017 2.09249 A5 2.09543 0.00003 -0.00005 0.00021 0.00016 2.09559 A6 2.09335 0.00005 0.00002 -0.00001 0.00001 2.09335 A7 2.08085 -0.00005 -0.00002 -0.00008 -0.00010 2.08075 A8 2.10646 0.00003 0.00005 0.00006 0.00012 2.10657 A9 2.09583 0.00001 -0.00003 0.00002 -0.00002 2.09581 A10 2.12032 0.00003 0.00001 0.00014 0.00014 2.12046 A11 2.07919 -0.00002 -0.00002 -0.00009 -0.00011 2.07908 A12 2.08368 -0.00001 0.00001 -0.00004 -0.00003 2.08364 A13 2.07391 -0.00001 0.00001 -0.00009 -0.00009 2.07382 A14 2.10214 0.00002 0.00001 0.00012 0.00013 2.10226 A15 2.10713 -0.00000 -0.00002 -0.00002 -0.00004 2.10709 A16 2.10474 -0.00001 -0.00001 -0.00000 -0.00001 2.10473 A17 2.08430 0.00000 0.00001 -0.00001 -0.00001 2.08429 A18 2.09411 0.00000 0.00000 0.00001 0.00001 2.09412 A19 2.09304 -0.00001 -0.00001 0.00005 0.00004 2.09308 A20 2.09269 0.00001 -0.00001 -0.00001 -0.00002 2.09267 A21 2.09742 0.00001 0.00001 -0.00004 -0.00002 2.09740 A22 1.92377 0.00000 -0.00003 0.00004 0.00001 1.92378 A23 1.91426 0.00000 -0.00004 -0.00003 -0.00007 1.91418 A24 1.92285 0.00001 0.00010 0.00005 0.00015 1.92300 A25 1.92157 -0.00001 -0.00004 -0.00006 -0.00010 1.92146 A26 1.92237 0.00000 0.00002 0.00005 0.00007 1.92245 A27 1.85802 -0.00001 -0.00001 -0.00005 -0.00006 1.85796 D1 1.78024 0.00225 -0.00000 0.00000 -0.00000 1.78024 D2 -1.29780 0.00144 0.00020 -0.00004 0.00016 -1.29764 D3 -1.34597 0.00122 0.00009 -0.00001 0.00008 -1.34588 D4 1.85918 0.00040 0.00029 -0.00004 0.00024 1.85942 D5 -0.02183 -0.00052 -0.00024 0.00002 -0.00022 -0.02205 D6 2.09660 -0.00053 -0.00034 -0.00005 -0.00039 2.09621 D7 -2.14690 -0.00053 -0.00031 -0.00010 -0.00041 -2.14731 D8 3.10402 0.00053 -0.00033 0.00003 -0.00031 3.10371 D9 -1.06074 0.00053 -0.00043 -0.00004 -0.00048 -1.06122 D10 0.97895 0.00052 -0.00040 -0.00010 -0.00050 0.97845 D11 -3.08534 -0.00043 0.00009 0.00010 0.00019 -3.08514 D12 0.04533 -0.00048 0.00013 0.00000 0.00013 0.04546 D13 -0.00722 0.00038 -0.00010 0.00015 0.00004 -0.00718 D14 3.12345 0.00033 -0.00007 0.00005 -0.00002 3.12343 D15 3.09701 0.00043 -0.00018 0.00001 -0.00017 3.09684 D16 -0.03602 0.00048 -0.00020 0.00002 -0.00018 -0.03620 D17 0.01900 -0.00039 0.00002 -0.00002 -0.00000 0.01899 D18 -3.11404 -0.00033 0.00000 -0.00001 -0.00001 -3.11405 D19 -0.00726 -0.00015 0.00009 -0.00008 0.00000 -0.00725 D20 3.13359 -0.00010 0.00004 -0.00010 -0.00007 3.13353 D21 -3.13799 -0.00010 0.00005 0.00002 0.00006 -3.13793 D22 0.00286 -0.00005 0.00000 -0.00001 -0.00001 0.00285 D23 0.00974 -0.00008 0.00002 -0.00011 -0.00009 0.00966 D24 -3.13674 0.00003 0.00004 0.00004 0.00008 -3.13666 D25 -3.13111 -0.00013 0.00007 -0.00009 -0.00002 -3.13112 D26 0.00560 -0.00002 0.00009 0.00007 0.00015 0.00575 D27 0.00226 0.00008 -0.00011 0.00023 0.00012 0.00239 D28 3.13510 0.00012 -0.00002 -0.00017 -0.00019 3.13491 D29 -3.13442 -0.00003 -0.00013 0.00008 -0.00005 -3.13447 D30 -0.00159 0.00002 -0.00003 -0.00032 -0.00036 -0.00195 D31 -0.01655 0.00015 0.00009 -0.00017 -0.00008 -0.01663 D32 3.11646 0.00010 0.00011 -0.00018 -0.00007 3.11639 D33 3.13385 0.00011 -0.00000 0.00023 0.00023 3.13408 D34 -0.01632 0.00006 0.00001 0.00023 0.00024 -0.01609 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001148 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.850238D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2095 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5118 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3939 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0825 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3874 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4421 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.6058 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.9459 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.9006 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.0593 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9399 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2238 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.6912 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.0821 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4853 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1289 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3858 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8261 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4435 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7298 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5927 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4216 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9838 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9224 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.9022 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.1736 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2241 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.6787 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.1712 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0976 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1439 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4567 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 102.0001 -DE/DX = 0.0023 ! ! D2 D(1,2,3,8) -74.3585 -DE/DX = 0.0014 ! ! D3 D(14,2,3,4) -77.1182 -DE/DX = 0.0012 ! ! D4 D(14,2,3,8) 106.5232 -DE/DX = 0.0004 ! ! D5 D(1,2,14,15) -1.2507 -DE/DX = -0.0005 ! ! D6 D(1,2,14,16) 120.1262 -DE/DX = -0.0005 ! ! D7 D(1,2,14,17) -123.0081 -DE/DX = -0.0005 ! ! D8 D(3,2,14,15) 177.847 -DE/DX = 0.0005 ! ! D9 D(3,2,14,16) -60.7761 -DE/DX = 0.0005 ! ! D10 D(3,2,14,17) 56.0896 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) -176.7767 -DE/DX = -0.0004 ! ! D12 D(2,3,4,13) 2.5973 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -0.4137 -DE/DX = 0.0004 ! ! D14 D(8,3,4,13) 178.9603 -DE/DX = 0.0003 ! ! D15 D(2,3,8,7) 177.4457 -DE/DX = 0.0004 ! ! D16 D(2,3,8,9) -2.0641 -DE/DX = 0.0005 ! ! D17 D(4,3,8,7) 1.0885 -DE/DX = -0.0004 ! ! D18 D(4,3,8,9) -178.4212 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) -0.4157 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.5417 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) -179.7937 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) 0.1637 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.5581 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.722 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.3992 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.3207 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.1297 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.6278 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.5893 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0912 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.9485 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 178.5599 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.5562 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.9353 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01413612 RMS(Int)= 0.00899810 Iteration 2 RMS(Cart)= 0.00019100 RMS(Int)= 0.00899682 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00899682 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899682 Iteration 1 RMS(Cart)= 0.00815379 RMS(Int)= 0.00518032 Iteration 2 RMS(Cart)= 0.00470003 RMS(Int)= 0.00577830 Iteration 3 RMS(Cart)= 0.00270767 RMS(Int)= 0.00656575 Iteration 4 RMS(Cart)= 0.00155942 RMS(Int)= 0.00711881 Iteration 5 RMS(Cart)= 0.00089797 RMS(Int)= 0.00746248 Iteration 6 RMS(Cart)= 0.00051704 RMS(Int)= 0.00766749 Iteration 7 RMS(Cart)= 0.00029769 RMS(Int)= 0.00778768 Iteration 8 RMS(Cart)= 0.00017139 RMS(Int)= 0.00785756 Iteration 9 RMS(Cart)= 0.00009867 RMS(Int)= 0.00789801 Iteration 10 RMS(Cart)= 0.00005681 RMS(Int)= 0.00792137 Iteration 11 RMS(Cart)= 0.00003271 RMS(Int)= 0.00793484 Iteration 12 RMS(Cart)= 0.00001883 RMS(Int)= 0.00794261 Iteration 13 RMS(Cart)= 0.00001084 RMS(Int)= 0.00794708 Iteration 14 RMS(Cart)= 0.00000624 RMS(Int)= 0.00794965 Iteration 15 RMS(Cart)= 0.00000359 RMS(Int)= 0.00795114 Iteration 16 RMS(Cart)= 0.00000207 RMS(Int)= 0.00795199 Iteration 17 RMS(Cart)= 0.00000119 RMS(Int)= 0.00795248 Iteration 18 RMS(Cart)= 0.00000069 RMS(Int)= 0.00795276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.491685 -1.716265 1.291542 2 6 0 -0.160584 -0.596993 1.609400 3 6 0 1.179717 -0.351297 2.264399 4 6 0 2.197123 0.279304 1.549626 5 6 0 3.434994 0.458336 2.150366 6 6 0 3.676877 0.039163 3.450751 7 6 0 2.651074 -0.580072 4.158059 8 6 0 1.408252 -0.781797 3.570097 9 1 0 0.620034 -1.281624 4.120010 10 1 0 2.829726 -0.911717 5.173770 11 1 0 4.646547 0.192279 3.904374 12 35 0 4.840099 1.306998 1.158320 13 1 0 2.032705 0.615877 0.534060 14 6 0 -1.059649 0.601570 1.419689 15 1 0 -1.984780 0.304056 0.928999 16 1 0 -1.278455 1.055429 2.390975 17 1 0 -0.548589 1.366754 0.828250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209724 0.000000 3 C 2.367102 1.511885 0.000000 4 C 3.358361 2.515999 1.394156 0.000000 5 C 4.570041 3.786099 2.398913 1.387540 0.000000 6 C 5.012048 4.303647 2.792078 2.421078 1.387521 7 C 4.402816 3.794913 2.408979 2.783616 2.392415 8 C 3.110435 2.517883 1.393703 2.414654 2.767896 9 H 3.070027 2.716845 2.149895 3.395671 3.851098 10 H 5.172113 4.663232 3.391318 3.866928 3.374072 11 H 6.072139 5.385014 3.873488 3.398837 2.148300 12 Br 6.130725 5.369868 4.167943 2.862621 1.917994 13 H 3.519263 2.727257 2.158028 1.082446 2.145618 14 C 2.389846 1.510252 2.576092 3.275256 4.555899 15 H 2.538201 2.145350 3.496687 4.227777 5.557831 16 H 3.083836 2.142660 2.835050 3.659219 4.757207 17 H 3.118154 2.148731 2.828650 3.040044 4.294432 6 7 8 9 10 6 C 0.000000 7 C 1.391405 0.000000 8 C 2.415549 1.389603 0.000000 9 H 3.396568 2.149127 1.083291 0.000000 10 H 2.142576 1.083316 2.146912 2.475879 0.000000 11 H 1.081424 2.154715 3.398105 4.293216 2.476088 12 Br 2.866310 4.165489 4.685862 5.769014 5.008806 13 H 3.397497 3.866011 3.400140 4.295950 4.949312 14 C 5.184226 4.760715 3.553660 3.695875 5.613412 15 H 6.203529 5.718361 4.434766 4.413841 6.532660 16 H 5.168292 4.608541 3.461810 3.472124 5.337674 17 H 5.147288 5.011547 3.995401 4.383523 5.957179 11 12 13 14 15 11 H 0.000000 12 Br 2.969996 0.000000 13 H 4.286096 2.957838 0.000000 14 C 6.237135 5.947518 3.216706 0.000000 15 H 7.269103 6.901989 4.048876 1.088650 0.000000 16 H 6.175845 6.246553 3.821665 1.094194 1.789086 17 H 6.150722 5.399118 2.704338 1.093841 1.789447 16 17 16 H 0.000000 17 H 1.752637 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8905360 0.4642899 0.3975533 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0672937487 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.22D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.026608 0.007982 0.025842 Rot= 0.999990 -0.002636 -0.001254 -0.003406 Ang= -0.51 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) = -2958.54219701 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000508451 -0.000146985 0.000816330 2 6 -0.000547540 -0.000534754 0.002379659 3 6 -0.000384693 0.000002499 -0.001434385 4 6 0.000017949 0.001389038 0.000886676 5 6 0.000136626 -0.000065261 -0.000043415 6 6 -0.000124286 0.000158482 -0.000042168 7 6 -0.000027067 0.000172364 -0.000090461 8 6 0.000345417 -0.001359572 -0.000292079 9 1 0.000024037 -0.000098177 -0.000203262 10 1 -0.000014378 0.000044213 0.000005663 11 1 0.000022001 -0.000042612 -0.000025256 12 35 0.000047707 -0.000000617 0.000000359 13 1 0.000070971 -0.000043944 0.000027392 14 6 0.000997035 0.000602721 -0.001882975 15 1 0.000123774 -0.000004600 -0.000063743 16 1 0.000208883 -0.000349700 -0.000032377 17 1 -0.000387986 0.000276907 -0.000005959 ------------------------------------------------------------------- Cartesian Forces: Max 0.002379659 RMS 0.000620855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001893151 RMS 0.000431339 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00119 0.01034 0.01701 0.01987 0.02151 Eigenvalues --- 0.02233 0.02328 0.02531 0.02610 0.02828 Eigenvalues --- 0.03030 0.06463 0.06593 0.12161 0.13112 Eigenvalues --- 0.13354 0.14078 0.15516 0.15546 0.15972 Eigenvalues --- 0.16429 0.18043 0.21301 0.21861 0.22537 Eigenvalues --- 0.23369 0.24291 0.24972 0.30425 0.31506 Eigenvalues --- 0.33883 0.34132 0.34760 0.35464 0.35742 Eigenvalues --- 0.35892 0.36080 0.36460 0.42802 0.44418 Eigenvalues --- 0.47520 0.48456 0.48868 0.903961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.06281079D-04 EMin= 1.18566811D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04196725 RMS(Int)= 0.00071274 Iteration 2 RMS(Cart)= 0.00111858 RMS(Int)= 0.00012270 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00012270 Iteration 1 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000231 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28605 0.00006 0.00000 0.00033 0.00033 2.28638 R2 2.85705 -0.00040 0.00000 -0.00141 -0.00141 2.85564 R3 2.85396 0.00010 0.00000 -0.00055 -0.00055 2.85341 R4 2.63457 0.00038 0.00000 0.00071 0.00075 2.63533 R5 2.63372 -0.00004 0.00000 0.00029 0.00033 2.63405 R6 2.62207 -0.00000 0.00000 -0.00010 -0.00010 2.62197 R7 2.04553 -0.00005 0.00000 -0.00027 -0.00027 2.04525 R8 2.62204 -0.00018 0.00000 -0.00067 -0.00071 2.62133 R9 3.62448 0.00003 0.00000 0.00019 0.00019 3.62467 R10 2.62937 -0.00003 0.00000 -0.00018 -0.00022 2.62915 R11 2.04360 0.00000 0.00000 0.00004 0.00004 2.04364 R12 2.62597 -0.00001 0.00000 -0.00013 -0.00014 2.62583 R13 2.04717 -0.00001 0.00000 -0.00000 -0.00000 2.04717 R14 2.04712 -0.00008 0.00000 -0.00041 -0.00041 2.04672 R15 2.05725 -0.00008 0.00000 -0.00017 -0.00017 2.05708 R16 2.06773 -0.00022 0.00000 0.00011 0.00011 2.06784 R17 2.06706 0.00002 0.00000 -0.00059 -0.00059 2.06647 A1 2.10230 0.00016 0.00000 -0.00294 -0.00335 2.09895 A2 2.13926 -0.00005 0.00000 0.00032 -0.00009 2.13917 A3 2.04114 -0.00010 0.00000 0.00416 0.00375 2.04490 A4 2.09247 0.00105 0.00000 0.00140 0.00089 2.09336 A5 2.09560 -0.00079 0.00000 -0.00113 -0.00164 2.09397 A6 2.09482 -0.00026 0.00000 -0.00151 -0.00184 2.09298 A7 2.07995 0.00018 0.00000 0.00028 0.00036 2.08031 A8 2.10692 -0.00004 0.00000 0.00100 0.00096 2.10788 A9 2.09624 -0.00014 0.00000 -0.00126 -0.00130 2.09493 A10 2.12035 -0.00010 0.00000 0.00081 0.00081 2.12116 A11 2.07913 0.00010 0.00000 -0.00064 -0.00064 2.07849 A12 2.08370 -0.00001 0.00000 -0.00017 -0.00017 2.08354 A13 2.07412 0.00002 0.00000 -0.00055 -0.00061 2.07351 A14 2.10211 -0.00002 0.00000 0.00072 0.00074 2.10285 A15 2.10695 -0.00000 0.00000 -0.00016 -0.00014 2.10682 A16 2.10469 0.00011 0.00000 -0.00017 -0.00020 2.10449 A17 2.08436 -0.00006 0.00000 -0.00026 -0.00026 2.08410 A18 2.09412 -0.00005 0.00000 0.00039 0.00040 2.09452 A19 2.09233 0.00004 0.00000 0.00115 0.00122 2.09355 A20 2.09299 -0.00016 0.00000 -0.00230 -0.00233 2.09066 A21 2.09781 0.00012 0.00000 0.00118 0.00115 2.09896 A22 1.92370 -0.00012 0.00000 -0.00042 -0.00043 1.92327 A23 1.91423 -0.00062 0.00000 -0.00176 -0.00176 1.91247 A24 1.92298 0.00083 0.00000 0.00402 0.00402 1.92700 A25 1.92146 0.00021 0.00000 -0.00129 -0.00130 1.92017 A26 1.92251 -0.00026 0.00000 -0.00022 -0.00022 1.92229 A27 1.85796 -0.00003 0.00000 -0.00033 -0.00033 1.85763 D1 1.88495 0.00136 0.00000 0.00000 0.00001 1.88496 D2 -1.23093 0.00127 0.00000 0.05570 0.05572 -1.17521 D3 -1.28918 0.00189 0.00000 0.05199 0.05194 -1.23724 D4 1.87812 0.00180 0.00000 0.10768 0.10766 1.98578 D5 -0.04661 0.00036 0.00000 0.01445 0.01447 -0.03214 D6 2.07163 0.00014 0.00000 0.01143 0.01145 2.08308 D7 -2.17188 0.00022 0.00000 0.01235 0.01237 -2.15951 D8 3.12827 -0.00019 0.00000 -0.03867 -0.03869 3.08958 D9 -1.03668 -0.00041 0.00000 -0.04169 -0.04171 -1.07839 D10 1.00300 -0.00033 0.00000 -0.04077 -0.04079 0.96221 D11 -3.10532 -0.00010 0.00000 0.03446 0.03449 -3.07083 D12 0.02295 -0.00012 0.00000 0.03636 0.03638 0.05934 D13 0.01057 -0.00001 0.00000 -0.02120 -0.02119 -0.01062 D14 3.13885 -0.00003 0.00000 -0.01931 -0.01930 3.11955 D15 3.11699 0.00020 0.00000 -0.02866 -0.02861 3.08838 D16 -0.01367 0.00017 0.00000 -0.03300 -0.03296 -0.04663 D17 0.00114 0.00009 0.00000 0.02707 0.02706 0.02819 D18 -3.12952 0.00005 0.00000 0.02273 0.02271 -3.10682 D19 -0.01429 -0.00007 0.00000 0.00442 0.00443 -0.00986 D20 3.12880 -0.00003 0.00000 0.00175 0.00175 3.13055 D21 3.14054 -0.00005 0.00000 0.00252 0.00254 -3.14011 D22 0.00044 -0.00001 0.00000 -0.00015 -0.00014 0.00030 D23 0.00601 0.00008 0.00000 0.00646 0.00646 0.01248 D24 -3.13551 0.00002 0.00000 0.00175 0.00174 -3.13377 D25 -3.13708 0.00003 0.00000 0.00914 0.00915 -3.12793 D26 0.00459 -0.00002 0.00000 0.00442 0.00443 0.00902 D27 0.00603 0.00000 0.00000 -0.00059 -0.00061 0.00542 D28 3.14088 -0.00003 0.00000 -0.00763 -0.00763 3.13324 D29 -3.13564 0.00006 0.00000 0.00413 0.00413 -3.13151 D30 -0.00079 0.00003 0.00000 -0.00290 -0.00290 -0.00369 D31 -0.00956 -0.00008 0.00000 -0.01610 -0.01611 -0.02567 D32 3.12107 -0.00005 0.00000 -0.01177 -0.01176 3.10931 D33 3.13882 -0.00005 0.00000 -0.00903 -0.00904 3.12978 D34 -0.01374 -0.00002 0.00000 -0.00469 -0.00469 -0.01843 Item Value Threshold Converged? Maximum Force 0.001557 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.121272 0.001800 NO RMS Displacement 0.041952 0.001200 NO Predicted change in Energy=-2.092644D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.494287 -1.716924 1.353794 2 6 0 -0.175516 -0.588754 1.652923 3 6 0 1.163232 -0.322225 2.301191 4 6 0 2.174988 0.306296 1.575867 5 6 0 3.424509 0.467286 2.157159 6 6 0 3.686855 0.028049 3.446507 7 6 0 2.671356 -0.600544 4.160168 8 6 0 1.419029 -0.790550 3.588878 9 1 0 0.641320 -1.307051 4.137922 10 1 0 2.867775 -0.954441 5.165028 11 1 0 4.665065 0.168750 3.885634 12 35 0 4.819152 1.315760 1.150110 13 1 0 1.997452 0.657027 0.567479 14 6 0 -1.060022 0.604647 1.381964 15 1 0 -1.967269 0.291142 0.868566 16 1 0 -1.314518 1.094450 2.326801 17 1 0 -0.525717 1.347081 0.782698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209901 0.000000 3 C 2.364342 1.511137 0.000000 4 C 3.356748 2.516330 1.394555 0.000000 5 C 4.557755 3.785453 2.399468 1.387487 0.000000 6 C 4.990624 4.302941 2.793405 2.421251 1.387146 7 C 4.375309 3.793560 2.409915 2.783407 2.391558 8 C 3.084567 2.516192 1.393879 2.413868 2.766572 9 H 3.034629 2.712636 2.148454 3.393987 3.849394 10 H 5.139100 4.661570 3.392157 3.866716 3.373209 11 H 6.048545 5.384239 3.874835 3.399181 2.148425 12 Br 6.121380 5.369050 4.168181 2.862148 1.918094 13 H 3.530254 2.729825 2.158846 1.082302 2.144662 14 C 2.389674 1.509959 2.578164 3.254520 4.553110 15 H 2.537213 2.144718 3.496952 4.202237 5.546419 16 H 3.085991 2.141171 2.854272 3.655371 4.783355 17 H 3.116932 2.151137 2.818680 3.001026 4.274046 6 7 8 9 10 6 C 0.000000 7 C 1.391287 0.000000 8 C 2.415245 1.389530 0.000000 9 H 3.396444 2.149579 1.083076 0.000000 10 H 2.142311 1.083313 2.147085 2.477172 0.000000 11 H 1.081446 2.154544 3.397803 4.293269 2.475613 12 Br 2.865961 4.164817 4.684545 5.767186 5.008119 13 H 3.396836 3.865624 3.399839 4.294736 4.948914 14 C 5.208420 4.805630 3.600381 3.760912 5.671853 15 H 6.219656 5.757307 4.476290 4.477460 6.587011 16 H 5.234948 4.703342 3.552231 3.587850 5.453903 17 H 5.155724 5.042006 4.028170 4.434403 6.001468 11 12 13 14 15 11 H 0.000000 12 Br 2.970264 0.000000 13 H 4.285409 2.955568 0.000000 14 C 6.263784 5.926561 3.164534 0.000000 15 H 7.287354 6.869107 3.992936 1.088559 0.000000 16 H 6.248383 6.249439 3.775671 1.094254 1.788249 17 H 6.161242 5.357574 2.624667 1.093531 1.788981 16 17 16 H 0.000000 17 H 1.752222 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8790543 0.4667411 0.3977231 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2818247549 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.27D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.034601 -0.002544 0.038007 Rot= 0.999996 0.000658 -0.002609 -0.000706 Ang= 0.32 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 Symmetry not 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) = -2958.54240104 A.U. after 13 cycles NFock= 13 Conv=0.93D-09 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001594607 -0.000437089 0.003156853 2 6 0.001944892 0.001571628 -0.003777268 3 6 0.000517012 -0.003929682 -0.000636680 4 6 -0.000805299 0.002665564 0.001261569 5 6 0.000176618 0.000138641 -0.000277392 6 6 -0.000113707 0.000072521 0.000075617 7 6 -0.000172925 -0.000279042 -0.000050328 8 6 0.000147581 -0.000023890 0.000313947 9 1 -0.000022015 -0.000002581 0.000005580 10 1 -0.000047019 0.000052982 0.000021008 11 1 0.000017240 0.000002429 -0.000072202 12 35 0.000058782 0.000031727 -0.000010981 13 1 -0.000021469 -0.000005111 -0.000007757 14 6 -0.000113220 0.000192441 0.000127800 15 1 0.000055885 -0.000001606 -0.000032988 16 1 -0.000005200 -0.000033684 -0.000056194 17 1 -0.000022549 -0.000015249 -0.000040584 ------------------------------------------------------------------- Cartesian Forces: Max 0.003929682 RMS 0.001077001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002963682 RMS 0.000522135 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.04D-04 DEPred=-2.09D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 9.0198D-01 5.2055D-01 Trust test= 9.75D-01 RLast= 1.74D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.01069 0.01704 0.01994 0.02145 Eigenvalues --- 0.02233 0.02340 0.02525 0.02604 0.02850 Eigenvalues --- 0.03027 0.06474 0.06589 0.12138 0.13097 Eigenvalues --- 0.13376 0.14047 0.15426 0.15542 0.15970 Eigenvalues --- 0.16369 0.18035 0.21295 0.21867 0.22455 Eigenvalues --- 0.23350 0.24273 0.24966 0.30417 0.31520 Eigenvalues --- 0.33873 0.34128 0.34764 0.35462 0.35743 Eigenvalues --- 0.35891 0.36081 0.36462 0.42787 0.44422 Eigenvalues --- 0.47520 0.48440 0.48890 0.903951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.82030119D-06 EMin= 1.18517157D-03 Quartic linear search produced a step of 0.00412. Iteration 1 RMS(Cart)= 0.00166674 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000054 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28638 0.00005 0.00000 0.00006 0.00006 2.28644 R2 2.85564 -0.00019 -0.00001 -0.00079 -0.00080 2.85484 R3 2.85341 0.00016 -0.00000 0.00060 0.00060 2.85401 R4 2.63533 0.00011 0.00000 0.00001 0.00002 2.63534 R5 2.63405 0.00019 0.00000 0.00065 0.00065 2.63470 R6 2.62197 -0.00001 -0.00000 0.00007 0.00007 2.62204 R7 2.04525 0.00001 -0.00000 0.00007 0.00007 2.04532 R8 2.62133 0.00010 -0.00000 0.00012 0.00012 2.62144 R9 3.62467 0.00006 0.00000 0.00005 0.00005 3.62472 R10 2.62915 0.00019 -0.00000 0.00037 0.00037 2.62952 R11 2.04364 -0.00001 0.00000 -0.00002 -0.00002 2.04362 R12 2.62583 -0.00019 -0.00000 -0.00047 -0.00047 2.62536 R13 2.04717 -0.00001 -0.00000 -0.00003 -0.00003 2.04713 R14 2.04672 0.00002 -0.00000 0.00004 0.00003 2.04675 R15 2.05708 -0.00003 -0.00000 -0.00009 -0.00009 2.05698 R16 2.06784 -0.00006 0.00000 -0.00011 -0.00011 2.06773 R17 2.06647 0.00000 -0.00000 -0.00001 -0.00001 2.06646 A1 2.09895 0.00017 -0.00001 0.00082 0.00081 2.09975 A2 2.13917 -0.00007 -0.00000 -0.00056 -0.00056 2.13861 A3 2.04490 -0.00007 0.00002 -0.00025 -0.00024 2.04466 A4 2.09336 0.00029 0.00000 0.00162 0.00162 2.09498 A5 2.09397 -0.00022 -0.00001 -0.00132 -0.00133 2.09264 A6 2.09298 0.00001 -0.00001 -0.00030 -0.00031 2.09267 A7 2.08031 0.00012 0.00000 0.00065 0.00066 2.08097 A8 2.10788 -0.00008 0.00000 -0.00039 -0.00039 2.10750 A9 2.09493 -0.00004 -0.00001 -0.00026 -0.00027 2.09466 A10 2.12116 -0.00021 0.00000 -0.00077 -0.00077 2.12039 A11 2.07849 0.00015 -0.00000 0.00065 0.00065 2.07914 A12 2.08354 0.00006 -0.00000 0.00012 0.00012 2.08365 A13 2.07351 0.00014 -0.00000 0.00049 0.00049 2.07400 A14 2.10285 -0.00014 0.00000 -0.00075 -0.00075 2.10210 A15 2.10682 0.00000 -0.00000 0.00026 0.00026 2.10708 A16 2.10449 0.00001 -0.00000 -0.00006 -0.00006 2.10443 A17 2.08410 0.00003 -0.00000 0.00018 0.00018 2.08428 A18 2.09452 -0.00003 0.00000 -0.00010 -0.00010 2.09442 A19 2.09355 -0.00005 0.00001 0.00000 0.00001 2.09356 A20 2.09066 0.00002 -0.00001 -0.00013 -0.00014 2.09052 A21 2.09896 0.00004 0.00000 0.00013 0.00013 2.09909 A22 1.92327 -0.00005 -0.00000 -0.00045 -0.00045 1.92283 A23 1.91247 0.00003 -0.00001 0.00016 0.00015 1.91262 A24 1.92700 0.00001 0.00002 0.00042 0.00044 1.92744 A25 1.92017 0.00002 -0.00001 -0.00011 -0.00011 1.92006 A26 1.92229 -0.00003 -0.00000 -0.00020 -0.00020 1.92209 A27 1.85763 0.00002 -0.00000 0.00020 0.00020 1.85783 D1 1.88496 0.00296 0.00000 0.00000 -0.00000 1.88496 D2 -1.17521 0.00190 0.00023 0.00017 0.00039 -1.17481 D3 -1.23724 0.00160 0.00021 -0.00056 -0.00035 -1.23759 D4 1.98578 0.00054 0.00044 -0.00040 0.00005 1.98582 D5 -0.03214 -0.00073 0.00006 -0.00493 -0.00487 -0.03701 D6 2.08308 -0.00072 0.00005 -0.00525 -0.00520 2.07788 D7 -2.15951 -0.00067 0.00005 -0.00467 -0.00461 -2.16413 D8 3.08958 0.00066 -0.00016 -0.00434 -0.00450 3.08508 D9 -1.07839 0.00068 -0.00017 -0.00465 -0.00483 -1.08322 D10 0.96221 0.00073 -0.00017 -0.00407 -0.00424 0.95796 D11 -3.07083 -0.00056 0.00014 -0.00004 0.00011 -3.07072 D12 0.05934 -0.00062 0.00015 0.00021 0.00037 0.05970 D13 -0.01062 0.00049 -0.00009 -0.00025 -0.00034 -0.01095 D14 3.11955 0.00043 -0.00008 0.00000 -0.00008 3.11947 D15 3.08838 0.00056 -0.00012 -0.00049 -0.00061 3.08777 D16 -0.04663 0.00063 -0.00014 -0.00021 -0.00035 -0.04698 D17 0.02819 -0.00052 0.00011 -0.00041 -0.00030 0.02789 D18 -3.10682 -0.00044 0.00009 -0.00014 -0.00005 -3.10686 D19 -0.00986 -0.00019 0.00002 0.00013 0.00015 -0.00971 D20 3.13055 -0.00012 0.00001 0.00048 0.00049 3.13104 D21 -3.14011 -0.00013 0.00001 -0.00012 -0.00011 -3.14022 D22 0.00030 -0.00006 -0.00000 0.00023 0.00023 0.00053 D23 0.01248 -0.00009 0.00003 0.00066 0.00069 0.01316 D24 -3.13377 0.00003 0.00001 -0.00027 -0.00026 -3.13403 D25 -3.12793 -0.00016 0.00004 0.00031 0.00034 -3.12759 D26 0.00902 -0.00005 0.00002 -0.00063 -0.00061 0.00841 D27 0.00542 0.00006 -0.00000 -0.00133 -0.00134 0.00408 D28 3.13324 0.00019 -0.00003 0.00091 0.00088 3.13412 D29 -3.13151 -0.00005 0.00002 -0.00040 -0.00038 -3.13189 D30 -0.00369 0.00008 -0.00001 0.00185 0.00184 -0.00185 D31 -0.02567 0.00024 -0.00007 0.00122 0.00115 -0.02451 D32 3.10931 0.00016 -0.00005 0.00094 0.00089 3.11021 D33 3.12978 0.00011 -0.00004 -0.00104 -0.00108 3.12870 D34 -0.01843 0.00004 -0.00002 -0.00132 -0.00134 -0.01976 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.006934 0.001800 NO RMS Displacement 0.001667 0.001200 NO Predicted change in Energy=-1.399040D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.495118 -1.717142 1.355406 2 6 0 -0.175392 -0.588944 1.653538 3 6 0 1.163472 -0.321691 2.300285 4 6 0 2.175930 0.306137 1.575323 5 6 0 3.425510 0.467212 2.156547 6 6 0 3.686827 0.028101 3.446214 7 6 0 2.671116 -0.600847 4.159641 8 6 0 1.418902 -0.789998 3.588425 9 1 0 0.640733 -1.305962 4.137359 10 1 0 2.866793 -0.953778 5.164967 11 1 0 4.665117 0.168633 3.885195 12 35 0 4.820885 1.315471 1.150284 13 1 0 1.998665 0.656670 0.566780 14 6 0 -1.060404 0.604499 1.382649 15 1 0 -1.965812 0.290828 0.866221 16 1 0 -1.318187 1.092004 2.327715 17 1 0 -0.525633 1.348805 0.786137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209933 0.000000 3 C 2.364530 1.510716 0.000000 4 C 3.358053 2.517142 1.394564 0.000000 5 C 4.559008 3.786157 2.399968 1.387522 0.000000 6 C 4.990592 4.302461 2.793354 2.420815 1.387207 7 C 4.374344 3.792532 2.410005 2.783259 2.392121 8 C 3.083738 2.515151 1.394224 2.413956 2.767188 9 H 3.032900 2.711003 2.148694 3.394071 3.850032 10 H 5.137890 4.660271 3.392232 3.866551 3.373716 11 H 6.048471 5.383749 3.874775 3.398599 2.148022 12 Br 6.123618 5.370554 4.168869 2.862726 1.918119 13 H 3.532120 2.731140 2.158651 1.082338 2.144561 14 C 2.389626 1.510276 2.577888 3.255763 4.554250 15 H 2.536570 2.144637 3.496303 4.202033 5.546387 16 H 3.084498 2.141513 2.856206 3.659580 4.787726 17 H 3.118498 2.151726 2.817139 3.001402 4.273964 6 7 8 9 10 6 C 0.000000 7 C 1.391482 0.000000 8 C 2.415159 1.389283 0.000000 9 H 3.396483 2.149451 1.083095 0.000000 10 H 2.142581 1.083296 2.146788 2.476965 0.000000 11 H 1.081437 2.154869 3.397788 4.293447 2.476205 12 Br 2.866130 4.165334 4.685192 5.767859 5.008556 13 H 3.396487 3.865512 3.399899 4.294757 4.948788 14 C 5.208333 4.805078 3.599587 3.759276 5.670717 15 H 6.219140 5.756978 4.476032 4.477070 6.586526 16 H 5.237660 4.704915 3.552883 3.586421 5.454290 17 H 5.154133 5.039928 4.025980 4.431578 5.998716 11 12 13 14 15 11 H 0.000000 12 Br 2.969720 0.000000 13 H 4.284860 2.956251 0.000000 14 C 6.263729 5.928662 3.166428 0.000000 15 H 7.286862 6.869486 3.992566 1.088509 0.000000 16 H 6.251263 6.254957 3.780465 1.094195 1.788090 17 H 6.159615 5.359009 2.626642 1.093525 1.788810 16 17 16 H 0.000000 17 H 1.752298 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8804560 0.4664363 0.3975563 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2255374272 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.27D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.001203 0.000143 0.000045 Rot= 1.000000 0.000058 0.000016 0.000079 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) = -2958.54240260 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001473441 -0.000411099 0.003225513 2 6 0.001666156 0.001814112 -0.004043946 3 6 0.000796522 -0.004162891 -0.000209098 4 6 -0.000940488 0.002740848 0.001026767 5 6 0.000026673 0.000038328 -0.000057376 6 6 -0.000024426 -0.000016341 0.000030102 7 6 -0.000028529 -0.000010653 -0.000018475 8 6 0.000046521 -0.000010556 0.000052574 9 1 -0.000006790 -0.000002477 -0.000002357 10 1 0.000005435 0.000008019 0.000005914 11 1 0.000004164 -0.000008695 0.000000316 12 35 -0.000013642 -0.000002687 0.000003503 13 1 -0.000023809 -0.000010536 -0.000007740 14 6 -0.000040588 0.000089529 0.000036775 15 1 -0.000002572 -0.000003262 -0.000016881 16 1 0.000006218 -0.000027481 -0.000010996 17 1 0.000002597 -0.000024159 -0.000014597 ------------------------------------------------------------------- Cartesian Forces: Max 0.004162891 RMS 0.001108357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002985435 RMS 0.000519192 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.57D-06 DEPred=-1.40D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 9.0198D-01 3.7676D-02 Trust test= 1.12D+00 RLast= 1.26D-02 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00119 0.01067 0.01704 0.01992 0.02120 Eigenvalues --- 0.02236 0.02340 0.02543 0.02603 0.02847 Eigenvalues --- 0.03034 0.06381 0.06576 0.12268 0.12965 Eigenvalues --- 0.13507 0.14227 0.15077 0.15549 0.15945 Eigenvalues --- 0.16315 0.17842 0.20699 0.21744 0.22157 Eigenvalues --- 0.23169 0.24214 0.24517 0.30299 0.31609 Eigenvalues --- 0.33780 0.34120 0.34765 0.35495 0.35743 Eigenvalues --- 0.35903 0.36080 0.36440 0.42662 0.44366 Eigenvalues --- 0.47166 0.48645 0.48711 0.905131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.32674811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06486 -0.06486 Iteration 1 RMS(Cart)= 0.00014176 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28644 -0.00002 0.00000 -0.00003 -0.00003 2.28641 R2 2.85484 -0.00004 -0.00005 -0.00014 -0.00019 2.85465 R3 2.85401 0.00005 0.00004 0.00017 0.00021 2.85421 R4 2.63534 -0.00000 0.00000 0.00001 0.00001 2.63535 R5 2.63470 0.00002 0.00004 0.00010 0.00014 2.63484 R6 2.62204 -0.00001 0.00000 -0.00003 -0.00003 2.62201 R7 2.04532 0.00001 0.00000 0.00003 0.00004 2.04536 R8 2.62144 0.00005 0.00001 0.00007 0.00008 2.62152 R9 3.62472 -0.00001 0.00000 -0.00013 -0.00013 3.62459 R10 2.62952 0.00002 0.00002 -0.00002 0.00000 2.62952 R11 2.04362 0.00000 -0.00000 0.00001 0.00001 2.04363 R12 2.62536 -0.00003 -0.00003 -0.00006 -0.00009 2.62528 R13 2.04713 0.00000 -0.00000 0.00001 0.00001 2.04714 R14 2.04675 0.00000 0.00000 0.00001 0.00002 2.04677 R15 2.05698 0.00001 -0.00001 0.00004 0.00003 2.05702 R16 2.06773 -0.00002 -0.00001 -0.00008 -0.00009 2.06764 R17 2.06646 -0.00001 -0.00000 -0.00002 -0.00002 2.06644 A1 2.09975 -0.00000 0.00005 0.00003 0.00008 2.09984 A2 2.13861 0.00002 -0.00004 -0.00002 -0.00006 2.13855 A3 2.04466 0.00000 -0.00002 -0.00001 -0.00003 2.04463 A4 2.09498 0.00004 0.00010 0.00014 0.00025 2.09523 A5 2.09264 -0.00002 -0.00009 -0.00005 -0.00013 2.09250 A6 2.09267 0.00005 -0.00002 -0.00011 -0.00013 2.09254 A7 2.08097 -0.00001 0.00004 0.00014 0.00019 2.08116 A8 2.10750 -0.00002 -0.00003 -0.00027 -0.00029 2.10721 A9 2.09466 0.00003 -0.00002 0.00012 0.00010 2.09477 A10 2.12039 -0.00004 -0.00005 -0.00011 -0.00016 2.12023 A11 2.07914 0.00001 0.00004 0.00001 0.00006 2.07920 A12 2.08365 0.00003 0.00001 0.00010 0.00011 2.08376 A13 2.07400 0.00003 0.00003 0.00004 0.00007 2.07407 A14 2.10210 -0.00001 -0.00005 0.00001 -0.00004 2.10206 A15 2.10708 -0.00002 0.00002 -0.00005 -0.00003 2.10705 A16 2.10443 0.00000 -0.00000 0.00002 0.00002 2.10445 A17 2.08428 -0.00001 0.00001 -0.00008 -0.00006 2.08422 A18 2.09442 0.00000 -0.00001 0.00005 0.00004 2.09446 A19 2.09356 -0.00004 0.00000 0.00001 0.00001 2.09357 A20 2.09052 0.00001 -0.00001 -0.00004 -0.00005 2.09047 A21 2.09909 0.00002 0.00001 0.00003 0.00004 2.09913 A22 1.92283 0.00000 -0.00003 -0.00002 -0.00005 1.92278 A23 1.91262 -0.00002 0.00001 -0.00007 -0.00006 1.91256 A24 1.92744 -0.00002 0.00003 -0.00018 -0.00016 1.92728 A25 1.92006 0.00001 -0.00001 0.00011 0.00011 1.92016 A26 1.92209 -0.00000 -0.00001 -0.00011 -0.00012 1.92197 A27 1.85783 0.00003 0.00001 0.00027 0.00029 1.85811 D1 1.88496 0.00299 -0.00000 0.00000 -0.00000 1.88496 D2 -1.17481 0.00190 0.00003 0.00015 0.00018 -1.17463 D3 -1.23759 0.00162 -0.00002 -0.00007 -0.00009 -1.23768 D4 1.98582 0.00053 0.00000 0.00009 0.00009 1.98591 D5 -0.03701 -0.00071 -0.00032 -0.00009 -0.00041 -0.03742 D6 2.07788 -0.00070 -0.00034 -0.00001 -0.00035 2.07753 D7 -2.16413 -0.00069 -0.00030 0.00017 -0.00012 -2.16425 D8 3.08508 0.00069 -0.00029 -0.00002 -0.00031 3.08477 D9 -1.08322 0.00070 -0.00031 0.00006 -0.00025 -1.08347 D10 0.95796 0.00071 -0.00028 0.00025 -0.00003 0.95794 D11 -3.07072 -0.00058 0.00001 0.00006 0.00007 -3.07066 D12 0.05970 -0.00064 0.00002 0.00004 0.00006 0.05977 D13 -0.01095 0.00050 -0.00002 -0.00009 -0.00011 -0.01107 D14 3.11947 0.00044 -0.00001 -0.00011 -0.00011 3.11936 D15 3.08777 0.00057 -0.00004 -0.00010 -0.00014 3.08764 D16 -0.04698 0.00064 -0.00002 -0.00008 -0.00010 -0.04708 D17 0.02789 -0.00051 -0.00002 0.00004 0.00003 0.02792 D18 -3.10686 -0.00044 -0.00000 0.00006 0.00006 -3.10680 D19 -0.00971 -0.00020 0.00001 0.00016 0.00017 -0.00954 D20 3.13104 -0.00013 0.00003 0.00011 0.00014 3.13118 D21 -3.14022 -0.00013 -0.00001 0.00018 0.00017 -3.14004 D22 0.00053 -0.00007 0.00002 0.00013 0.00015 0.00068 D23 0.01316 -0.00011 0.00004 -0.00017 -0.00013 0.01303 D24 -3.13403 0.00003 -0.00002 -0.00024 -0.00026 -3.13429 D25 -3.12759 -0.00017 0.00002 -0.00012 -0.00010 -3.12769 D26 0.00841 -0.00004 -0.00004 -0.00019 -0.00023 0.00818 D27 0.00408 0.00010 -0.00009 0.00012 0.00004 0.00412 D28 3.13412 0.00017 0.00006 0.00014 0.00020 3.13432 D29 -3.13189 -0.00003 -0.00002 0.00019 0.00016 -3.13173 D30 -0.00185 0.00004 0.00012 0.00020 0.00032 -0.00153 D31 -0.02451 0.00020 0.00007 -0.00006 0.00001 -0.02450 D32 3.11021 0.00013 0.00006 -0.00008 -0.00002 3.11018 D33 3.12870 0.00013 -0.00007 -0.00008 -0.00015 3.12855 D34 -0.01976 0.00006 -0.00009 -0.00010 -0.00018 -0.01995 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000142 0.001200 YES Predicted change in Energy=-5.512810D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5107 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5103 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3942 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0001 ! ! R9 R(5,12) 1.9181 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3915 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3893 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0935 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3069 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.5333 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.1503 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.0337 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.8992 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.901 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.2308 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.7507 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.0154 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4894 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.126 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3846 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8312 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4413 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7266 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.575 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4204 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0013 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9519 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.778 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.2689 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.1699 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.5851 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.4341 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0111 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1274 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4457 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.0001 -DE/DX = 0.003 ! ! D2 D(1,2,3,8) -67.3118 -DE/DX = 0.0019 ! ! D3 D(14,2,3,4) -70.9088 -DE/DX = 0.0016 ! ! D4 D(14,2,3,8) 113.7793 -DE/DX = 0.0005 ! ! D5 D(1,2,14,15) -2.1205 -DE/DX = -0.0007 ! ! D6 D(1,2,14,16) 119.0536 -DE/DX = -0.0007 ! ! D7 D(1,2,14,17) -123.9954 -DE/DX = -0.0007 ! ! D8 D(3,2,14,15) 176.7622 -DE/DX = 0.0007 ! ! D9 D(3,2,14,16) -62.0637 -DE/DX = 0.0007 ! ! D10 D(3,2,14,17) 54.8873 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) -175.9394 -DE/DX = -0.0006 ! ! D12 D(2,3,4,13) 3.4206 -DE/DX = -0.0006 ! ! D13 D(8,3,4,5) -0.6276 -DE/DX = 0.0005 ! ! D14 D(8,3,4,13) 178.7325 -DE/DX = 0.0004 ! ! D15 D(2,3,8,7) 176.9164 -DE/DX = 0.0006 ! ! D16 D(2,3,8,9) -2.6919 -DE/DX = 0.0006 ! ! D17 D(4,3,8,7) 1.5982 -DE/DX = -0.0005 ! ! D18 D(4,3,8,9) -178.0101 -DE/DX = -0.0004 ! ! D19 D(3,4,5,6) -0.5562 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.3955 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) -179.9211 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) 0.0306 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.7541 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.5667 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.1974 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.4818 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.234 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.572 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.4442 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1062 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.4046 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 178.2018 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.2612 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -1.1324 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01412300 RMS(Int)= 0.00899810 Iteration 2 RMS(Cart)= 0.00018997 RMS(Int)= 0.00899679 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00899679 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899679 Iteration 1 RMS(Cart)= 0.00814514 RMS(Int)= 0.00518049 Iteration 2 RMS(Cart)= 0.00469487 RMS(Int)= 0.00577850 Iteration 3 RMS(Cart)= 0.00270478 RMS(Int)= 0.00656603 Iteration 4 RMS(Cart)= 0.00155786 RMS(Int)= 0.00711919 Iteration 5 RMS(Cart)= 0.00089715 RMS(Int)= 0.00746296 Iteration 6 RMS(Cart)= 0.00051662 RMS(Int)= 0.00766805 Iteration 7 RMS(Cart)= 0.00029748 RMS(Int)= 0.00778831 Iteration 8 RMS(Cart)= 0.00017129 RMS(Int)= 0.00785823 Iteration 9 RMS(Cart)= 0.00009863 RMS(Int)= 0.00789871 Iteration 10 RMS(Cart)= 0.00005679 RMS(Int)= 0.00792209 Iteration 11 RMS(Cart)= 0.00003270 RMS(Int)= 0.00793558 Iteration 12 RMS(Cart)= 0.00001883 RMS(Int)= 0.00794335 Iteration 13 RMS(Cart)= 0.00001084 RMS(Int)= 0.00794783 Iteration 14 RMS(Cart)= 0.00000624 RMS(Int)= 0.00795041 Iteration 15 RMS(Cart)= 0.00000359 RMS(Int)= 0.00795189 Iteration 16 RMS(Cart)= 0.00000207 RMS(Int)= 0.00795275 Iteration 17 RMS(Cart)= 0.00000119 RMS(Int)= 0.00795324 Iteration 18 RMS(Cart)= 0.00000069 RMS(Int)= 0.00795352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.543902 -1.726616 1.427589 2 6 0 -0.179583 -0.595813 1.657907 3 6 0 1.166005 -0.343134 2.296296 4 6 0 2.167095 0.311089 1.579331 5 6 0 3.415500 0.479900 2.160911 6 6 0 3.682895 0.029720 3.445835 7 6 0 2.673712 -0.614256 4.155597 8 6 0 1.422964 -0.811290 3.583985 9 1 0 0.648482 -1.334864 4.130946 10 1 0 2.872917 -0.970518 5.159059 11 1 0 4.659813 0.177193 3.885616 12 35 0 4.799113 1.357769 1.163929 13 1 0 1.982777 0.673929 0.576391 14 6 0 -1.041242 0.609917 1.366151 15 1 0 -1.965226 0.301975 0.879908 16 1 0 -1.266095 1.134598 2.299718 17 1 0 -0.501821 1.320403 0.733516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210161 0.000000 3 C 2.364837 1.510627 0.000000 4 C 3.394815 2.517050 1.394356 0.000000 5 C 4.591659 3.786131 2.399154 1.387532 0.000000 6 C 5.002384 4.301943 2.791988 2.420878 1.387513 7 C 4.362615 3.792108 2.409085 2.783894 2.392948 8 C 3.058827 2.514829 1.394038 2.414974 2.768124 9 H 2.980501 2.710684 2.148790 3.395009 3.851077 10 H 5.115682 4.660067 3.391545 3.867189 3.374463 11 H 6.061768 5.383305 3.873419 3.398605 2.148152 12 Br 6.175010 5.371025 4.168309 2.862798 1.918075 13 H 3.587654 2.730883 2.158612 1.082366 2.145005 14 C 2.389666 1.510418 2.577870 3.229268 4.528917 15 H 2.536788 2.144721 3.496702 4.191104 5.533971 16 H 3.077128 2.141672 2.845842 3.603321 4.729189 17 H 3.125353 2.151795 2.826885 2.976111 4.253152 6 7 8 9 10 6 C 0.000000 7 C 1.391732 0.000000 8 C 2.415299 1.389220 0.000000 9 H 3.396929 2.149754 1.083106 0.000000 10 H 2.142820 1.083301 2.146759 2.477474 0.000000 11 H 1.081446 2.154966 3.397833 4.293865 2.476266 12 Br 2.866487 4.166088 4.686135 5.768986 5.009213 13 H 3.396927 3.866203 3.400719 4.295399 4.949485 14 C 5.194149 4.804216 3.607066 3.779078 5.674907 15 H 6.209619 5.752335 4.475625 4.481066 6.583160 16 H 5.198735 4.693065 3.559054 3.621774 5.453327 17 H 5.151153 5.053470 4.046491 4.462754 6.018522 11 12 13 14 15 11 H 0.000000 12 Br 2.969974 0.000000 13 H 4.285352 2.957125 0.000000 14 C 6.247958 5.891513 3.126101 0.000000 15 H 7.276056 6.852127 3.977084 1.088580 0.000000 16 H 6.208711 6.174672 3.706379 1.094256 1.788269 17 H 6.155090 5.318510 2.572128 1.093615 1.788905 16 17 16 H 0.000000 17 H 1.752606 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8914766 0.4661419 0.3965027 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2712415600 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.26D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.026418 0.012053 0.026208 Rot= 0.999990 -0.002763 -0.001255 -0.003197 Ang= -0.51 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) = -2958.54301898 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000877047 -0.000145325 0.001504461 2 6 -0.000053018 0.000050182 0.001556736 3 6 -0.000437455 -0.001087464 -0.001637177 4 6 -0.000064831 0.001986400 0.001180526 5 6 0.000122855 -0.000026412 -0.000030579 6 6 -0.000171561 0.000139348 -0.000039288 7 6 0.000003006 0.000175695 -0.000102293 8 6 0.000437529 -0.001277146 -0.000268692 9 1 0.000003457 -0.000072484 -0.000232332 10 1 0.000000782 0.000046873 0.000008699 11 1 0.000023123 -0.000043077 -0.000021743 12 35 0.000049669 0.000002995 0.000001450 13 1 0.000079650 -0.000087442 0.000047831 14 6 0.000976785 0.000460217 -0.001857737 15 1 0.000129366 -0.000009591 -0.000057808 16 1 0.000185741 -0.000362661 -0.000009624 17 1 -0.000408053 0.000249892 -0.000042431 ------------------------------------------------------------------- Cartesian Forces: Max 0.001986400 RMS 0.000656803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002193796 RMS 0.000501479 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00119 0.01063 0.01704 0.01992 0.02120 Eigenvalues --- 0.02236 0.02340 0.02543 0.02603 0.02847 Eigenvalues --- 0.03034 0.06383 0.06576 0.12271 0.12969 Eigenvalues --- 0.13505 0.14227 0.15088 0.15549 0.15945 Eigenvalues --- 0.16323 0.17845 0.20702 0.21747 0.22168 Eigenvalues --- 0.23167 0.24223 0.24512 0.30306 0.31611 Eigenvalues --- 0.33773 0.34120 0.34762 0.35494 0.35743 Eigenvalues --- 0.35903 0.36080 0.36435 0.42663 0.44363 Eigenvalues --- 0.47166 0.48646 0.48709 0.905141000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.63889113D-04 EMin= 1.18685383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03824132 RMS(Int)= 0.00060951 Iteration 2 RMS(Cart)= 0.00096042 RMS(Int)= 0.00010583 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00010583 Iteration 1 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28687 0.00011 0.00000 0.00046 0.00046 2.28733 R2 2.85467 -0.00046 0.00000 -0.00287 -0.00287 2.85180 R3 2.85428 0.00014 0.00000 0.00056 0.00056 2.85483 R4 2.63495 0.00046 0.00000 0.00090 0.00094 2.63589 R5 2.63435 0.00001 0.00000 0.00132 0.00136 2.63571 R6 2.62206 -0.00001 0.00000 -0.00013 -0.00012 2.62193 R7 2.04538 -0.00009 0.00000 -0.00022 -0.00022 2.04515 R8 2.62202 -0.00021 0.00000 -0.00043 -0.00047 2.62155 R9 3.62464 0.00004 0.00000 -0.00005 -0.00005 3.62458 R10 2.62999 -0.00009 0.00000 -0.00002 -0.00006 2.62993 R11 2.04364 0.00001 0.00000 0.00006 0.00006 2.04370 R12 2.62525 0.00000 0.00000 -0.00070 -0.00070 2.62454 R13 2.04714 -0.00001 0.00000 -0.00000 -0.00000 2.04714 R14 2.04677 -0.00008 0.00000 -0.00034 -0.00034 2.04643 R15 2.05712 -0.00008 0.00000 -0.00020 -0.00020 2.05691 R16 2.06785 -0.00022 0.00000 -0.00029 -0.00029 2.06755 R17 2.06663 -0.00001 0.00000 -0.00060 -0.00060 2.06603 A1 2.10005 0.00016 0.00000 -0.00201 -0.00237 2.09768 A2 2.13817 -0.00013 0.00000 -0.00059 -0.00095 2.13723 A3 2.04458 -0.00002 0.00000 0.00388 0.00353 2.04811 A4 2.09521 0.00117 0.00000 0.00398 0.00354 2.09875 A5 2.09252 -0.00079 0.00000 -0.00337 -0.00378 2.08874 A6 2.09462 -0.00037 0.00000 -0.00254 -0.00282 2.09180 A7 2.08006 0.00023 0.00000 0.00151 0.00158 2.08164 A8 2.10771 -0.00007 0.00000 -0.00019 -0.00023 2.10748 A9 2.09534 -0.00016 0.00000 -0.00130 -0.00133 2.09401 A10 2.12008 -0.00009 0.00000 -0.00029 -0.00030 2.11978 A11 2.07927 0.00010 0.00000 0.00013 0.00013 2.07940 A12 2.08384 -0.00001 0.00000 0.00016 0.00017 2.08400 A13 2.07449 0.00003 0.00000 0.00004 -0.00001 2.07448 A14 2.10185 -0.00002 0.00000 -0.00008 -0.00006 2.10179 A15 2.10685 -0.00001 0.00000 0.00003 0.00005 2.10690 A16 2.10440 0.00012 0.00000 -0.00021 -0.00023 2.10417 A17 2.08430 -0.00008 0.00000 -0.00031 -0.00031 2.08399 A18 2.09446 -0.00004 0.00000 0.00049 0.00050 2.09495 A19 2.09254 0.00009 0.00000 0.00136 0.00141 2.09396 A20 2.09094 -0.00022 0.00000 -0.00283 -0.00286 2.08808 A21 2.09967 0.00013 0.00000 0.00150 0.00147 2.10114 A22 1.92270 -0.00013 0.00000 -0.00116 -0.00116 1.92153 A23 1.91260 -0.00061 0.00000 -0.00119 -0.00119 1.91141 A24 1.92727 0.00083 0.00000 0.00370 0.00370 1.93097 A25 1.92017 0.00020 0.00000 -0.00073 -0.00073 1.91943 A26 1.92203 -0.00027 0.00000 -0.00120 -0.00120 1.92083 A27 1.85811 -0.00002 0.00000 0.00064 0.00064 1.85875 D1 1.98967 0.00200 0.00000 0.00000 0.00000 1.98967 D2 -1.10795 0.00165 0.00000 0.05084 0.05088 -1.05707 D3 -1.18095 0.00219 0.00000 0.04826 0.04824 -1.13271 D4 2.00462 0.00184 0.00000 0.09911 0.09911 2.10373 D5 -0.06198 0.00019 0.00000 0.01427 0.01428 -0.04770 D6 2.05295 -0.00004 0.00000 0.01185 0.01186 2.06481 D7 -2.18882 0.00007 0.00000 0.01410 0.01410 -2.17471 D8 3.10933 -0.00001 0.00000 -0.03511 -0.03511 3.07422 D9 -1.05893 -0.00024 0.00000 -0.03752 -0.03753 -1.09646 D10 0.98249 -0.00014 0.00000 -0.03528 -0.03529 0.94720 D11 -3.09089 -0.00025 0.00000 0.03034 0.03042 -3.06047 D12 0.03722 -0.00028 0.00000 0.03210 0.03216 0.06938 D13 0.00668 0.00009 0.00000 -0.02059 -0.02057 -0.01389 D14 3.13479 0.00006 0.00000 -0.01883 -0.01883 3.11596 D15 3.10771 0.00036 0.00000 -0.02582 -0.02570 3.08201 D16 -0.02461 0.00033 0.00000 -0.02966 -0.02956 -0.05416 D17 0.01008 -0.00004 0.00000 0.02484 0.02481 0.03489 D18 -3.12224 -0.00006 0.00000 0.02100 0.02095 -3.10129 D19 -0.01659 -0.00010 0.00000 0.00510 0.00512 -0.01146 D20 3.12646 -0.00005 0.00000 0.00267 0.00268 3.12913 D21 3.13840 -0.00006 0.00000 0.00334 0.00338 -3.14141 D22 -0.00175 -0.00002 0.00000 0.00091 0.00093 -0.00081 D23 0.00940 0.00004 0.00000 0.00615 0.00614 0.01554 D24 -3.13313 0.00002 0.00000 0.00051 0.00050 -3.13262 D25 -3.13365 -0.00001 0.00000 0.00858 0.00859 -3.12505 D26 0.00701 -0.00003 0.00000 0.00294 0.00296 0.00997 D27 0.00777 0.00002 0.00000 -0.00194 -0.00195 0.00581 D28 3.14028 0.00002 0.00000 -0.00590 -0.00590 3.13438 D29 -3.13289 0.00004 0.00000 0.00371 0.00370 -3.12919 D30 -0.00038 0.00004 0.00000 -0.00025 -0.00025 -0.00062 D31 -0.01743 -0.00002 0.00000 -0.01351 -0.01350 -0.03093 D32 3.11485 0.00000 0.00000 -0.00967 -0.00964 3.10521 D33 3.13330 -0.00002 0.00000 -0.00951 -0.00952 3.12377 D34 -0.01762 0.00000 0.00000 -0.00567 -0.00566 -0.02327 Item Value Threshold Converged? Maximum Force 0.001482 0.000450 NO RMS Force 0.000363 0.000300 NO Maximum Displacement 0.115139 0.001800 NO RMS Displacement 0.038230 0.001200 NO Predicted change in Energy=-1.865927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.548293 -1.722308 1.486379 2 6 0 -0.193531 -0.584799 1.699193 3 6 0 1.150830 -0.314486 2.329296 4 6 0 2.148593 0.336762 1.604069 5 6 0 3.407347 0.488654 2.167569 6 6 0 3.691607 0.019009 3.441592 7 6 0 2.691168 -0.633822 4.155566 8 6 0 1.432020 -0.818025 3.599226 9 1 0 0.665898 -1.355845 4.143778 10 1 0 2.905491 -1.010088 5.148554 11 1 0 4.676354 0.153748 3.867870 12 35 0 4.782477 1.366463 1.158921 13 1 0 1.953115 0.712224 0.608037 14 6 0 -1.041370 0.610758 1.333045 15 1 0 -1.949130 0.285038 0.828416 16 1 0 -1.296929 1.168766 2.238790 17 1 0 -0.482243 1.297950 0.692387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210402 0.000000 3 C 2.362094 1.509107 0.000000 4 C 3.395116 2.518703 1.394852 0.000000 5 C 4.582517 3.786555 2.400637 1.387468 0.000000 6 C 4.983152 4.300562 2.793559 2.420403 1.387265 7 C 4.336297 3.789150 2.410369 2.783265 2.392697 8 C 3.033726 2.511361 1.394755 2.414056 2.767485 9 H 2.944542 2.703540 2.147541 3.393144 3.850080 10 H 5.084035 4.656490 3.392774 3.866559 3.374072 11 H 6.040532 5.381857 3.875019 3.398215 2.147921 12 Br 6.169671 5.372147 4.169440 2.862828 1.918047 13 H 3.599371 2.735137 2.158826 1.082249 2.144043 14 C 2.389526 1.510712 2.579600 3.213159 4.527960 15 H 2.534698 2.144061 3.495972 4.170809 5.525091 16 H 3.079754 2.140944 2.863522 3.600934 4.753719 17 H 3.123579 2.154474 2.818927 2.945564 4.237928 6 7 8 9 10 6 C 0.000000 7 C 1.391700 0.000000 8 C 2.414790 1.388848 0.000000 9 H 3.396793 2.150156 1.082926 0.000000 10 H 2.142601 1.083299 2.146724 2.478891 0.000000 11 H 1.081477 2.154994 3.397384 4.294037 2.476010 12 Br 2.866394 4.165885 4.685365 5.767716 5.008817 13 H 3.395871 3.865427 3.400062 4.293635 4.948705 14 C 5.215095 4.842256 3.646184 3.831777 5.723894 15 H 6.222329 5.783303 4.508471 4.530176 6.626333 16 H 5.258724 4.777894 3.639408 3.722275 5.556480 17 H 5.158958 5.078966 4.073263 4.502550 6.054850 11 12 13 14 15 11 H 0.000000 12 Br 2.969907 0.000000 13 H 4.284209 2.955807 0.000000 14 C 6.271089 5.875253 3.082672 0.000000 15 H 7.290580 6.825924 3.931738 1.088472 0.000000 16 H 6.274096 6.177733 3.664774 1.094101 1.787594 17 H 6.164740 5.285795 2.506224 1.093297 1.787806 16 17 16 H 0.000000 17 H 1.752645 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8837403 0.4680821 0.3963629 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4303166289 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.31D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.029997 0.003003 0.035444 Rot= 0.999997 0.000369 -0.002312 -0.000437 Ang= 0.27 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 Symmetry not 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) = -2958.54320133 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001797397 -0.000196187 0.003673386 2 6 0.001893793 0.001696507 -0.004554445 3 6 0.001010173 -0.004699027 -0.000330971 4 6 -0.001157705 0.003185758 0.001181166 5 6 -0.000002291 -0.000040990 0.000054632 6 6 0.000040475 0.000054912 -0.000078564 7 6 -0.000046820 -0.000050496 0.000014008 8 6 0.000041227 0.000050582 0.000050260 9 1 -0.000006606 0.000015106 -0.000006259 10 1 -0.000000688 -0.000017043 -0.000010911 11 1 -0.000006998 0.000011626 0.000009532 12 35 0.000011749 0.000003873 -0.000007712 13 1 0.000043639 -0.000006359 0.000032325 14 6 0.000034137 -0.000026984 -0.000056641 15 1 0.000023515 -0.000004323 0.000018368 16 1 -0.000031189 0.000015849 0.000002989 17 1 -0.000049014 0.000007196 0.000008836 ------------------------------------------------------------------- Cartesian Forces: Max 0.004699027 RMS 0.001253286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003433096 RMS 0.000597704 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.82D-04 DEPred=-1.87D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 9.0198D-01 4.7636D-01 Trust test= 9.77D-01 RLast= 1.59D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.01100 0.01709 0.01990 0.02124 Eigenvalues --- 0.02236 0.02342 0.02541 0.02612 0.02855 Eigenvalues --- 0.03028 0.06377 0.06573 0.12249 0.12947 Eigenvalues --- 0.13509 0.14158 0.15050 0.15546 0.15945 Eigenvalues --- 0.16289 0.17843 0.20689 0.21745 0.22158 Eigenvalues --- 0.23168 0.24212 0.24512 0.30298 0.31606 Eigenvalues --- 0.33790 0.34123 0.34766 0.35494 0.35743 Eigenvalues --- 0.35902 0.36081 0.36441 0.42648 0.44363 Eigenvalues --- 0.47165 0.48634 0.48704 0.905131000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.62094218D-07 EMin= 1.18676514D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00112594 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28733 0.00007 0.00000 0.00013 0.00013 2.28746 R2 2.85180 0.00005 -0.00000 -0.00002 -0.00002 2.85178 R3 2.85483 0.00001 0.00000 0.00004 0.00004 2.85487 R4 2.63589 0.00005 0.00000 0.00006 0.00006 2.63595 R5 2.63571 -0.00000 0.00000 0.00013 0.00013 2.63584 R6 2.62193 0.00001 -0.00000 0.00009 0.00009 2.62202 R7 2.04515 -0.00004 -0.00000 -0.00011 -0.00011 2.04504 R8 2.62155 -0.00004 -0.00000 -0.00014 -0.00014 2.62141 R9 3.62458 0.00001 -0.00000 0.00010 0.00010 3.62469 R10 2.62993 0.00006 -0.00000 0.00012 0.00012 2.63005 R11 2.04370 -0.00000 0.00000 -0.00000 -0.00000 2.04369 R12 2.62454 -0.00003 -0.00000 -0.00011 -0.00011 2.62444 R13 2.04714 -0.00000 -0.00000 -0.00001 -0.00001 2.04713 R14 2.04643 -0.00001 -0.00000 -0.00001 -0.00001 2.04643 R15 2.05691 -0.00003 -0.00000 -0.00007 -0.00007 2.05684 R16 2.06755 0.00002 -0.00000 0.00011 0.00011 2.06766 R17 2.06603 -0.00003 -0.00000 -0.00011 -0.00011 2.06593 A1 2.09768 0.00004 -0.00000 0.00020 0.00020 2.09788 A2 2.13723 -0.00009 -0.00000 -0.00056 -0.00056 2.13667 A3 2.04811 0.00008 0.00000 0.00036 0.00036 2.04847 A4 2.09875 0.00013 0.00000 0.00075 0.00075 2.09951 A5 2.08874 -0.00007 -0.00000 -0.00051 -0.00051 2.08823 A6 2.09180 0.00004 -0.00000 -0.00021 -0.00021 2.09159 A7 2.08164 -0.00004 0.00000 0.00002 0.00002 2.08166 A8 2.10748 0.00006 -0.00000 0.00030 0.00030 2.10778 A9 2.09401 -0.00002 -0.00000 -0.00033 -0.00033 2.09368 A10 2.11978 0.00002 -0.00000 0.00012 0.00012 2.11990 A11 2.07940 -0.00001 0.00000 -0.00010 -0.00010 2.07930 A12 2.08400 -0.00001 0.00000 -0.00002 -0.00002 2.08399 A13 2.07448 0.00001 -0.00000 -0.00007 -0.00007 2.07440 A14 2.10179 0.00000 -0.00000 0.00010 0.00010 2.10189 A15 2.10690 -0.00001 0.00000 -0.00003 -0.00003 2.10687 A16 2.10417 -0.00000 -0.00000 -0.00003 -0.00004 2.10413 A17 2.08399 0.00001 -0.00000 0.00003 0.00003 2.08402 A18 2.09495 -0.00001 0.00000 0.00001 0.00001 2.09496 A19 2.09396 -0.00001 0.00000 0.00019 0.00020 2.09415 A20 2.08808 -0.00001 -0.00000 -0.00026 -0.00026 2.08781 A21 2.10114 0.00002 0.00000 0.00007 0.00007 2.10120 A22 1.92153 -0.00004 -0.00000 -0.00047 -0.00047 1.92106 A23 1.91141 0.00003 -0.00000 0.00000 0.00000 1.91141 A24 1.93097 0.00007 0.00000 0.00086 0.00086 1.93183 A25 1.91943 -0.00002 -0.00000 -0.00038 -0.00038 1.91905 A26 1.92083 -0.00002 -0.00000 0.00003 0.00003 1.92086 A27 1.85875 -0.00002 0.00000 -0.00002 -0.00002 1.85873 D1 1.98967 0.00343 0.00000 0.00000 0.00000 1.98967 D2 -1.05707 0.00218 0.00001 -0.00043 -0.00042 -1.05749 D3 -1.13271 0.00186 0.00001 -0.00021 -0.00020 -1.13291 D4 2.10373 0.00061 0.00001 -0.00063 -0.00062 2.10310 D5 -0.04770 -0.00080 0.00000 -0.00219 -0.00219 -0.04989 D6 2.06481 -0.00083 0.00000 -0.00296 -0.00296 2.06186 D7 -2.17471 -0.00080 0.00000 -0.00248 -0.00248 -2.17719 D8 3.07422 0.00081 -0.00000 -0.00197 -0.00197 3.07225 D9 -1.09646 0.00078 -0.00000 -0.00274 -0.00274 -1.09920 D10 0.94720 0.00081 -0.00000 -0.00226 -0.00226 0.94494 D11 -3.06047 -0.00066 0.00000 -0.00008 -0.00007 -3.06054 D12 0.06938 -0.00074 0.00000 -0.00036 -0.00035 0.06903 D13 -0.01389 0.00059 -0.00000 0.00034 0.00033 -0.01356 D14 3.11596 0.00051 -0.00000 0.00006 0.00005 3.11602 D15 3.08201 0.00065 -0.00000 -0.00021 -0.00021 3.08180 D16 -0.05416 0.00074 -0.00000 0.00013 0.00013 -0.05403 D17 0.03489 -0.00060 0.00000 -0.00069 -0.00068 0.03420 D18 -3.10129 -0.00051 0.00000 -0.00035 -0.00034 -3.10164 D19 -0.01146 -0.00023 0.00000 -0.00001 -0.00001 -0.01147 D20 3.12913 -0.00016 0.00000 0.00003 0.00003 3.12916 D21 -3.14141 -0.00015 0.00000 0.00026 0.00026 -3.14114 D22 -0.00081 -0.00008 0.00000 0.00030 0.00030 -0.00051 D23 0.01554 -0.00012 0.00000 0.00004 0.00004 0.01558 D24 -3.13262 0.00004 0.00000 0.00014 0.00014 -3.13249 D25 -3.12505 -0.00019 0.00000 -0.00000 -0.00000 -3.12506 D26 0.00997 -0.00003 0.00000 0.00010 0.00010 0.01006 D27 0.00581 0.00011 -0.00000 -0.00039 -0.00039 0.00542 D28 3.13438 0.00019 -0.00000 -0.00039 -0.00039 3.13399 D29 -3.12919 -0.00005 0.00000 -0.00049 -0.00049 -3.12968 D30 -0.00062 0.00003 -0.00000 -0.00049 -0.00049 -0.00111 D31 -0.03093 0.00025 -0.00000 0.00072 0.00072 -0.03021 D32 3.10521 0.00016 -0.00000 0.00037 0.00037 3.10558 D33 3.12377 0.00017 -0.00000 0.00071 0.00071 3.12449 D34 -0.02327 0.00008 -0.00000 0.00037 0.00037 -0.02291 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.005095 0.001800 NO RMS Displacement 0.001126 0.001200 YES Predicted change in Energy=-2.893592D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.548635 -1.722121 1.486855 2 6 0 -0.193488 -0.584593 1.699308 3 6 0 1.151150 -0.314181 2.328749 4 6 0 2.149299 0.336763 1.603718 5 6 0 3.407997 0.488384 2.167530 6 6 0 3.691962 0.018861 3.441583 7 6 0 2.691187 -0.633724 4.155432 8 6 0 1.432048 -0.817276 3.598997 9 1 0 0.665514 -1.354570 4.143479 10 1 0 2.905293 -1.010273 5.148357 11 1 0 4.676607 0.153500 3.868124 12 35 0 4.783498 1.365852 1.158987 13 1 0 1.954575 0.712063 0.607542 14 6 0 -1.041936 0.610586 1.333252 15 1 0 -1.948687 0.284062 0.827412 16 1 0 -1.299625 1.167195 2.239325 17 1 0 -0.483354 1.299473 0.694037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210470 0.000000 3 C 2.362276 1.509096 0.000000 4 C 3.395808 2.519263 1.394883 0.000000 5 C 4.583077 3.786979 2.400721 1.387514 0.000000 6 C 4.983437 4.300745 2.793751 2.420458 1.387191 7 C 4.336169 3.788972 2.410517 2.783295 2.392634 8 C 3.033644 2.511041 1.394826 2.413999 2.767349 9 H 2.943961 2.702725 2.147440 3.393024 3.849944 10 H 5.083596 4.656134 3.392897 3.866587 3.374020 11 H 6.040824 5.382042 3.875210 3.398295 2.147915 12 Br 6.170471 5.372762 4.169509 2.862833 1.918101 13 H 3.600626 2.736320 2.158987 1.082190 2.143836 14 C 2.389239 1.510733 2.579890 3.214360 4.529112 15 H 2.533729 2.143709 3.495840 4.171201 5.525553 16 H 3.078692 2.141009 2.865095 3.603983 4.756853 17 H 3.124557 2.155063 2.819179 2.947066 4.239300 6 7 8 9 10 6 C 0.000000 7 C 1.391761 0.000000 8 C 2.414771 1.388792 0.000000 9 H 3.396816 2.150143 1.082922 0.000000 10 H 2.142671 1.083296 2.146675 2.478897 0.000000 11 H 1.081476 2.155032 3.397352 4.294062 2.476068 12 Br 2.866371 4.165904 4.685287 5.767641 5.008862 13 H 3.395708 3.865393 3.400106 4.293659 4.948667 14 C 5.215840 4.842439 3.645955 3.830744 5.723882 15 H 6.222632 5.783293 4.508215 4.529400 6.626235 16 H 5.261183 4.779263 3.639900 3.721138 5.557443 17 H 5.159675 5.078998 4.072860 4.501388 6.054653 11 12 13 14 15 11 H 0.000000 12 Br 2.969958 0.000000 13 H 4.284023 2.955391 0.000000 14 C 6.271861 5.876774 3.084807 0.000000 15 H 7.290919 6.826604 3.932809 1.088435 0.000000 16 H 6.276617 6.181503 3.668744 1.094160 1.787373 17 H 6.165492 5.287751 2.509189 1.093241 1.787750 16 17 16 H 0.000000 17 H 1.752631 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8842982 0.4679389 0.3962825 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4021053463 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.31D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000844 0.000028 -0.000131 Rot= 1.000000 0.000063 0.000022 0.000083 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) = -2958.54320163 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001706158 -0.000129903 0.003723625 2 6 0.001845606 0.001680511 -0.004674570 3 6 0.001044541 -0.004681558 -0.000233872 4 6 -0.001163409 0.003138189 0.001191034 5 6 -0.000020243 -0.000010763 0.000014276 6 6 0.000012838 0.000012794 -0.000021366 7 6 -0.000009247 -0.000008361 0.000007344 8 6 0.000008914 0.000005397 -0.000002274 9 1 0.000004955 0.000001995 0.000006578 10 1 -0.000004574 0.000000196 -0.000002538 11 1 -0.000001838 0.000001918 0.000000028 12 35 0.000002198 -0.000001906 0.000000213 13 1 -0.000002554 0.000002432 -0.000002701 14 6 -0.000004924 -0.000007325 -0.000002118 15 1 -0.000005734 0.000001129 0.000000891 16 1 -0.000004255 -0.000000837 -0.000006244 17 1 0.000003882 -0.000003910 0.000001694 ------------------------------------------------------------------- Cartesian Forces: Max 0.004681558 RMS 0.001256828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003437926 RMS 0.000597569 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.95D-07 DEPred=-2.89D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.55D-03 DXMaxT set to 5.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00116 0.01103 0.01711 0.01988 0.02108 Eigenvalues --- 0.02237 0.02342 0.02535 0.02631 0.02854 Eigenvalues --- 0.02998 0.06375 0.06549 0.12477 0.13020 Eigenvalues --- 0.13492 0.14216 0.15406 0.15543 0.15941 Eigenvalues --- 0.16308 0.17845 0.20385 0.21742 0.22238 Eigenvalues --- 0.23156 0.24182 0.24497 0.30311 0.31680 Eigenvalues --- 0.33295 0.34134 0.34620 0.35520 0.35746 Eigenvalues --- 0.35918 0.36073 0.36335 0.42508 0.43828 Eigenvalues --- 0.47165 0.48353 0.48809 0.914231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.67214682D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.13253 -0.13253 Iteration 1 RMS(Cart)= 0.00017672 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28746 -0.00003 0.00002 -0.00004 -0.00003 2.28743 R2 2.85178 0.00001 -0.00000 0.00001 0.00001 2.85179 R3 2.85487 -0.00000 0.00001 -0.00001 -0.00000 2.85487 R4 2.63595 -0.00002 0.00001 0.00001 0.00002 2.63597 R5 2.63584 -0.00002 0.00002 -0.00001 0.00001 2.63584 R6 2.62202 -0.00001 0.00001 -0.00004 -0.00003 2.62199 R7 2.04504 0.00000 -0.00001 0.00002 0.00001 2.04505 R8 2.62141 0.00001 -0.00002 -0.00002 -0.00004 2.62137 R9 3.62469 0.00000 0.00001 0.00001 0.00002 3.62471 R10 2.63005 0.00003 0.00002 0.00001 0.00003 2.63007 R11 2.04369 -0.00000 -0.00000 -0.00001 -0.00001 2.04369 R12 2.62444 -0.00001 -0.00001 -0.00000 -0.00002 2.62442 R13 2.04713 -0.00000 -0.00000 -0.00001 -0.00001 2.04712 R14 2.04643 -0.00000 -0.00000 0.00000 0.00000 2.04643 R15 2.05684 0.00000 -0.00001 0.00002 0.00001 2.05685 R16 2.06766 -0.00000 0.00001 -0.00002 -0.00000 2.06766 R17 2.06593 -0.00000 -0.00001 0.00001 -0.00001 2.06592 A1 2.09788 -0.00002 0.00003 -0.00005 -0.00002 2.09787 A2 2.13667 0.00002 -0.00007 0.00000 -0.00007 2.13660 A3 2.04847 0.00003 0.00005 0.00004 0.00009 2.04856 A4 2.09951 -0.00000 0.00010 -0.00014 -0.00004 2.09947 A5 2.08823 0.00001 -0.00007 0.00014 0.00008 2.08831 A6 2.09159 0.00009 -0.00003 -0.00001 -0.00004 2.09155 A7 2.08166 -0.00005 0.00000 0.00000 0.00001 2.08167 A8 2.10778 0.00002 0.00004 -0.00005 -0.00001 2.10777 A9 2.09368 0.00003 -0.00004 0.00005 0.00000 2.09369 A10 2.11990 0.00000 0.00002 0.00002 0.00003 2.11993 A11 2.07930 0.00000 -0.00001 0.00000 -0.00001 2.07929 A12 2.08399 -0.00000 -0.00000 -0.00002 -0.00002 2.08397 A13 2.07440 0.00002 -0.00001 -0.00001 -0.00002 2.07438 A14 2.10189 -0.00001 0.00001 0.00001 0.00002 2.10191 A15 2.10687 -0.00001 -0.00000 0.00001 0.00001 2.10688 A16 2.10413 -0.00000 -0.00000 0.00000 -0.00000 2.10413 A17 2.08402 0.00001 0.00000 0.00003 0.00003 2.08405 A18 2.09496 -0.00000 0.00000 -0.00003 -0.00003 2.09493 A19 2.09415 -0.00005 0.00003 -0.00000 0.00002 2.09418 A20 2.08781 0.00003 -0.00003 0.00007 0.00004 2.08785 A21 2.10120 0.00002 0.00001 -0.00007 -0.00006 2.10114 A22 1.92106 0.00000 -0.00006 0.00006 -0.00000 1.92105 A23 1.91141 0.00001 0.00000 0.00003 0.00003 1.91144 A24 1.93183 -0.00001 0.00011 -0.00012 -0.00001 1.93182 A25 1.91905 -0.00001 -0.00005 -0.00002 -0.00007 1.91898 A26 1.92086 0.00000 0.00000 0.00003 0.00004 1.92090 A27 1.85873 0.00000 -0.00000 0.00002 0.00001 1.85874 D1 1.98967 0.00344 0.00000 0.00000 0.00000 1.98968 D2 -1.05749 0.00219 -0.00006 0.00009 0.00003 -1.05746 D3 -1.13291 0.00186 -0.00003 0.00011 0.00008 -1.13283 D4 2.10310 0.00061 -0.00008 0.00020 0.00011 2.10322 D5 -0.04989 -0.00081 -0.00029 -0.00001 -0.00030 -0.05019 D6 2.06186 -0.00081 -0.00039 0.00002 -0.00037 2.06148 D7 -2.17719 -0.00081 -0.00033 -0.00002 -0.00034 -2.17753 D8 3.07225 0.00081 -0.00026 -0.00012 -0.00039 3.07186 D9 -1.09920 0.00080 -0.00036 -0.00009 -0.00046 -1.09965 D10 0.94494 0.00080 -0.00030 -0.00013 -0.00043 0.94451 D11 -3.06054 -0.00067 -0.00001 -0.00000 -0.00001 -3.06055 D12 0.06903 -0.00074 -0.00005 0.00011 0.00006 0.06909 D13 -0.01356 0.00058 0.00004 -0.00008 -0.00003 -0.01359 D14 3.11602 0.00051 0.00001 0.00004 0.00004 3.11606 D15 3.08180 0.00065 -0.00003 -0.00001 -0.00004 3.08176 D16 -0.05403 0.00073 0.00002 -0.00008 -0.00006 -0.05410 D17 0.03420 -0.00058 -0.00009 0.00008 -0.00001 0.03419 D18 -3.10164 -0.00051 -0.00005 0.00001 -0.00003 -3.10167 D19 -0.01147 -0.00023 -0.00000 0.00004 0.00004 -0.01144 D20 3.12916 -0.00015 0.00000 0.00002 0.00002 3.12918 D21 -3.14114 -0.00016 0.00003 -0.00007 -0.00004 -3.14118 D22 -0.00051 -0.00008 0.00004 -0.00009 -0.00005 -0.00056 D23 0.01558 -0.00012 0.00001 0.00000 0.00001 0.01558 D24 -3.13249 0.00004 0.00002 0.00002 0.00003 -3.13245 D25 -3.12506 -0.00020 -0.00000 0.00002 0.00002 -3.12503 D26 0.01006 -0.00004 0.00001 0.00004 0.00005 0.01011 D27 0.00542 0.00012 -0.00005 -0.00000 -0.00005 0.00537 D28 3.13399 0.00020 -0.00005 0.00004 -0.00002 3.13397 D29 -3.12968 -0.00004 -0.00007 -0.00002 -0.00008 -3.12976 D30 -0.00111 0.00004 -0.00006 0.00002 -0.00004 -0.00116 D31 -0.03021 0.00023 0.00009 -0.00004 0.00006 -0.03016 D32 3.10558 0.00015 0.00005 0.00003 0.00008 3.10566 D33 3.12449 0.00016 0.00009 -0.00008 0.00002 3.12450 D34 -0.02291 0.00008 0.00005 -0.00001 0.00004 -0.02287 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000869 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-2.110324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2105 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5091 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3948 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0822 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9181 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0942 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1999 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.422 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.3687 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.2928 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.6469 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8392 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.2703 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.7669 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.9592 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4611 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1351 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4038 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8545 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4295 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.715 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.558 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4055 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0323 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9862 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.623 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.3901 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.0685 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.5159 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.6854 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9536 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.0572 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4972 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 113.9999 -DE/DX = 0.0034 ! ! D2 D(1,2,3,8) -60.5899 -DE/DX = 0.0022 ! ! D3 D(14,2,3,4) -64.9111 -DE/DX = 0.0019 ! ! D4 D(14,2,3,8) 120.499 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) -2.8582 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 118.1357 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -124.7439 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) 176.0268 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -62.9793 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 54.1412 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -175.3561 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 3.9551 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.7767 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) 178.5345 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 176.5743 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -3.096 -DE/DX = 0.0007 ! ! D17 D(4,3,8,7) 1.9597 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -177.7106 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.6573 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.2879 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) -179.9742 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.029 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.8925 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4784 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.0525 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.5766 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.3105 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.5643 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.3175 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0637 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.731 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 177.9367 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 179.0199 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -1.3124 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01409570 RMS(Int)= 0.00899777 Iteration 2 RMS(Cart)= 0.00018900 RMS(Int)= 0.00899645 Iteration 3 RMS(Cart)= 0.00000184 RMS(Int)= 0.00899645 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899645 Iteration 1 RMS(Cart)= 0.00812645 RMS(Int)= 0.00517943 Iteration 2 RMS(Cart)= 0.00468299 RMS(Int)= 0.00577735 Iteration 3 RMS(Cart)= 0.00269745 RMS(Int)= 0.00656464 Iteration 4 RMS(Cart)= 0.00155341 RMS(Int)= 0.00711756 Iteration 5 RMS(Cart)= 0.00089448 RMS(Int)= 0.00746113 Iteration 6 RMS(Cart)= 0.00051502 RMS(Int)= 0.00766609 Iteration 7 RMS(Cart)= 0.00029652 RMS(Int)= 0.00778625 Iteration 8 RMS(Cart)= 0.00017072 RMS(Int)= 0.00785611 Iteration 9 RMS(Cart)= 0.00009829 RMS(Int)= 0.00789655 Iteration 10 RMS(Cart)= 0.00005659 RMS(Int)= 0.00791990 Iteration 11 RMS(Cart)= 0.00003258 RMS(Int)= 0.00793337 Iteration 12 RMS(Cart)= 0.00001876 RMS(Int)= 0.00794113 Iteration 13 RMS(Cart)= 0.00001080 RMS(Int)= 0.00794560 Iteration 14 RMS(Cart)= 0.00000622 RMS(Int)= 0.00794818 Iteration 15 RMS(Cart)= 0.00000358 RMS(Int)= 0.00794966 Iteration 16 RMS(Cart)= 0.00000206 RMS(Int)= 0.00795052 Iteration 17 RMS(Cart)= 0.00000119 RMS(Int)= 0.00795101 Iteration 18 RMS(Cart)= 0.00000068 RMS(Int)= 0.00795129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.597412 -1.724286 1.559874 2 6 0 -0.197703 -0.590574 1.703856 3 6 0 1.153891 -0.335000 2.324573 4 6 0 2.140415 0.341863 1.607886 5 6 0 3.398068 0.500784 2.172056 6 6 0 3.688309 0.020403 3.440957 7 6 0 2.694084 -0.646863 4.150975 8 6 0 1.436250 -0.837970 3.594210 9 1 0 0.673426 -1.382537 4.136679 10 1 0 2.911812 -1.026846 5.141797 11 1 0 4.671635 0.161927 3.868310 12 35 0 4.762028 1.407094 1.173322 13 1 0 1.938601 0.729501 0.617849 14 6 0 -1.023168 0.614033 1.316648 15 1 0 -1.949079 0.295125 0.841452 16 1 0 -1.246358 1.206528 2.209149 17 1 0 -0.461394 1.266818 0.643095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210702 0.000000 3 C 2.362613 1.509111 0.000000 4 C 3.430302 2.519017 1.394637 0.000000 5 C 4.614061 3.786799 2.399610 1.387528 0.000000 6 C 4.994979 4.300222 2.792114 2.420632 1.387485 7 C 4.325342 3.788666 2.409397 2.784138 2.393492 8 C 3.009960 2.510866 1.394519 2.415231 2.768306 9 H 2.893397 2.702721 2.147536 3.394173 3.851016 10 H 5.062731 4.656057 3.392004 3.867421 3.374828 11 H 6.053885 5.381596 3.873574 3.398377 2.148039 12 Br 6.219209 5.373182 4.168803 2.862939 1.918138 13 H 3.652375 2.736020 2.159129 1.082204 2.144275 14 C 2.389176 1.510762 2.579955 3.188598 4.504651 15 H 2.534000 2.143716 3.496445 4.160958 5.514054 16 H 3.071215 2.141162 2.854966 3.546744 4.697888 17 H 3.131403 2.155145 2.828840 2.925026 4.221372 6 7 8 9 10 6 C 0.000000 7 C 1.392068 0.000000 8 C 2.414967 1.388760 0.000000 9 H 3.397322 2.150461 1.082925 0.000000 10 H 2.143021 1.083293 2.146622 2.479345 0.000000 11 H 1.081475 2.155168 3.397446 4.294539 2.476273 12 Br 2.866697 4.166719 4.686344 5.768899 5.009607 13 H 3.396209 3.866278 3.401183 4.294594 4.949546 14 C 5.202221 4.841614 3.652991 3.849325 5.727855 15 H 6.213940 5.779208 4.507997 4.533277 6.623356 16 H 5.222566 4.767896 3.646197 3.755557 5.556867 17 H 5.157676 5.091604 4.091487 4.529021 6.072704 11 12 13 14 15 11 H 0.000000 12 Br 2.970113 0.000000 13 H 4.284520 2.956252 0.000000 14 C 6.256689 5.841061 3.045280 0.000000 15 H 7.281035 6.810696 3.918257 1.088496 0.000000 16 H 6.234312 6.100317 3.592180 1.094268 1.787475 17 H 6.162044 5.252139 2.459537 1.093339 1.787943 16 17 16 H 0.000000 17 H 1.752805 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8961025 0.4677681 0.3951374 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4653243123 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.30D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.026326 0.015496 0.026378 Rot= 0.999991 -0.002826 -0.001256 -0.002960 Ang= -0.49 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) = -2958.54391708 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001080353 -0.000005383 0.001881507 2 6 0.000202557 0.000357946 0.001073620 3 6 -0.000427571 -0.001764406 -0.001787267 4 6 -0.000108967 0.002302282 0.001374838 5 6 0.000085901 0.000007987 -0.000005026 6 6 -0.000191606 0.000132106 -0.000041203 7 6 0.000037550 0.000165785 -0.000101832 8 6 0.000494938 -0.001181050 -0.000267596 9 1 -0.000013483 -0.000046991 -0.000246604 10 1 0.000004651 0.000048875 0.000009113 11 1 0.000025959 -0.000040131 -0.000026614 12 35 0.000056152 0.000006769 0.000007204 13 1 0.000103949 -0.000123265 0.000065899 14 6 0.000952172 0.000276006 -0.001825128 15 1 0.000130040 -0.000010122 -0.000048013 16 1 0.000160010 -0.000358191 0.000010570 17 1 -0.000431897 0.000231784 -0.000073470 ------------------------------------------------------------------- Cartesian Forces: Max 0.002302282 RMS 0.000719083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002354901 RMS 0.000544933 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00116 0.01099 0.01711 0.01988 0.02108 Eigenvalues --- 0.02237 0.02342 0.02535 0.02631 0.02854 Eigenvalues --- 0.02998 0.06376 0.06549 0.12477 0.13024 Eigenvalues --- 0.13490 0.14214 0.15417 0.15543 0.15940 Eigenvalues --- 0.16321 0.17848 0.20392 0.21745 0.22252 Eigenvalues --- 0.23154 0.24192 0.24495 0.30320 0.31683 Eigenvalues --- 0.33288 0.34134 0.34619 0.35519 0.35746 Eigenvalues --- 0.35917 0.36073 0.36333 0.42507 0.43831 Eigenvalues --- 0.47166 0.48353 0.48810 0.914231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.21873687D-04 EMin= 1.16299102D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03497620 RMS(Int)= 0.00052219 Iteration 2 RMS(Cart)= 0.00082426 RMS(Int)= 0.00008984 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00008984 Iteration 1 RMS(Cart)= 0.00000300 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000173 RMS(Int)= 0.00000214 Iteration 3 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28790 0.00014 0.00000 0.00065 0.00065 2.28855 R2 2.85181 -0.00044 0.00000 -0.00286 -0.00286 2.84895 R3 2.85493 0.00016 0.00000 0.00056 0.00056 2.85549 R4 2.63548 0.00051 0.00000 0.00111 0.00114 2.63662 R5 2.63526 0.00003 0.00000 0.00151 0.00154 2.63680 R6 2.62205 -0.00003 0.00000 -0.00009 -0.00009 2.62196 R7 2.04507 -0.00012 0.00000 -0.00044 -0.00044 2.04463 R8 2.62197 -0.00024 0.00000 -0.00074 -0.00077 2.62120 R9 3.62476 0.00004 0.00000 0.00022 0.00022 3.62497 R10 2.63063 -0.00013 0.00000 0.00005 0.00002 2.63065 R11 2.04369 0.00001 0.00000 0.00004 0.00004 2.04373 R12 2.62438 0.00002 0.00000 -0.00078 -0.00078 2.62360 R13 2.04713 -0.00001 0.00000 -0.00003 -0.00003 2.04710 R14 2.04643 -0.00009 0.00000 -0.00034 -0.00034 2.04609 R15 2.05696 -0.00009 0.00000 -0.00030 -0.00030 2.05666 R16 2.06787 -0.00022 0.00000 -0.00025 -0.00025 2.06762 R17 2.06611 -0.00004 0.00000 -0.00068 -0.00068 2.06543 A1 2.09808 0.00011 0.00000 -0.00196 -0.00227 2.09581 A2 2.13622 -0.00022 0.00000 -0.00162 -0.00193 2.13429 A3 2.04850 0.00011 0.00000 0.00477 0.00446 2.05296 A4 2.09944 0.00127 0.00000 0.00525 0.00491 2.10435 A5 2.08833 -0.00080 0.00000 -0.00433 -0.00464 2.08369 A6 2.09404 -0.00045 0.00000 -0.00312 -0.00333 2.09070 A7 2.08036 0.00026 0.00000 0.00160 0.00165 2.08201 A8 2.10837 -0.00008 0.00000 0.00022 0.00019 2.10856 A9 2.09437 -0.00018 0.00000 -0.00180 -0.00182 2.09254 A10 2.11976 -0.00008 0.00000 -0.00001 -0.00002 2.11974 A11 2.07937 0.00011 0.00000 0.00004 0.00004 2.07941 A12 2.08406 -0.00003 0.00000 -0.00003 -0.00002 2.08403 A13 2.07488 0.00003 0.00000 -0.00014 -0.00018 2.07471 A14 2.10166 -0.00002 0.00000 0.00004 0.00005 2.10171 A15 2.10664 -0.00000 0.00000 0.00009 0.00011 2.10675 A16 2.10407 0.00011 0.00000 -0.00030 -0.00031 2.10376 A17 2.08414 -0.00008 0.00000 -0.00017 -0.00017 2.08398 A18 2.09492 -0.00003 0.00000 0.00044 0.00045 2.09537 A19 2.09297 0.00013 0.00000 0.00178 0.00181 2.09478 A20 2.08842 -0.00026 0.00000 -0.00324 -0.00326 2.08516 A21 2.10177 0.00013 0.00000 0.00149 0.00147 2.10324 A22 1.92097 -0.00014 0.00000 -0.00195 -0.00195 1.91901 A23 1.91148 -0.00058 0.00000 -0.00036 -0.00036 1.91111 A24 1.93180 0.00084 0.00000 0.00436 0.00436 1.93616 A25 1.91899 0.00019 0.00000 -0.00096 -0.00096 1.91803 A26 1.92096 -0.00029 0.00000 -0.00163 -0.00163 1.91933 A27 1.85874 -0.00002 0.00000 0.00062 0.00061 1.85935 D1 2.09439 0.00235 0.00000 0.00000 -0.00000 2.09439 D2 -0.99080 0.00184 0.00000 0.04493 0.04496 -0.94584 D3 -1.07609 0.00234 0.00000 0.04546 0.04545 -1.03064 D4 2.12190 0.00182 0.00000 0.09039 0.09041 2.21231 D5 -0.07474 0.00009 0.00000 0.01708 0.01707 -0.05767 D6 2.03691 -0.00014 0.00000 0.01442 0.01442 2.05133 D7 -2.20210 -0.00002 0.00000 0.01754 0.01754 -2.18456 D8 3.09642 0.00010 0.00000 -0.02945 -0.02945 3.06697 D9 -1.07511 -0.00013 0.00000 -0.03211 -0.03210 -1.10721 D10 0.96907 -0.00001 0.00000 -0.02899 -0.02898 0.94008 D11 -3.08086 -0.00036 0.00000 0.02599 0.02608 -3.05477 D12 0.04649 -0.00039 0.00000 0.02733 0.02740 0.07389 D13 0.00415 0.00015 0.00000 -0.01912 -0.01910 -0.01495 D14 3.13150 0.00011 0.00000 -0.01779 -0.01778 3.11371 D15 3.10173 0.00046 0.00000 -0.02259 -0.02245 3.07928 D16 -0.03170 0.00044 0.00000 -0.02595 -0.02583 -0.05754 D17 0.01636 -0.00011 0.00000 0.02193 0.02189 0.03825 D18 -3.11707 -0.00013 0.00000 0.01856 0.01850 -3.09857 D19 -0.01850 -0.00010 0.00000 0.00542 0.00545 -0.01304 D20 3.12446 -0.00006 0.00000 0.00295 0.00295 3.12742 D21 3.13722 -0.00007 0.00000 0.00408 0.00413 3.14136 D22 -0.00300 -0.00002 0.00000 0.00161 0.00163 -0.00137 D23 0.01196 0.00002 0.00000 0.00551 0.00551 0.01746 D24 -3.13129 0.00001 0.00000 0.00034 0.00032 -3.13096 D25 -3.13101 -0.00003 0.00000 0.00799 0.00801 -3.12299 D26 0.00894 -0.00003 0.00000 0.00282 0.00283 0.01177 D27 0.00902 0.00002 0.00000 -0.00278 -0.00280 0.00622 D28 3.13993 0.00005 0.00000 -0.00587 -0.00587 3.13406 D29 -3.13092 0.00003 0.00000 0.00241 0.00240 -3.12852 D30 -0.00001 0.00005 0.00000 -0.00068 -0.00067 -0.00068 D31 -0.02308 0.00002 0.00000 -0.01090 -0.01089 -0.03398 D32 3.11029 0.00004 0.00000 -0.00754 -0.00750 3.10279 D33 3.12926 -0.00000 0.00000 -0.00779 -0.00780 3.12146 D34 -0.02056 0.00002 0.00000 -0.00443 -0.00441 -0.02496 Item Value Threshold Converged? Maximum Force 0.001404 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.110554 0.001800 NO RMS Displacement 0.034961 0.001200 NO Predicted change in Energy=-1.644429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.602806 -1.715503 1.613951 2 6 0 -0.210826 -0.576864 1.742365 3 6 0 1.140397 -0.307337 2.354251 4 6 0 2.125251 0.366282 1.631065 5 6 0 3.391835 0.508995 2.179246 6 6 0 3.696492 0.010039 3.437106 7 6 0 2.709458 -0.665379 4.149470 8 6 0 1.444069 -0.842750 3.606477 9 1 0 0.687645 -1.399063 4.145616 10 1 0 2.940090 -1.064736 5.129680 11 1 0 4.686675 0.139302 3.852397 12 35 0 4.749217 1.415318 1.171381 13 1 0 1.915168 0.765556 0.647651 14 6 0 -1.023775 0.612778 1.287212 15 1 0 -1.936189 0.274503 0.799820 16 1 0 -1.272357 1.237135 2.150646 17 1 0 -0.446941 1.241724 0.604353 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211049 0.000000 3 C 2.360028 1.507598 0.000000 4 C 3.431679 2.521739 1.395242 0.000000 5 C 4.607072 3.788024 2.401250 1.387482 0.000000 6 C 4.978490 4.299272 2.794088 2.420226 1.387078 7 C 4.301478 3.785505 2.411008 2.783521 2.393026 8 C 2.986898 2.506848 1.395333 2.414130 2.767309 9 H 2.859149 2.694231 2.146122 3.392068 3.849668 10 H 5.033484 4.651902 3.393457 3.866792 3.374280 11 H 6.035690 5.380580 3.875567 3.398048 2.147724 12 Br 6.216274 5.375578 4.170169 2.863037 1.918254 13 H 3.664640 2.742324 2.159596 1.081969 2.142931 14 C 2.388487 1.511059 2.582407 3.177320 4.506009 15 H 2.529989 2.142450 3.495736 4.146648 5.508688 16 H 3.074803 2.141059 2.871974 3.545715 4.720773 17 H 3.128702 2.158259 2.825132 2.904601 4.213476 6 7 8 9 10 6 C 0.000000 7 C 1.392080 0.000000 8 C 2.414404 1.388348 0.000000 9 H 3.397163 2.150822 1.082743 0.000000 10 H 2.142916 1.083277 2.146509 2.480658 0.000000 11 H 1.081498 2.155261 3.396969 4.294739 2.476231 12 Br 2.866453 4.166405 4.685357 5.767424 5.009166 13 H 3.394847 3.865386 3.400476 4.292802 4.948638 14 C 5.221711 4.874755 3.686165 3.891907 5.769822 15 H 6.225136 5.803927 4.533401 4.569429 6.657277 16 H 5.277330 4.844555 3.718110 3.843313 5.649599 17 H 5.168131 5.115442 4.115058 4.560875 6.104942 11 12 13 14 15 11 H 0.000000 12 Br 2.969845 0.000000 13 H 4.282971 2.954373 0.000000 14 C 6.278025 5.829659 3.011605 0.000000 15 H 7.293753 6.792214 3.885516 1.088338 0.000000 16 H 6.293748 6.103283 3.555517 1.094135 1.786634 17 H 6.174070 5.229886 2.410014 1.092981 1.786500 16 17 16 H 0.000000 17 H 1.752813 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8909044 0.4692783 0.3947872 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5712369529 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.35D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.025370 0.007744 0.032616 Rot= 0.999998 0.000113 -0.001995 -0.000184 Ang= 0.23 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 Symmetry not 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) = -2958.54407704 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001858406 0.000197855 0.003880009 2 6 0.001978481 0.001251988 -0.004785088 3 6 0.001088161 -0.004759880 -0.000523534 4 6 -0.001211270 0.003285248 0.001396856 5 6 0.000010754 0.000022595 -0.000020802 6 6 0.000004989 -0.000005632 0.000009594 7 6 -0.000021840 -0.000005978 -0.000012555 8 6 0.000042556 0.000038432 0.000051492 9 1 -0.000005512 0.000001545 -0.000005238 10 1 0.000004744 -0.000002046 -0.000000029 11 1 0.000005714 -0.000003248 0.000000911 12 35 -0.000010696 -0.000005391 0.000009560 13 1 0.000007401 -0.000010451 0.000009850 14 6 -0.000004040 0.000032867 0.000008963 15 1 0.000003506 -0.000006171 -0.000006498 16 1 -0.000006183 -0.000012271 0.000001707 17 1 -0.000028360 -0.000019462 -0.000015198 ------------------------------------------------------------------- Cartesian Forces: Max 0.004785088 RMS 0.001292993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003624075 RMS 0.000630243 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.64D-04 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 9.0198D-01 4.2981D-01 Trust test= 9.73D-01 RLast= 1.43D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.01140 0.01716 0.01991 0.02109 Eigenvalues --- 0.02237 0.02343 0.02536 0.02635 0.02859 Eigenvalues --- 0.02995 0.06374 0.06544 0.12476 0.13008 Eigenvalues --- 0.13494 0.14208 0.15314 0.15540 0.15941 Eigenvalues --- 0.16267 0.17845 0.20373 0.21743 0.22234 Eigenvalues --- 0.23156 0.24178 0.24493 0.30311 0.31674 Eigenvalues --- 0.33302 0.34134 0.34620 0.35520 0.35746 Eigenvalues --- 0.35919 0.36071 0.36334 0.42491 0.43827 Eigenvalues --- 0.47164 0.48354 0.48808 0.914221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.35688702D-07 EMin= 1.16380515D-03 Quartic linear search produced a step of -0.00825. Iteration 1 RMS(Cart)= 0.00130907 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28855 0.00000 -0.00001 0.00003 0.00002 2.28857 R2 2.84895 0.00004 0.00002 -0.00001 0.00001 2.84896 R3 2.85549 0.00002 -0.00000 0.00008 0.00008 2.85557 R4 2.63662 -0.00000 -0.00001 -0.00001 -0.00002 2.63660 R5 2.63680 0.00001 -0.00001 0.00014 0.00013 2.63693 R6 2.62196 0.00001 0.00000 0.00003 0.00003 2.62199 R7 2.04463 -0.00001 0.00000 -0.00003 -0.00002 2.04460 R8 2.62120 0.00003 0.00001 -0.00000 0.00001 2.62120 R9 3.62497 -0.00002 -0.00000 -0.00008 -0.00008 3.62489 R10 2.63065 0.00002 -0.00000 -0.00000 -0.00000 2.63065 R11 2.04373 0.00001 -0.00000 0.00001 0.00001 2.04375 R12 2.62360 -0.00002 0.00001 -0.00007 -0.00006 2.62354 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 2.04609 0.00000 0.00000 0.00001 0.00001 2.04610 R15 2.05666 0.00000 0.00000 0.00000 0.00001 2.05667 R16 2.06762 -0.00000 0.00000 -0.00006 -0.00005 2.06756 R17 2.06543 -0.00002 0.00001 -0.00001 -0.00000 2.06543 A1 2.09581 0.00003 0.00002 0.00024 0.00026 2.09607 A2 2.13429 -0.00006 0.00002 -0.00042 -0.00040 2.13389 A3 2.05296 0.00005 -0.00004 0.00018 0.00014 2.05310 A4 2.10435 0.00011 -0.00004 0.00073 0.00069 2.10504 A5 2.08369 -0.00005 0.00004 -0.00043 -0.00039 2.08330 A6 2.09070 0.00006 0.00003 -0.00024 -0.00021 2.09049 A7 2.08201 -0.00003 -0.00001 0.00015 0.00013 2.08214 A8 2.10856 0.00001 -0.00000 -0.00002 -0.00002 2.10854 A9 2.09254 0.00001 0.00002 -0.00013 -0.00012 2.09243 A10 2.11974 -0.00001 0.00000 -0.00000 -0.00000 2.11974 A11 2.07941 0.00001 -0.00000 0.00002 0.00002 2.07943 A12 2.08403 0.00000 0.00000 -0.00001 -0.00001 2.08402 A13 2.07471 0.00001 0.00000 -0.00005 -0.00004 2.07466 A14 2.10171 -0.00000 -0.00000 0.00001 0.00001 2.10172 A15 2.10675 -0.00001 -0.00000 0.00003 0.00003 2.10678 A16 2.10376 0.00000 0.00000 -0.00000 0.00000 2.10376 A17 2.08398 -0.00000 0.00000 -0.00002 -0.00002 2.08396 A18 2.09537 -0.00000 -0.00000 0.00002 0.00001 2.09538 A19 2.09478 -0.00002 -0.00001 0.00016 0.00015 2.09492 A20 2.08516 0.00000 0.00003 -0.00017 -0.00015 2.08501 A21 2.10324 0.00002 -0.00001 0.00001 0.00000 2.10324 A22 1.91901 -0.00002 0.00002 -0.00027 -0.00026 1.91876 A23 1.91111 -0.00000 0.00000 0.00030 0.00030 1.91141 A24 1.93616 0.00002 -0.00004 -0.00002 -0.00005 1.93611 A25 1.91803 0.00000 0.00001 0.00016 0.00017 1.91820 A26 1.91933 -0.00002 0.00001 -0.00034 -0.00033 1.91900 A27 1.85935 0.00001 -0.00001 0.00020 0.00019 1.85955 D1 2.09439 0.00362 0.00000 0.00000 0.00000 2.09439 D2 -0.94584 0.00230 -0.00037 -0.00061 -0.00098 -0.94681 D3 -1.03064 0.00196 -0.00038 0.00013 -0.00024 -1.03089 D4 2.21231 0.00063 -0.00075 -0.00048 -0.00122 2.21109 D5 -0.05767 -0.00085 -0.00014 0.00256 0.00242 -0.05526 D6 2.05133 -0.00086 -0.00012 0.00277 0.00265 2.05398 D7 -2.18456 -0.00083 -0.00014 0.00318 0.00304 -2.18152 D8 3.06697 0.00085 0.00024 0.00243 0.00267 3.06964 D9 -1.10721 0.00084 0.00026 0.00264 0.00291 -1.10431 D10 0.94008 0.00087 0.00024 0.00306 0.00329 0.94338 D11 -3.05477 -0.00071 -0.00022 -0.00042 -0.00063 -3.05541 D12 0.07389 -0.00079 -0.00023 -0.00051 -0.00073 0.07316 D13 -0.01495 0.00062 0.00016 0.00018 0.00034 -0.01461 D14 3.11371 0.00054 0.00015 0.00009 0.00024 3.11395 D15 3.07928 0.00069 0.00019 0.00020 0.00038 3.07966 D16 -0.05754 0.00078 0.00021 0.00048 0.00069 -0.05684 D17 0.03825 -0.00063 -0.00018 -0.00046 -0.00064 0.03761 D18 -3.09857 -0.00054 -0.00015 -0.00018 -0.00033 -3.09890 D19 -0.01304 -0.00024 -0.00005 0.00020 0.00015 -0.01289 D20 3.12742 -0.00016 -0.00002 0.00011 0.00008 3.12750 D21 3.14136 -0.00016 -0.00003 0.00029 0.00025 -3.14158 D22 -0.00137 -0.00008 -0.00001 0.00019 0.00018 -0.00119 D23 0.01746 -0.00013 -0.00005 -0.00029 -0.00034 0.01712 D24 -3.13096 0.00003 -0.00000 -0.00030 -0.00030 -3.13126 D25 -3.12299 -0.00021 -0.00007 -0.00020 -0.00027 -3.12326 D26 0.01177 -0.00004 -0.00002 -0.00020 -0.00023 0.01154 D27 0.00622 0.00013 0.00002 0.00001 0.00003 0.00625 D28 3.13406 0.00021 0.00005 0.00004 0.00009 3.13415 D29 -3.12852 -0.00004 -0.00002 0.00001 -0.00001 -3.12853 D30 -0.00068 0.00004 0.00001 0.00005 0.00005 -0.00063 D31 -0.03398 0.00025 0.00009 0.00037 0.00046 -0.03352 D32 3.10279 0.00016 0.00006 0.00008 0.00014 3.10293 D33 3.12146 0.00017 0.00006 0.00033 0.00040 3.12185 D34 -0.02496 0.00008 0.00004 0.00005 0.00008 -0.02488 Item Value Threshold Converged? Maximum Force 0.000111 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.005979 0.001800 NO RMS Displacement 0.001309 0.001200 NO Predicted change in Energy=-1.917472D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.602938 -1.715495 1.613250 2 6 0 -0.210688 -0.576972 1.741968 3 6 0 1.140761 -0.307555 2.353419 4 6 0 2.125901 0.366236 1.630802 5 6 0 3.392248 0.509169 2.179513 6 6 0 3.696530 0.010069 3.437411 7 6 0 2.709221 -0.665348 4.149390 8 6 0 1.444027 -0.842585 3.605983 9 1 0 0.687346 -1.398789 4.144887 10 1 0 2.939506 -1.064756 5.129663 11 1 0 4.686600 0.139255 3.853012 12 35 0 4.749826 1.415868 1.172333 13 1 0 1.916293 0.765458 0.647278 14 6 0 -1.024181 0.612684 1.287680 15 1 0 -1.937935 0.274144 0.802984 16 1 0 -1.270193 1.238349 2.150867 17 1 0 -0.448921 1.240270 0.602247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211059 0.000000 3 C 2.360219 1.507605 0.000000 4 C 3.432269 2.522230 1.395231 0.000000 5 C 4.607743 3.788442 2.401348 1.387498 0.000000 6 C 4.979012 4.299476 2.794258 2.420242 1.387081 7 C 4.301768 3.785414 2.411140 2.783472 2.392996 8 C 2.987142 2.506628 1.395401 2.414030 2.767241 9 H 2.859077 2.693673 2.146098 3.391958 3.849609 10 H 5.033640 4.651681 3.393577 3.866746 3.374255 11 H 6.036211 5.380791 3.875744 3.398076 2.147739 12 Br 6.217067 5.376113 4.170192 2.863024 1.918211 13 H 3.665345 2.743084 2.159565 1.081957 2.142865 14 C 2.388275 1.511102 2.582559 3.178283 4.506764 15 H 2.529310 2.142305 3.495796 4.148315 5.510074 16 H 3.075622 2.141294 2.871157 3.544644 4.719203 17 H 3.127682 2.158260 2.826562 2.907158 4.216261 6 7 8 9 10 6 C 0.000000 7 C 1.392078 0.000000 8 C 2.414375 1.388316 0.000000 9 H 3.397145 2.150798 1.082749 0.000000 10 H 2.142907 1.083279 2.146490 2.480642 0.000000 11 H 1.081504 2.155285 3.396957 4.294741 2.476250 12 Br 2.866405 4.166341 4.685250 5.767331 5.009112 13 H 3.394804 3.865323 3.400408 4.292731 4.948577 14 C 5.222030 4.874529 3.685700 3.890884 5.769354 15 H 6.225523 5.803200 4.532278 4.567179 6.655992 16 H 5.275624 4.842922 3.716805 3.842209 5.647927 17 H 5.170717 5.117369 4.116305 4.561363 6.106724 11 12 13 14 15 11 H 0.000000 12 Br 2.969811 0.000000 13 H 4.282927 2.954256 0.000000 14 C 6.278382 5.830743 3.013277 0.000000 15 H 7.294198 6.794564 3.888535 1.088341 0.000000 16 H 6.291954 6.101612 3.555010 1.094107 1.786717 17 H 6.176835 5.232858 2.412822 1.092981 1.786297 16 17 16 H 0.000000 17 H 1.752916 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8914119 0.4691589 0.3947302 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5531653342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.35D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.001078 0.000852 -0.000428 Rot= 1.000000 -0.000098 0.000077 -0.000024 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) = -2958.54407724 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001788892 0.000191910 0.003905629 2 6 0.001917483 0.001275857 -0.004843935 3 6 0.001116554 -0.004754308 -0.000398820 4 6 -0.001243452 0.003276643 0.001341870 5 6 -0.000003759 -0.000002772 -0.000004629 6 6 0.000001953 0.000002201 0.000003181 7 6 -0.000003095 0.000005394 -0.000003540 8 6 0.000005260 -0.000001237 0.000003778 9 1 0.000002251 0.000001099 0.000001597 10 1 0.000000513 -0.000000317 0.000000133 11 1 -0.000000361 -0.000001061 0.000001550 12 35 -0.000003967 -0.000001361 0.000000089 13 1 -0.000003241 -0.000001108 -0.000001282 14 6 0.000006480 0.000020733 -0.000000297 15 1 0.000000187 -0.000002971 -0.000000910 16 1 -0.000002722 -0.000003356 0.000002475 17 1 -0.000001192 -0.000005347 -0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.004843935 RMS 0.001293667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003617589 RMS 0.000628642 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 21 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-07 DEPred=-1.92D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.45D-03 DXMaxT set to 5.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00108 0.01122 0.01716 0.01993 0.02109 Eigenvalues --- 0.02233 0.02347 0.02544 0.02654 0.02878 Eigenvalues --- 0.02985 0.06246 0.06476 0.12513 0.13170 Eigenvalues --- 0.13558 0.14339 0.15476 0.15674 0.15937 Eigenvalues --- 0.16547 0.17804 0.20174 0.21871 0.22233 Eigenvalues --- 0.23157 0.24162 0.24613 0.30354 0.31618 Eigenvalues --- 0.33484 0.34134 0.34727 0.35532 0.35754 Eigenvalues --- 0.35943 0.36128 0.36346 0.42400 0.43786 Eigenvalues --- 0.47184 0.48341 0.48825 0.915301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.50002271D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22263 -0.22263 Iteration 1 RMS(Cart)= 0.00028049 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28857 -0.00002 0.00000 -0.00002 -0.00002 2.28855 R2 2.84896 0.00000 0.00000 0.00001 0.00001 2.84897 R3 2.85557 0.00001 0.00002 0.00002 0.00004 2.85560 R4 2.63660 -0.00002 -0.00000 0.00002 0.00002 2.63662 R5 2.63693 -0.00002 0.00003 -0.00002 0.00001 2.63693 R6 2.62199 -0.00000 0.00001 -0.00002 -0.00001 2.62198 R7 2.04460 0.00000 -0.00001 0.00001 0.00000 2.04461 R8 2.62120 0.00003 0.00000 0.00000 0.00000 2.62121 R9 3.62489 -0.00000 -0.00002 -0.00000 -0.00002 3.62487 R10 2.63065 0.00002 -0.00000 -0.00000 -0.00001 2.63064 R11 2.04375 0.00000 0.00000 -0.00000 0.00000 2.04375 R12 2.62354 -0.00000 -0.00001 0.00001 -0.00000 2.62353 R13 2.04710 0.00000 0.00000 0.00000 0.00000 2.04710 R14 2.04610 -0.00000 0.00000 -0.00001 -0.00000 2.04610 R15 2.05667 0.00000 0.00000 0.00000 0.00000 2.05667 R16 2.06756 0.00000 -0.00001 0.00000 -0.00001 2.06755 R17 2.06543 0.00000 -0.00000 0.00001 0.00001 2.06544 A1 2.09607 -0.00002 0.00006 -0.00008 -0.00002 2.09605 A2 2.13389 0.00004 -0.00009 0.00011 0.00002 2.13392 A3 2.05310 0.00001 0.00003 -0.00004 -0.00001 2.05309 A4 2.10504 -0.00001 0.00015 -0.00018 -0.00003 2.10501 A5 2.08330 0.00001 -0.00009 0.00015 0.00006 2.08336 A6 2.09049 0.00011 -0.00005 0.00002 -0.00003 2.09046 A7 2.08214 -0.00005 0.00003 -0.00000 0.00003 2.08217 A8 2.10854 0.00002 -0.00000 -0.00002 -0.00003 2.10852 A9 2.09243 0.00003 -0.00003 0.00003 0.00000 2.09243 A10 2.11974 -0.00001 -0.00000 -0.00000 -0.00001 2.11973 A11 2.07943 -0.00000 0.00000 -0.00001 -0.00001 2.07942 A12 2.08402 0.00001 -0.00000 0.00002 0.00002 2.08403 A13 2.07466 0.00002 -0.00001 -0.00000 -0.00001 2.07465 A14 2.10172 -0.00001 0.00000 0.00001 0.00002 2.10174 A15 2.10678 -0.00001 0.00001 -0.00001 -0.00000 2.10678 A16 2.10376 0.00000 0.00000 0.00002 0.00002 2.10378 A17 2.08396 0.00000 -0.00000 -0.00000 -0.00001 2.08395 A18 2.09538 -0.00000 0.00000 -0.00002 -0.00001 2.09537 A19 2.09492 -0.00006 0.00003 -0.00003 0.00000 2.09493 A20 2.08501 0.00003 -0.00003 0.00004 0.00001 2.08502 A21 2.10324 0.00003 0.00000 -0.00001 -0.00001 2.10323 A22 1.91876 -0.00000 -0.00006 -0.00000 -0.00006 1.91870 A23 1.91141 -0.00000 0.00007 0.00000 0.00007 1.91148 A24 1.93611 -0.00000 -0.00001 -0.00005 -0.00006 1.93605 A25 1.91820 0.00000 0.00004 0.00001 0.00004 1.91824 A26 1.91900 -0.00000 -0.00007 -0.00000 -0.00008 1.91892 A27 1.85955 0.00001 0.00004 0.00005 0.00009 1.85964 D1 2.09439 0.00362 0.00000 0.00000 0.00000 2.09440 D2 -0.94681 0.00230 -0.00022 0.00016 -0.00006 -0.94688 D3 -1.03089 0.00196 -0.00005 0.00021 0.00016 -1.03073 D4 2.21109 0.00065 -0.00027 0.00036 0.00009 2.21118 D5 -0.05526 -0.00085 0.00054 0.00018 0.00072 -0.05454 D6 2.05398 -0.00085 0.00059 0.00019 0.00078 2.05475 D7 -2.18152 -0.00084 0.00068 0.00022 0.00089 -2.18063 D8 3.06964 0.00085 0.00060 -0.00004 0.00056 3.07020 D9 -1.10431 0.00084 0.00065 -0.00003 0.00062 -1.10369 D10 0.94338 0.00085 0.00073 0.00000 0.00074 0.94412 D11 -3.05541 -0.00071 -0.00014 0.00006 -0.00008 -3.05549 D12 0.07316 -0.00078 -0.00016 0.00012 -0.00005 0.07311 D13 -0.01461 0.00061 0.00008 -0.00009 -0.00001 -0.01462 D14 3.11395 0.00053 0.00005 -0.00003 0.00002 3.11397 D15 3.07966 0.00069 0.00008 -0.00001 0.00008 3.07974 D16 -0.05684 0.00077 0.00015 -0.00008 0.00007 -0.05677 D17 0.03761 -0.00061 -0.00014 0.00016 0.00001 0.03762 D18 -3.09890 -0.00053 -0.00007 0.00008 0.00001 -3.09889 D19 -0.01289 -0.00024 0.00003 -0.00004 -0.00001 -0.01290 D20 3.12750 -0.00016 0.00002 0.00004 0.00005 3.12755 D21 -3.14158 -0.00017 0.00006 -0.00010 -0.00004 3.14157 D22 -0.00119 -0.00009 0.00004 -0.00002 0.00002 -0.00117 D23 0.01712 -0.00012 -0.00008 0.00010 0.00002 0.01715 D24 -3.13126 0.00004 -0.00007 0.00006 -0.00000 -3.13127 D25 -3.12326 -0.00021 -0.00006 0.00002 -0.00004 -3.12330 D26 0.01154 -0.00004 -0.00005 -0.00001 -0.00007 0.01147 D27 0.00625 0.00013 0.00001 -0.00003 -0.00002 0.00622 D28 3.13415 0.00020 0.00002 -0.00006 -0.00004 3.13411 D29 -3.12853 -0.00004 -0.00000 0.00001 0.00001 -3.12852 D30 -0.00063 0.00004 0.00001 -0.00002 -0.00001 -0.00064 D31 -0.03352 0.00024 0.00010 -0.00010 0.00000 -0.03352 D32 3.10293 0.00016 0.00003 -0.00002 0.00001 3.10294 D33 3.12185 0.00017 0.00009 -0.00007 0.00002 3.12187 D34 -0.02488 0.00008 0.00002 0.00001 0.00003 -0.02485 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001187 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.581822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2111 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5076 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3954 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9182 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0941 -DE/DX = 0.0 ! ! R17 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.096 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.263 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.6341 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.6096 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.3645 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7763 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.298 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.8106 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.8872 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4521 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1425 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4054 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8693 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4199 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7097 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5365 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4022 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0566 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0303 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.4623 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.5068 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.9368 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.516 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.931 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9046 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9507 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5441 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 119.9999 -DE/DX = 0.0036 ! ! D2 D(1,2,3,8) -54.2485 -DE/DX = 0.0023 ! ! D3 D(14,2,3,4) -59.0654 -DE/DX = 0.002 ! ! D4 D(14,2,3,8) 126.6862 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) -3.166 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 117.6842 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -124.992 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) 175.8777 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -63.2722 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 54.0517 -DE/DX = 0.0009 ! ! D11 D(2,3,4,5) -175.0619 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 4.1916 -DE/DX = -0.0008 ! ! D13 D(8,3,4,5) -0.8371 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) 178.4164 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 176.4518 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -3.257 -DE/DX = 0.0008 ! ! D17 D(4,3,8,7) 2.1548 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -177.554 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7384 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.1923 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 180.001 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.0682 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.981 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4083 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -178.9496 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.6611 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.358 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.5735 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.2516 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0361 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.9207 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 177.785 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.869 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -1.4254 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01405498 RMS(Int)= 0.00899656 Iteration 2 RMS(Cart)= 0.00018804 RMS(Int)= 0.00899522 Iteration 3 RMS(Cart)= 0.00000179 RMS(Int)= 0.00899522 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00899522 Iteration 1 RMS(Cart)= 0.00809878 RMS(Int)= 0.00517713 Iteration 2 RMS(Cart)= 0.00466509 RMS(Int)= 0.00577484 Iteration 3 RMS(Cart)= 0.00268614 RMS(Int)= 0.00656157 Iteration 4 RMS(Cart)= 0.00154636 RMS(Int)= 0.00711391 Iteration 5 RMS(Cart)= 0.00089012 RMS(Int)= 0.00745701 Iteration 6 RMS(Cart)= 0.00051234 RMS(Int)= 0.00766161 Iteration 7 RMS(Cart)= 0.00029489 RMS(Int)= 0.00778152 Iteration 8 RMS(Cart)= 0.00016973 RMS(Int)= 0.00785122 Iteration 9 RMS(Cart)= 0.00009769 RMS(Int)= 0.00789155 Iteration 10 RMS(Cart)= 0.00005622 RMS(Int)= 0.00791483 Iteration 11 RMS(Cart)= 0.00003236 RMS(Int)= 0.00792826 Iteration 12 RMS(Cart)= 0.00001862 RMS(Int)= 0.00793599 Iteration 13 RMS(Cart)= 0.00001072 RMS(Int)= 0.00794045 Iteration 14 RMS(Cart)= 0.00000617 RMS(Int)= 0.00794301 Iteration 15 RMS(Cart)= 0.00000355 RMS(Int)= 0.00794449 Iteration 16 RMS(Cart)= 0.00000204 RMS(Int)= 0.00794534 Iteration 17 RMS(Cart)= 0.00000118 RMS(Int)= 0.00794583 Iteration 18 RMS(Cart)= 0.00000068 RMS(Int)= 0.00794611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.651237 -1.710564 1.686567 2 6 0 -0.214804 -0.582213 1.746558 3 6 0 1.143690 -0.327715 2.348758 4 6 0 2.117208 0.371533 1.635155 5 6 0 3.382603 0.521423 2.184272 6 6 0 3.693083 0.011501 3.436678 7 6 0 2.712240 -0.678233 4.144462 8 6 0 1.448296 -0.862735 3.600635 9 1 0 0.695244 -1.426028 4.137255 10 1 0 2.946171 -1.081081 5.122464 11 1 0 4.681896 0.147243 3.853186 12 35 0 4.728761 1.456444 1.187687 13 1 0 1.900480 0.782991 0.658228 14 6 0 -1.005969 0.614331 1.271253 15 1 0 -1.939665 0.285701 0.818667 16 1 0 -1.214704 1.274637 2.118444 17 1 0 -0.429888 1.202764 0.552419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211300 0.000000 3 C 2.360621 1.507621 0.000000 4 C 3.464399 2.521969 1.394961 0.000000 5 C 4.636954 3.788264 2.400172 1.387523 0.000000 6 C 4.990142 4.298905 2.792498 2.420432 1.387421 7 C 4.291845 3.785070 2.409931 2.784366 2.393931 8 C 2.964880 2.506432 1.395073 2.415362 2.768307 9 H 2.810666 2.693630 2.146186 3.393186 3.850793 10 H 5.014278 4.651599 3.392631 3.867634 3.375124 11 H 6.048801 5.380303 3.873990 3.398175 2.147894 12 Br 6.262843 5.376551 4.169418 2.863122 1.918225 13 H 3.713025 2.742749 2.159697 1.081968 2.143343 14 C 2.388191 1.511150 2.582537 3.153666 4.483503 15 H 2.529500 2.142288 3.496360 4.139111 5.499725 16 H 3.068458 2.141493 2.860524 3.485800 4.659066 17 H 3.134129 2.158326 2.836432 2.889803 4.202649 6 7 8 9 10 6 C 0.000000 7 C 1.392388 0.000000 8 C 2.414589 1.388288 0.000000 9 H 3.397696 2.151168 1.082750 0.000000 10 H 2.143243 1.083281 2.146454 2.481189 0.000000 11 H 1.081507 2.155411 3.397058 4.295262 2.476406 12 Br 2.866783 4.167220 4.686401 5.768696 5.009903 13 H 3.395351 3.866260 3.401565 4.293715 4.949509 14 C 5.208988 4.873513 3.692040 3.907832 5.772838 15 H 6.217477 5.799164 4.531725 4.570097 6.652981 16 H 5.236375 4.831081 3.722475 3.875188 5.646806 17 H 5.170778 5.129708 4.133459 4.585577 6.123646 11 12 13 14 15 11 H 0.000000 12 Br 2.970031 0.000000 13 H 4.283481 2.955172 0.000000 14 C 6.263893 5.796832 2.975179 0.000000 15 H 7.285091 6.780466 3.875532 1.088403 0.000000 16 H 6.249019 6.018649 3.475388 1.094216 1.786892 17 H 6.175721 5.203805 2.370236 1.093089 1.786426 16 17 16 H 0.000000 17 H 1.753151 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9038016 0.4690653 0.3935441 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6295493612 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.33D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.025854 0.019014 0.026337 Rot= 0.999991 -0.002920 -0.001227 -0.002761 Ang= -0.48 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) = -2958.54482601 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001116380 0.000173187 0.001955135 2 6 0.000247095 0.000473490 0.000952356 3 6 -0.000402940 -0.002078833 -0.001891082 4 6 -0.000095667 0.002375247 0.001465750 5 6 0.000055863 0.000050797 0.000008491 6 6 -0.000204458 0.000120555 -0.000027051 7 6 0.000065545 0.000159452 -0.000109846 8 6 0.000529145 -0.001092500 -0.000266269 9 1 -0.000033987 -0.000020148 -0.000252498 10 1 0.000011604 0.000046487 0.000009985 11 1 0.000026460 -0.000039429 -0.000026514 12 35 0.000053414 0.000010888 0.000010723 13 1 0.000125159 -0.000150240 0.000078023 14 6 0.000919637 0.000133964 -0.001799666 15 1 0.000130998 -0.000017117 -0.000036288 16 1 0.000133336 -0.000352323 0.000034584 17 1 -0.000444824 0.000206524 -0.000105834 ------------------------------------------------------------------- Cartesian Forces: Max 0.002375247 RMS 0.000746676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002448427 RMS 0.000555281 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00108 0.01119 0.01716 0.01993 0.02109 Eigenvalues --- 0.02233 0.02347 0.02544 0.02654 0.02878 Eigenvalues --- 0.02986 0.06246 0.06476 0.12513 0.13172 Eigenvalues --- 0.13557 0.14337 0.15477 0.15677 0.15936 Eigenvalues --- 0.16561 0.17808 0.20185 0.21871 0.22249 Eigenvalues --- 0.23156 0.24172 0.24610 0.30362 0.31622 Eigenvalues --- 0.33478 0.34134 0.34725 0.35532 0.35753 Eigenvalues --- 0.35942 0.36128 0.36344 0.42397 0.43790 Eigenvalues --- 0.47185 0.48341 0.48826 0.915301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.86240739D-04 EMin= 1.08293886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03212383 RMS(Int)= 0.00045613 Iteration 2 RMS(Cart)= 0.00071104 RMS(Int)= 0.00007664 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00007664 Iteration 1 RMS(Cart)= 0.00000422 RMS(Int)= 0.00000271 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000343 Iteration 4 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28902 0.00014 0.00000 0.00080 0.00080 2.28983 R2 2.84899 -0.00039 0.00000 -0.00268 -0.00268 2.84631 R3 2.85566 0.00019 0.00000 0.00056 0.00056 2.85622 R4 2.63609 0.00054 0.00000 0.00108 0.00110 2.63719 R5 2.63631 0.00005 0.00000 0.00163 0.00165 2.63796 R6 2.62204 -0.00004 0.00000 0.00000 0.00000 2.62204 R7 2.04462 -0.00015 0.00000 -0.00057 -0.00057 2.04406 R8 2.62185 -0.00025 0.00000 -0.00074 -0.00076 2.62109 R9 3.62492 0.00004 0.00000 0.00023 0.00023 3.62515 R10 2.63123 -0.00016 0.00000 -0.00003 -0.00005 2.63118 R11 2.04375 0.00001 0.00000 0.00006 0.00006 2.04381 R12 2.62348 0.00003 0.00000 -0.00076 -0.00076 2.62273 R13 2.04710 -0.00001 0.00000 -0.00002 -0.00002 2.04708 R14 2.04610 -0.00009 0.00000 -0.00030 -0.00030 2.04580 R15 2.05678 -0.00009 0.00000 -0.00032 -0.00032 2.05647 R16 2.06777 -0.00021 0.00000 -0.00039 -0.00039 2.06738 R17 2.06564 -0.00005 0.00000 -0.00062 -0.00062 2.06502 A1 2.09635 0.00005 0.00000 -0.00171 -0.00199 2.09436 A2 2.13338 -0.00028 0.00000 -0.00234 -0.00262 2.13076 A3 2.05300 0.00023 0.00000 0.00528 0.00500 2.05800 A4 2.10497 0.00130 0.00000 0.00657 0.00631 2.11128 A5 2.08340 -0.00078 0.00000 -0.00532 -0.00555 2.07784 A6 2.09314 -0.00050 0.00000 -0.00335 -0.00351 2.08963 A7 2.08077 0.00027 0.00000 0.00166 0.00169 2.08246 A8 2.10915 -0.00008 0.00000 0.00041 0.00039 2.10955 A9 2.09316 -0.00020 0.00000 -0.00206 -0.00207 2.09108 A10 2.11955 -0.00007 0.00000 0.00005 0.00004 2.11959 A11 2.07951 0.00011 0.00000 0.00011 0.00012 2.07962 A12 2.08413 -0.00004 0.00000 -0.00016 -0.00015 2.08397 A13 2.07519 0.00002 0.00000 -0.00015 -0.00018 2.07501 A14 2.10147 -0.00002 0.00000 -0.00004 -0.00003 2.10144 A15 2.10652 -0.00000 0.00000 0.00018 0.00019 2.10671 A16 2.10371 0.00011 0.00000 -0.00038 -0.00039 2.10332 A17 2.08405 -0.00008 0.00000 -0.00015 -0.00015 2.08390 A18 2.09536 -0.00003 0.00000 0.00052 0.00052 2.09588 A19 2.09363 0.00016 0.00000 0.00199 0.00202 2.09565 A20 2.08564 -0.00029 0.00000 -0.00359 -0.00360 2.08203 A21 2.10389 0.00014 0.00000 0.00162 0.00160 2.10549 A22 1.91861 -0.00015 0.00000 -0.00234 -0.00234 1.91628 A23 1.91152 -0.00055 0.00000 0.00069 0.00069 1.91221 A24 1.93603 0.00084 0.00000 0.00390 0.00390 1.93993 A25 1.91825 0.00017 0.00000 -0.00046 -0.00046 1.91780 A26 1.91898 -0.00029 0.00000 -0.00236 -0.00236 1.91662 A27 1.85964 -0.00001 0.00000 0.00066 0.00065 1.86029 D1 2.19911 0.00245 0.00000 0.00000 -0.00000 2.19911 D2 -0.88024 0.00185 0.00000 0.03900 0.03904 -0.84120 D3 -0.97402 0.00237 0.00000 0.04296 0.04296 -0.93106 D4 2.22982 0.00178 0.00000 0.08196 0.08200 2.31181 D5 -0.07909 0.00006 0.00000 0.02464 0.02463 -0.05446 D6 2.03019 -0.00017 0.00000 0.02305 0.02303 2.05322 D7 -2.20518 -0.00002 0.00000 0.02660 0.02660 -2.17859 D8 3.09475 0.00013 0.00000 -0.01931 -0.01930 3.07546 D9 -1.07915 -0.00010 0.00000 -0.02090 -0.02089 -1.10005 D10 0.96866 0.00005 0.00000 -0.01734 -0.01733 0.95133 D11 -3.07590 -0.00042 0.00000 0.02161 0.02171 -3.05418 D12 0.05043 -0.00045 0.00000 0.02267 0.02275 0.07318 D13 0.00311 0.00017 0.00000 -0.01768 -0.01766 -0.01455 D14 3.12943 0.00014 0.00000 -0.01662 -0.01662 3.11281 D15 3.09959 0.00050 0.00000 -0.01929 -0.01914 3.08045 D16 -0.03447 0.00048 0.00000 -0.02218 -0.02205 -0.05652 D17 0.01981 -0.00015 0.00000 0.01909 0.01905 0.03886 D18 -3.11425 -0.00017 0.00000 0.01620 0.01614 -3.09811 D19 -0.01997 -0.00009 0.00000 0.00609 0.00612 -0.01386 D20 3.12283 -0.00005 0.00000 0.00322 0.00322 3.12605 D21 3.13674 -0.00006 0.00000 0.00502 0.00507 -3.14137 D22 -0.00364 -0.00002 0.00000 0.00215 0.00218 -0.00146 D23 0.01353 -0.00000 0.00000 0.00418 0.00417 0.01770 D24 -3.13009 0.00001 0.00000 -0.00054 -0.00055 -3.13064 D25 -3.12928 -0.00004 0.00000 0.00706 0.00708 -3.12220 D26 0.01029 -0.00003 0.00000 0.00234 0.00235 0.01263 D27 0.00989 0.00002 0.00000 -0.00288 -0.00290 0.00699 D28 3.14006 0.00006 0.00000 -0.00509 -0.00509 3.13497 D29 -3.12967 0.00001 0.00000 0.00186 0.00184 -3.12783 D30 0.00050 0.00005 0.00000 -0.00036 -0.00035 0.00015 D31 -0.02645 0.00005 0.00000 -0.00875 -0.00874 -0.03519 D32 3.10753 0.00007 0.00000 -0.00585 -0.00581 3.10172 D33 3.12663 0.00001 0.00000 -0.00652 -0.00653 3.12011 D34 -0.02257 0.00003 0.00000 -0.00362 -0.00360 -0.02617 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.107459 0.001800 NO RMS Displacement 0.032110 0.001200 NO Predicted change in Energy=-1.458024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.656859 -1.698727 1.735186 2 6 0 -0.226864 -0.566826 1.781862 3 6 0 1.132037 -0.301342 2.374786 4 6 0 2.105216 0.394996 1.656749 5 6 0 3.378091 0.529867 2.192307 6 6 0 3.700513 0.001601 3.433599 7 6 0 2.725406 -0.695818 4.141728 8 6 0 1.454862 -0.866227 3.609839 9 1 0 0.706333 -1.439379 4.142011 10 1 0 2.970076 -1.117178 5.109231 11 1 0 4.695328 0.125373 3.839487 12 35 0 4.719426 1.465751 1.189814 13 1 0 1.882699 0.817308 0.686108 14 6 0 -1.007266 0.611189 1.245470 15 1 0 -1.932926 0.263780 0.790810 16 1 0 -1.230957 1.304575 2.061579 17 1 0 -0.421711 1.171056 0.512121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211724 0.000000 3 C 2.358373 1.506205 0.000000 4 C 3.466827 2.525738 1.395543 0.000000 5 C 4.632107 3.790369 2.401867 1.387524 0.000000 6 C 4.976185 4.298329 2.794624 2.420109 1.387022 7 C 4.270479 3.781733 2.411746 2.783816 2.393438 8 C 2.943933 2.501867 1.395946 2.414168 2.767181 9 H 2.778193 2.683748 2.144630 3.390919 3.849360 10 H 4.987688 4.647009 3.394284 3.867077 3.374564 11 H 6.033352 5.379678 3.876142 3.397900 2.147541 12 Br 6.262252 5.380304 4.170867 2.863326 1.918345 13 H 3.725635 2.750774 2.160209 1.081667 2.141834 14 C 2.387115 1.511444 2.585476 3.146972 4.487145 15 H 2.524208 2.140733 3.496047 4.132028 5.499263 16 H 3.075052 2.142099 2.874163 3.481562 4.675531 17 H 3.128392 2.161120 2.837536 2.880591 4.203885 6 7 8 9 10 6 C 0.000000 7 C 1.392361 0.000000 8 C 2.413946 1.387886 0.000000 9 H 3.397556 2.151637 1.082592 0.000000 10 H 2.143116 1.083269 2.146399 2.482713 0.000000 11 H 1.081537 2.155527 3.396562 4.295586 2.476425 12 Br 2.866443 4.166808 4.685299 5.767163 5.009349 13 H 3.393896 3.865360 3.400814 4.291822 4.948600 14 C 5.227111 4.901981 3.719552 3.940964 5.808197 15 H 6.228058 5.818035 4.549829 4.593145 6.677966 16 H 5.282005 4.897081 3.784589 3.951022 5.727281 17 H 5.186077 5.153990 4.155467 4.611177 6.154158 11 12 13 14 15 11 H 0.000000 12 Br 2.969505 0.000000 13 H 4.281758 2.953171 0.000000 14 C 6.283671 5.790369 2.950808 0.000000 15 H 7.297078 6.771833 3.856988 1.088235 0.000000 16 H 6.298598 6.016063 3.438635 1.094010 1.786300 17 H 6.192650 5.193978 2.337888 1.092761 1.784541 16 17 16 H 0.000000 17 H 1.753148 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9010370 0.4701064 0.3930217 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6799771754 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.38D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.020192 0.012729 0.029533 Rot= 0.999999 -0.000293 -0.001611 -0.000103 Ang= -0.19 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 Symmetry not 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) = -2958.54497016 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001734710 0.000596004 0.003786084 2 6 0.001790325 0.000726521 -0.004624760 3 6 0.001084538 -0.004636818 -0.000610631 4 6 -0.001157360 0.003229447 0.001460658 5 6 -0.000016722 -0.000012799 -0.000018839 6 6 0.000015745 0.000022354 0.000007604 7 6 -0.000024908 0.000013833 -0.000025892 8 6 0.000052620 0.000036867 0.000049094 9 1 0.000012129 0.000005754 0.000001399 10 1 0.000004278 -0.000011768 -0.000006525 11 1 -0.000001559 -0.000004976 0.000008892 12 35 -0.000023127 -0.000002533 0.000007411 13 1 -0.000017377 0.000009611 0.000000551 14 6 0.000039721 0.000096665 -0.000022498 15 1 0.000003626 -0.000015743 0.000007842 16 1 -0.000021427 -0.000011690 0.000024576 17 1 -0.000005792 -0.000040730 -0.000044967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636818 RMS 0.001250879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003586447 RMS 0.000623534 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.44D-04 DEPred=-1.46D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 9.0198D-01 3.8701D-01 Trust test= 9.89D-01 RLast= 1.29D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.01157 0.01719 0.01994 0.02113 Eigenvalues --- 0.02233 0.02343 0.02538 0.02636 0.02860 Eigenvalues --- 0.02966 0.06235 0.06476 0.12511 0.13167 Eigenvalues --- 0.13546 0.14349 0.15470 0.15698 0.15942 Eigenvalues --- 0.16592 0.17803 0.20170 0.21880 0.22235 Eigenvalues --- 0.23158 0.24165 0.24611 0.30353 0.31617 Eigenvalues --- 0.33483 0.34134 0.34728 0.35531 0.35753 Eigenvalues --- 0.35942 0.36130 0.36346 0.42386 0.43784 Eigenvalues --- 0.47186 0.48343 0.48828 0.915391000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21229396D-06 EMin= 1.08068189D-03 Quartic linear search produced a step of 0.00537. Iteration 1 RMS(Cart)= 0.00408537 RMS(Int)= 0.00001949 Iteration 2 RMS(Cart)= 0.00001998 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28983 -0.00009 0.00000 -0.00011 -0.00011 2.28972 R2 2.84631 0.00004 -0.00001 0.00016 0.00015 2.84646 R3 2.85622 0.00003 0.00000 0.00021 0.00021 2.85642 R4 2.63719 0.00001 0.00001 0.00011 0.00012 2.63731 R5 2.63796 0.00000 0.00001 0.00006 0.00007 2.63802 R6 2.62204 -0.00003 0.00000 -0.00006 -0.00006 2.62198 R7 2.04406 0.00001 -0.00000 0.00002 0.00001 2.04407 R8 2.62109 0.00002 -0.00000 0.00001 0.00000 2.62109 R9 3.62515 -0.00002 0.00000 -0.00012 -0.00012 3.62503 R10 2.63118 0.00002 -0.00000 -0.00003 -0.00003 2.63115 R11 2.04381 0.00000 0.00000 0.00000 0.00001 2.04381 R12 2.62273 -0.00002 -0.00000 -0.00004 -0.00005 2.62268 R13 2.04708 -0.00000 -0.00000 0.00000 0.00000 2.04708 R14 2.04580 -0.00001 -0.00000 -0.00002 -0.00002 2.04578 R15 2.05647 -0.00000 -0.00000 -0.00002 -0.00003 2.05644 R16 2.06738 0.00002 -0.00000 -0.00010 -0.00010 2.06728 R17 2.06502 0.00001 -0.00000 0.00014 0.00014 2.06516 A1 2.09436 0.00001 -0.00001 0.00024 0.00023 2.09459 A2 2.13076 0.00001 -0.00001 -0.00012 -0.00014 2.13063 A3 2.05800 -0.00001 0.00003 -0.00014 -0.00011 2.05789 A4 2.11128 -0.00002 0.00003 -0.00007 -0.00003 2.11125 A5 2.07784 0.00008 -0.00003 0.00049 0.00046 2.07830 A6 2.08963 0.00006 -0.00002 -0.00028 -0.00030 2.08933 A7 2.08246 -0.00002 0.00001 0.00024 0.00025 2.08271 A8 2.10955 -0.00000 0.00000 -0.00010 -0.00010 2.10945 A9 2.09108 0.00003 -0.00001 -0.00013 -0.00014 2.09095 A10 2.11959 -0.00000 0.00000 -0.00004 -0.00004 2.11955 A11 2.07962 -0.00002 0.00000 -0.00003 -0.00003 2.07960 A12 2.08397 0.00002 -0.00000 0.00006 0.00006 2.08404 A13 2.07501 0.00000 -0.00000 -0.00012 -0.00012 2.07489 A14 2.10144 0.00001 -0.00000 0.00008 0.00008 2.10152 A15 2.10671 -0.00001 0.00000 0.00004 0.00004 2.10675 A16 2.10332 0.00002 -0.00000 0.00014 0.00014 2.10346 A17 2.08390 -0.00001 -0.00000 -0.00002 -0.00003 2.08388 A18 2.09588 -0.00001 0.00000 -0.00012 -0.00011 2.09577 A19 2.09565 -0.00004 0.00001 0.00008 0.00009 2.09574 A20 2.08203 0.00003 -0.00002 -0.00001 -0.00003 2.08200 A21 2.10549 0.00001 0.00001 -0.00007 -0.00006 2.10543 A22 1.91628 -0.00003 -0.00001 -0.00046 -0.00048 1.91580 A23 1.91221 -0.00000 0.00000 0.00112 0.00112 1.91333 A24 1.93993 -0.00001 0.00002 -0.00104 -0.00102 1.93891 A25 1.91780 0.00000 -0.00000 0.00063 0.00062 1.91842 A26 1.91662 -0.00000 -0.00001 -0.00081 -0.00082 1.91580 A27 1.86029 0.00005 0.00000 0.00062 0.00062 1.86091 D1 2.19911 0.00359 -0.00000 0.00000 0.00000 2.19911 D2 -0.84120 0.00226 0.00021 -0.00159 -0.00138 -0.84258 D3 -0.93106 0.00198 0.00023 0.00164 0.00187 -0.92919 D4 2.31181 0.00065 0.00044 0.00004 0.00049 2.31230 D5 -0.05446 -0.00082 0.00013 0.01044 0.01057 -0.04389 D6 2.05322 -0.00083 0.00012 0.01162 0.01175 2.06497 D7 -2.17859 -0.00079 0.00014 0.01246 0.01260 -2.16598 D8 3.07546 0.00083 -0.00010 0.00877 0.00867 3.08412 D9 -1.10005 0.00081 -0.00011 0.00996 0.00984 -1.09020 D10 0.95133 0.00086 -0.00009 0.01079 0.01070 0.96203 D11 -3.05418 -0.00072 0.00012 -0.00129 -0.00117 -3.05535 D12 0.07318 -0.00079 0.00012 -0.00084 -0.00071 0.07246 D13 -0.01455 0.00061 -0.00009 0.00036 0.00026 -0.01428 D14 3.11281 0.00055 -0.00009 0.00081 0.00072 3.11353 D15 3.08045 0.00069 -0.00010 0.00092 0.00082 3.08127 D16 -0.05652 0.00077 -0.00012 0.00121 0.00110 -0.05542 D17 0.03886 -0.00062 0.00010 -0.00066 -0.00056 0.03830 D18 -3.09811 -0.00053 0.00009 -0.00037 -0.00028 -3.09840 D19 -0.01386 -0.00024 0.00003 -0.00000 0.00003 -0.01383 D20 3.12605 -0.00015 0.00002 0.00045 0.00046 3.12652 D21 -3.14137 -0.00018 0.00003 -0.00045 -0.00042 3.14140 D22 -0.00146 -0.00009 0.00001 0.00000 0.00001 -0.00145 D23 0.01770 -0.00012 0.00002 -0.00005 -0.00003 0.01767 D24 -3.13064 0.00004 -0.00000 -0.00011 -0.00011 -3.13076 D25 -3.12220 -0.00021 0.00004 -0.00050 -0.00047 -3.12267 D26 0.01263 -0.00005 0.00001 -0.00056 -0.00055 0.01209 D27 0.00699 0.00012 -0.00002 -0.00025 -0.00026 0.00672 D28 3.13497 0.00020 -0.00003 -0.00022 -0.00024 3.13473 D29 -3.12783 -0.00004 0.00001 -0.00019 -0.00018 -3.12801 D30 0.00015 0.00003 -0.00000 -0.00016 -0.00016 -0.00001 D31 -0.03519 0.00025 -0.00005 0.00060 0.00056 -0.03463 D32 3.10172 0.00016 -0.00003 0.00031 0.00027 3.10200 D33 3.12011 0.00017 -0.00004 0.00057 0.00053 3.12064 D34 -0.02617 0.00008 -0.00002 0.00027 0.00025 -0.02591 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.017232 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-6.254483D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.657446 -1.698785 1.733679 2 6 0 -0.227273 -0.567078 1.781955 3 6 0 1.131868 -0.302365 2.374876 4 6 0 2.104810 0.395074 1.657470 5 6 0 3.377527 0.530637 2.193140 6 6 0 3.700266 0.001913 3.434156 7 6 0 2.725536 -0.696587 4.141704 8 6 0 1.455070 -0.867374 3.609814 9 1 0 0.706913 -1.441168 4.141790 10 1 0 2.970431 -1.118543 5.108893 11 1 0 4.694967 0.126082 3.840210 12 35 0 4.717892 1.468728 1.191532 13 1 0 1.882032 0.818144 0.687211 14 6 0 -1.006776 0.611527 1.245242 15 1 0 -1.936668 0.265112 0.798562 16 1 0 -1.221838 1.310868 2.058513 17 1 0 -0.423906 1.163815 0.503941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211668 0.000000 3 C 2.358552 1.506284 0.000000 4 C 3.467003 2.525835 1.395604 0.000000 5 C 4.632757 3.790598 2.402063 1.387490 0.000000 6 C 4.977314 4.298730 2.794876 2.420057 1.387023 7 C 4.271715 3.782098 2.411819 2.783603 2.393340 8 C 2.945140 2.502303 1.395982 2.414040 2.767172 9 H 2.779719 2.684317 2.144631 3.390833 3.849342 10 H 4.989012 4.647358 3.394305 3.866867 3.374484 11 H 6.034562 5.380087 3.876397 3.397886 2.147593 12 Br 6.262693 5.380312 4.170929 2.863220 1.918284 13 H 3.725450 2.750722 2.160209 1.081674 2.141725 14 C 2.387078 1.511555 2.585550 3.146228 4.486331 15 H 2.523438 2.140475 3.496099 4.133782 5.500547 16 H 3.079296 2.142972 2.870982 3.473629 4.667017 17 H 3.124304 2.160550 2.840865 2.883746 4.207754 6 7 8 9 10 6 C 0.000000 7 C 1.392346 0.000000 8 C 2.414005 1.387861 0.000000 9 H 3.397557 2.151567 1.082579 0.000000 10 H 2.143087 1.083270 2.146309 2.482517 0.000000 11 H 1.081540 2.155538 3.396612 4.295556 2.476423 12 Br 2.866439 4.166724 4.685240 5.767103 5.009322 13 H 3.393806 3.865156 3.400717 4.291796 4.948398 14 C 5.226780 4.902123 3.720085 3.942116 5.808538 15 H 6.228215 5.817010 4.548576 4.590978 6.676307 16 H 5.275687 4.894009 3.783796 3.953964 5.725555 17 H 5.190855 5.158818 4.159655 4.615044 6.159242 11 12 13 14 15 11 H 0.000000 12 Br 2.969633 0.000000 13 H 4.281700 2.952914 0.000000 14 C 6.283263 5.788740 2.949459 0.000000 15 H 7.297228 6.773942 3.860144 1.088221 0.000000 16 H 6.291801 6.004746 3.428886 1.093955 1.786635 17 H 6.197616 5.196522 2.338895 1.092835 1.784073 16 17 16 H 0.000000 17 H 1.753572 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9004848 0.4701793 0.3930299 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6802639226 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000554 0.002251 0.000250 Rot= 1.000000 -0.000373 0.000041 -0.000247 Ang= -0.05 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) = -2958.54497091 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001756429 0.000526752 0.003862561 2 6 0.001888636 0.000781831 -0.004749549 3 6 0.001131265 -0.004538257 -0.000538759 4 6 -0.001233599 0.003228269 0.001415681 5 6 -0.000026200 -0.000010972 0.000016197 6 6 0.000011282 0.000004109 -0.000008357 7 6 -0.000000005 0.000006167 0.000005367 8 6 -0.000009143 -0.000011125 -0.000030334 9 1 0.000002499 0.000001275 0.000012699 10 1 0.000002788 -0.000001081 -0.000000398 11 1 -0.000005068 -0.000003162 0.000007945 12 35 -0.000004019 -0.000002437 -0.000004688 13 1 -0.000014083 -0.000000419 0.000000121 14 6 0.000035466 0.000043412 0.000018394 15 1 -0.000009702 -0.000008795 0.000004663 16 1 -0.000011088 -0.000001371 -0.000002590 17 1 -0.000002600 -0.000014196 -0.000008953 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749549 RMS 0.001261332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003601626 RMS 0.000625743 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.49D-07 DEPred=-6.25D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.67D-02 DXMaxT set to 5.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00075 0.01190 0.01721 0.01996 0.02108 Eigenvalues --- 0.02249 0.02348 0.02562 0.02673 0.02894 Eigenvalues --- 0.03140 0.06128 0.06463 0.12505 0.13246 Eigenvalues --- 0.13570 0.14354 0.15471 0.15603 0.15926 Eigenvalues --- 0.16542 0.17880 0.20402 0.21845 0.22329 Eigenvalues --- 0.23164 0.24087 0.24586 0.30356 0.31681 Eigenvalues --- 0.33840 0.34142 0.34736 0.35531 0.35753 Eigenvalues --- 0.35943 0.36134 0.36426 0.42710 0.43870 Eigenvalues --- 0.47181 0.48349 0.48794 0.913411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.25863916D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53804 -0.53804 Iteration 1 RMS(Cart)= 0.00224261 RMS(Int)= 0.00000592 Iteration 2 RMS(Cart)= 0.00000604 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28972 -0.00002 -0.00006 0.00002 -0.00003 2.28969 R2 2.84646 -0.00002 0.00008 -0.00008 0.00000 2.84647 R3 2.85642 0.00001 0.00011 -0.00009 0.00002 2.85644 R4 2.63731 -0.00003 0.00006 -0.00007 -0.00001 2.63730 R5 2.63802 -0.00004 0.00004 -0.00007 -0.00003 2.63799 R6 2.62198 -0.00001 -0.00003 -0.00002 -0.00006 2.62192 R7 2.04407 0.00000 0.00001 -0.00000 0.00000 2.04407 R8 2.62109 0.00003 0.00000 0.00001 0.00001 2.62110 R9 3.62503 -0.00000 -0.00006 0.00004 -0.00002 3.62501 R10 2.63115 0.00002 -0.00002 -0.00001 -0.00003 2.63112 R11 2.04381 -0.00000 0.00000 -0.00001 -0.00000 2.04381 R12 2.62268 -0.00000 -0.00003 0.00005 0.00002 2.62270 R13 2.04708 0.00000 0.00000 0.00000 0.00000 2.04709 R14 2.04578 0.00000 -0.00001 0.00002 0.00001 2.04578 R15 2.05644 0.00001 -0.00001 0.00004 0.00003 2.05647 R16 2.06728 -0.00000 -0.00006 -0.00003 -0.00009 2.06719 R17 2.06516 -0.00000 0.00008 -0.00001 0.00007 2.06523 A1 2.09459 -0.00003 0.00012 -0.00019 -0.00007 2.09452 A2 2.13063 0.00006 -0.00007 0.00018 0.00011 2.13073 A3 2.05789 -0.00001 -0.00006 0.00001 -0.00005 2.05784 A4 2.11125 -0.00002 -0.00002 -0.00002 -0.00003 2.11121 A5 2.07830 0.00000 0.00025 -0.00026 -0.00002 2.07829 A6 2.08933 0.00013 -0.00016 0.00018 0.00002 2.08934 A7 2.08271 -0.00007 0.00013 -0.00016 -0.00003 2.08268 A8 2.10945 0.00002 -0.00005 -0.00002 -0.00008 2.10937 A9 2.09095 0.00005 -0.00007 0.00018 0.00011 2.09105 A10 2.11955 0.00000 -0.00002 0.00006 0.00005 2.11960 A11 2.07960 -0.00001 -0.00001 -0.00004 -0.00006 2.07954 A12 2.08404 0.00001 0.00003 -0.00002 0.00001 2.08405 A13 2.07489 0.00002 -0.00006 0.00003 -0.00004 2.07486 A14 2.10152 0.00000 0.00004 0.00003 0.00008 2.10160 A15 2.10675 -0.00002 0.00002 -0.00006 -0.00004 2.10671 A16 2.10346 -0.00001 0.00007 -0.00006 0.00001 2.10347 A17 2.08388 0.00000 -0.00001 -0.00001 -0.00002 2.08385 A18 2.09577 0.00000 -0.00006 0.00007 0.00001 2.09578 A19 2.09574 -0.00006 0.00005 -0.00006 -0.00001 2.09573 A20 2.08200 0.00004 -0.00002 0.00010 0.00008 2.08208 A21 2.10543 0.00002 -0.00003 -0.00004 -0.00007 2.10537 A22 1.91580 -0.00001 -0.00026 0.00008 -0.00018 1.91562 A23 1.91333 0.00001 0.00060 0.00008 0.00068 1.91401 A24 1.93891 -0.00001 -0.00055 -0.00002 -0.00057 1.93834 A25 1.91842 -0.00001 0.00034 -0.00007 0.00027 1.91869 A26 1.91580 0.00000 -0.00044 0.00004 -0.00040 1.91540 A27 1.86091 0.00001 0.00034 -0.00011 0.00022 1.86114 D1 2.19911 0.00360 0.00000 0.00000 0.00000 2.19912 D2 -0.84258 0.00230 -0.00074 0.00115 0.00040 -0.84218 D3 -0.92919 0.00195 0.00100 -0.00058 0.00042 -0.92877 D4 2.31230 0.00064 0.00026 0.00056 0.00082 2.31312 D5 -0.04389 -0.00084 0.00569 -0.00012 0.00557 -0.03833 D6 2.06497 -0.00085 0.00632 -0.00011 0.00621 2.07118 D7 -2.16598 -0.00083 0.00678 -0.00021 0.00657 -2.15942 D8 3.08412 0.00085 0.00466 0.00047 0.00514 3.08926 D9 -1.09020 0.00084 0.00530 0.00049 0.00578 -1.08442 D10 0.96203 0.00086 0.00576 0.00038 0.00614 0.96817 D11 -3.05535 -0.00070 -0.00063 0.00088 0.00025 -3.05510 D12 0.07246 -0.00078 -0.00038 0.00078 0.00040 0.07286 D13 -0.01428 0.00061 0.00014 -0.00029 -0.00015 -0.01443 D14 3.11353 0.00053 0.00039 -0.00039 -0.00000 3.11353 D15 3.08127 0.00067 0.00044 -0.00071 -0.00027 3.08100 D16 -0.05542 0.00076 0.00059 -0.00103 -0.00044 -0.05586 D17 0.03830 -0.00061 -0.00030 0.00043 0.00013 0.03843 D18 -3.09840 -0.00052 -0.00015 0.00011 -0.00004 -3.09844 D19 -0.01383 -0.00024 0.00002 0.00011 0.00013 -0.01370 D20 3.12652 -0.00016 0.00025 -0.00023 0.00002 3.12654 D21 3.14140 -0.00017 -0.00023 0.00021 -0.00002 3.14138 D22 -0.00145 -0.00009 0.00001 -0.00013 -0.00013 -0.00157 D23 0.01767 -0.00012 -0.00002 -0.00006 -0.00008 0.01759 D24 -3.13076 0.00004 -0.00006 0.00002 -0.00004 -3.13080 D25 -3.12267 -0.00020 -0.00025 0.00028 0.00003 -3.12264 D26 0.01209 -0.00004 -0.00029 0.00036 0.00007 0.01216 D27 0.00672 0.00013 -0.00014 0.00019 0.00005 0.00677 D28 3.13473 0.00020 -0.00013 0.00010 -0.00003 3.13469 D29 -3.12801 -0.00004 -0.00010 0.00011 0.00002 -3.12800 D30 -0.00001 0.00004 -0.00009 0.00002 -0.00007 -0.00008 D31 -0.03463 0.00024 0.00030 -0.00037 -0.00007 -0.03471 D32 3.10200 0.00016 0.00015 -0.00005 0.00010 3.10209 D33 3.12064 0.00016 0.00029 -0.00028 0.00001 3.12065 D34 -0.02591 0.00008 0.00014 0.00004 0.00018 -0.02573 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.008825 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-1.188639D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.657074 -1.698851 1.733395 2 6 0 -0.227250 -0.567045 1.781980 3 6 0 1.131755 -0.302160 2.375139 4 6 0 2.104586 0.395702 1.657998 5 6 0 3.377266 0.531174 2.193702 6 6 0 3.700179 0.001840 3.434420 7 6 0 2.725570 -0.697121 4.141650 8 6 0 1.455092 -0.867809 3.609728 9 1 0 0.707049 -1.441899 4.141553 10 1 0 2.970596 -1.119584 5.108586 11 1 0 4.694869 0.125893 3.840530 12 35 0 4.717426 1.469885 1.192423 13 1 0 1.881607 0.819244 0.687990 14 6 0 -1.006686 0.611491 1.244986 15 1 0 -1.938853 0.265335 0.802836 16 1 0 -1.217179 1.314185 2.056499 17 1 0 -0.425548 1.159719 0.499271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211650 0.000000 3 C 2.358493 1.506285 0.000000 4 C 3.466930 2.525809 1.395601 0.000000 5 C 4.632580 3.790532 2.402017 1.387461 0.000000 6 C 4.977096 4.298708 2.794870 2.420067 1.387029 7 C 4.271468 3.782077 2.411805 2.783597 2.393307 8 C 2.944911 2.502278 1.395965 2.414033 2.767135 9 H 2.779583 2.684375 2.144668 3.390860 3.849311 10 H 4.988733 4.647346 3.394297 3.866862 3.374452 11 H 6.034319 5.380060 3.876388 3.397913 2.147643 12 Br 6.262491 5.380194 4.170851 2.863139 1.918272 13 H 3.725396 2.750616 2.160161 1.081676 2.141764 14 C 2.387143 1.511565 2.585523 3.145974 4.486150 15 H 2.523277 2.140366 3.496115 4.134936 5.501482 16 H 3.081639 2.143442 2.869075 3.469371 4.662709 17 H 3.122193 2.160180 2.842738 2.885818 4.210411 6 7 8 9 10 6 C 0.000000 7 C 1.392330 0.000000 8 C 2.414009 1.387873 0.000000 9 H 3.397535 2.151539 1.082582 0.000000 10 H 2.143061 1.083272 2.146327 2.482475 0.000000 11 H 1.081537 2.155496 3.396597 4.295496 2.476347 12 Br 2.866444 4.166695 4.685190 5.767060 5.009301 13 H 3.393852 3.865153 3.400679 4.291789 4.948396 14 C 5.226841 4.902332 3.720306 3.942512 5.808855 15 H 6.228431 5.816429 4.547694 4.589388 6.675341 16 H 5.272696 4.892696 3.783470 3.955516 5.725026 17 H 5.193978 5.161814 4.162045 4.617078 6.162369 11 12 13 14 15 11 H 0.000000 12 Br 2.969730 0.000000 13 H 4.281786 2.952907 0.000000 14 C 6.283341 5.788356 2.948837 0.000000 15 H 7.297486 6.775602 3.862113 1.088236 0.000000 16 H 6.288650 5.999200 3.423486 1.093910 1.786776 17 H 6.200925 5.198735 2.339765 1.092871 1.783863 16 17 16 H 0.000000 17 H 1.753709 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9003583 0.4702252 0.3930453 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6888177367 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000050 0.000991 0.000183 Rot= 1.000000 -0.000151 0.000030 -0.000098 Ang= -0.02 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) = -2958.54497103 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001782854 0.000512546 0.003860183 2 6 0.001912187 0.000815125 -0.004724310 3 6 0.001133579 -0.004573303 -0.000562319 4 6 -0.001264466 0.003235517 0.001423735 5 6 0.000000558 -0.000006803 0.000011721 6 6 0.000004588 0.000008721 -0.000010809 7 6 -0.000007085 -0.000003307 0.000007196 8 6 -0.000000665 0.000001710 -0.000001479 9 1 0.000001432 -0.000001615 0.000001653 10 1 -0.000000551 0.000000145 0.000000381 11 1 -0.000001550 0.000000307 0.000000879 12 35 0.000004752 0.000002576 -0.000005663 13 1 -0.000002199 -0.000000026 0.000000819 14 6 0.000009630 0.000012337 -0.000002035 15 1 -0.000001679 -0.000002057 0.000000797 16 1 -0.000003398 -0.000000605 0.000000848 17 1 -0.000002280 -0.000001268 -0.000001599 ------------------------------------------------------------------- Cartesian Forces: Max 0.004724310 RMS 0.001264864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003607452 RMS 0.000626716 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.19D-07 DEPred=-1.19D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.46D-02 DXMaxT set to 5.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00076 0.01220 0.01725 0.01994 0.02105 Eigenvalues --- 0.02250 0.02342 0.02563 0.02660 0.02885 Eigenvalues --- 0.03103 0.06048 0.06452 0.12471 0.13282 Eigenvalues --- 0.13574 0.14362 0.15417 0.15487 0.15927 Eigenvalues --- 0.16491 0.17881 0.20380 0.21867 0.22325 Eigenvalues --- 0.23198 0.24006 0.24672 0.30338 0.31765 Eigenvalues --- 0.33694 0.34131 0.34669 0.35533 0.35752 Eigenvalues --- 0.35938 0.36118 0.36378 0.42642 0.43870 Eigenvalues --- 0.47160 0.48357 0.48948 0.913341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.45756439D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.94636 0.08619 -0.03254 Iteration 1 RMS(Cart)= 0.00008842 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28969 -0.00000 -0.00000 -0.00000 -0.00000 2.28968 R2 2.84647 -0.00001 0.00000 -0.00004 -0.00003 2.84643 R3 2.85644 0.00001 0.00001 0.00003 0.00003 2.85648 R4 2.63730 -0.00002 0.00000 0.00000 0.00001 2.63731 R5 2.63799 -0.00003 0.00000 -0.00001 -0.00000 2.63799 R6 2.62192 0.00001 0.00000 0.00001 0.00001 2.62193 R7 2.04407 -0.00000 0.00000 -0.00000 -0.00000 2.04407 R8 2.62110 0.00002 -0.00000 -0.00001 -0.00001 2.62110 R9 3.62501 0.00001 -0.00000 0.00004 0.00003 3.62504 R10 2.63112 0.00003 0.00000 0.00002 0.00002 2.63114 R11 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R12 2.62270 -0.00000 -0.00000 -0.00000 -0.00001 2.62269 R13 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04709 R14 2.04578 0.00000 -0.00000 0.00000 0.00000 2.04578 R15 2.05647 0.00000 -0.00000 0.00001 0.00000 2.05647 R16 2.06719 0.00000 0.00000 0.00000 0.00000 2.06719 R17 2.06523 -0.00000 0.00000 -0.00001 -0.00000 2.06522 A1 2.09452 -0.00001 0.00001 0.00001 0.00002 2.09455 A2 2.13073 0.00003 -0.00001 0.00002 0.00001 2.13074 A3 2.05784 -0.00000 -0.00000 -0.00003 -0.00003 2.05781 A4 2.11121 -0.00002 0.00000 -0.00008 -0.00008 2.11113 A5 2.07829 0.00001 0.00002 0.00005 0.00007 2.07835 A6 2.08934 0.00012 -0.00001 0.00003 0.00002 2.08936 A7 2.08268 -0.00006 0.00001 -0.00002 -0.00002 2.08267 A8 2.10937 0.00003 0.00000 -0.00000 -0.00000 2.10937 A9 2.09105 0.00004 -0.00001 0.00003 0.00002 2.09107 A10 2.11960 -0.00001 -0.00000 0.00000 0.00000 2.11960 A11 2.07954 0.00000 0.00000 -0.00001 -0.00001 2.07953 A12 2.08405 0.00001 0.00000 0.00000 0.00001 2.08406 A13 2.07486 0.00003 -0.00000 0.00001 0.00001 2.07486 A14 2.10160 -0.00001 -0.00000 0.00001 0.00001 2.10161 A15 2.10671 -0.00001 0.00000 -0.00002 -0.00001 2.10670 A16 2.10347 -0.00000 0.00000 -0.00001 -0.00000 2.10347 A17 2.08385 0.00001 0.00000 0.00001 0.00001 2.08386 A18 2.09578 -0.00000 -0.00000 -0.00000 -0.00001 2.09578 A19 2.09573 -0.00006 0.00000 -0.00001 -0.00001 2.09572 A20 2.08208 0.00003 -0.00001 0.00003 0.00002 2.08210 A21 2.10537 0.00003 0.00000 -0.00001 -0.00001 2.10535 A22 1.91562 -0.00000 -0.00001 -0.00002 -0.00003 1.91559 A23 1.91401 0.00000 -0.00000 0.00000 0.00000 1.91401 A24 1.93834 0.00000 -0.00000 0.00003 0.00003 1.93837 A25 1.91869 -0.00000 0.00001 -0.00003 -0.00002 1.91867 A26 1.91540 -0.00000 -0.00001 -0.00000 -0.00001 1.91539 A27 1.86114 0.00000 0.00001 0.00002 0.00003 1.86117 D1 2.19912 0.00361 -0.00000 0.00000 0.00000 2.19912 D2 -0.84218 0.00229 -0.00007 0.00001 -0.00006 -0.84224 D3 -0.92877 0.00195 0.00004 -0.00003 0.00001 -0.92876 D4 2.31312 0.00064 -0.00003 -0.00002 -0.00005 2.31307 D5 -0.03833 -0.00084 0.00005 0.00000 0.00005 -0.03828 D6 2.07118 -0.00085 0.00005 -0.00004 0.00000 2.07119 D7 -2.15942 -0.00084 0.00006 0.00000 0.00006 -2.15936 D8 3.08926 0.00085 0.00001 0.00003 0.00004 3.08930 D9 -1.08442 0.00084 0.00001 -0.00002 -0.00001 -1.08443 D10 0.96817 0.00085 0.00002 0.00003 0.00005 0.96822 D11 -3.05510 -0.00071 -0.00005 -0.00001 -0.00006 -3.05517 D12 0.07286 -0.00078 -0.00004 0.00001 -0.00004 0.07282 D13 -0.01443 0.00061 0.00002 -0.00002 0.00000 -0.01443 D14 3.11353 0.00053 0.00002 0.00000 0.00003 3.11356 D15 3.08100 0.00068 0.00004 0.00005 0.00009 3.08110 D16 -0.05586 0.00077 0.00006 0.00004 0.00010 -0.05576 D17 0.03843 -0.00061 -0.00002 0.00006 0.00004 0.03847 D18 -3.09844 -0.00053 -0.00001 0.00005 0.00005 -3.09839 D19 -0.01370 -0.00025 -0.00001 -0.00004 -0.00005 -0.01374 D20 3.12654 -0.00016 0.00001 -0.00006 -0.00004 3.12649 D21 3.14138 -0.00017 -0.00001 -0.00006 -0.00007 3.14131 D22 -0.00157 -0.00009 0.00001 -0.00008 -0.00007 -0.00164 D23 0.01759 -0.00012 0.00000 0.00005 0.00005 0.01765 D24 -3.13080 0.00004 -0.00000 0.00004 0.00004 -3.13076 D25 -3.12264 -0.00021 -0.00002 0.00007 0.00005 -3.12259 D26 0.01216 -0.00004 -0.00002 0.00006 0.00003 0.01219 D27 0.00677 0.00013 -0.00001 -0.00000 -0.00001 0.00676 D28 3.13469 0.00020 -0.00001 -0.00003 -0.00003 3.13466 D29 -3.12800 -0.00004 -0.00001 0.00001 0.00000 -3.12800 D30 -0.00008 0.00004 -0.00000 -0.00002 -0.00002 -0.00010 D31 -0.03471 0.00024 0.00002 -0.00006 -0.00003 -0.03474 D32 3.10209 0.00016 0.00000 -0.00004 -0.00004 3.10205 D33 3.12065 0.00016 0.00002 -0.00003 -0.00001 3.12064 D34 -0.02573 0.00008 -0.00000 -0.00002 -0.00002 -0.02575 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.094379D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5063 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3956 -DE/DX = 0.0 ! ! R5 R(3,8) 1.396 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.387 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9183 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0882 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0939 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0074 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.0821 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.9056 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.9637 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0771 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7105 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3291 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.858 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.8084 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4439 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1488 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4073 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8806 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4128 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7055 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5199 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3961 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0794 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0765 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.2944 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.6286 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.7569 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.6649 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.059 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9327 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.7442 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.6353 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0 -DE/DX = 0.0036 ! ! D2 D(1,2,3,8) -48.2534 -DE/DX = 0.0023 ! ! D3 D(14,2,3,4) -53.2147 -DE/DX = 0.002 ! ! D4 D(14,2,3,8) 132.5319 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) -2.1959 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 118.6699 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -123.7255 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) 177.0015 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -62.1327 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 55.4719 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -175.0444 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 4.1747 -DE/DX = -0.0008 ! ! D13 D(8,3,4,5) -0.827 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) 178.3921 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 176.5285 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -3.2006 -DE/DX = 0.0008 ! ! D17 D(4,3,8,7) 2.2017 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -177.5274 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7848 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.1373 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 179.9878 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.0901 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 1.008 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.3817 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -178.9139 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.6965 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.3881 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.6046 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.2211 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0046 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.9886 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 177.7368 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.8002 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -1.4743 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01400279 RMS(Int)= 0.00899455 Iteration 2 RMS(Cart)= 0.00018716 RMS(Int)= 0.00899319 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00899319 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00899319 Iteration 1 RMS(Cart)= 0.00806397 RMS(Int)= 0.00517394 Iteration 2 RMS(Cart)= 0.00464257 RMS(Int)= 0.00577134 Iteration 3 RMS(Cart)= 0.00267185 RMS(Int)= 0.00655731 Iteration 4 RMS(Cart)= 0.00153740 RMS(Int)= 0.00710883 Iteration 5 RMS(Cart)= 0.00088455 RMS(Int)= 0.00745125 Iteration 6 RMS(Cart)= 0.00050891 RMS(Int)= 0.00765536 Iteration 7 RMS(Cart)= 0.00029278 RMS(Int)= 0.00777493 Iteration 8 RMS(Cart)= 0.00016844 RMS(Int)= 0.00784439 Iteration 9 RMS(Cart)= 0.00009690 RMS(Int)= 0.00788457 Iteration 10 RMS(Cart)= 0.00005575 RMS(Int)= 0.00790775 Iteration 11 RMS(Cart)= 0.00003207 RMS(Int)= 0.00792111 Iteration 12 RMS(Cart)= 0.00001845 RMS(Int)= 0.00792881 Iteration 13 RMS(Cart)= 0.00001061 RMS(Int)= 0.00793324 Iteration 14 RMS(Cart)= 0.00000611 RMS(Int)= 0.00793578 Iteration 15 RMS(Cart)= 0.00000351 RMS(Int)= 0.00793725 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00793810 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00793858 Iteration 18 RMS(Cart)= 0.00000067 RMS(Int)= 0.00793886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.704470 -1.686954 1.806681 2 6 0 -0.231164 -0.571481 1.786532 3 6 0 1.134880 -0.321563 2.369919 4 6 0 2.096222 0.401107 1.662451 5 6 0 3.368033 0.543100 2.198633 6 6 0 3.697037 0.003109 3.433516 7 6 0 2.728739 -0.709655 4.136256 8 6 0 1.459457 -0.887216 3.603804 9 1 0 0.714924 -1.468100 4.133178 10 1 0 2.977328 -1.135488 5.100802 11 1 0 4.690517 0.133402 3.840632 12 35 0 4.697087 1.509188 1.208575 13 1 0 1.866179 0.836749 0.699467 14 6 0 -0.989245 0.611414 1.228830 15 1 0 -1.940785 0.278304 0.818935 16 1 0 -1.161155 1.345512 2.021573 17 1 0 -0.410178 1.118573 0.452902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211901 0.000000 3 C 2.358970 1.506279 0.000000 4 C 3.496380 2.525480 1.395328 0.000000 5 C 4.659619 3.790295 2.400823 1.387500 0.000000 6 C 4.987601 4.298077 2.793080 2.420265 1.387361 7 C 4.262506 3.781708 2.410590 2.784525 2.394259 8 C 2.924349 2.502073 1.395631 2.415388 2.768207 9 H 2.734075 2.684353 2.144758 3.392109 3.850503 10 H 4.971015 4.647248 3.393348 3.867781 3.375337 11 H 6.046200 5.379510 3.874602 3.398015 2.147785 12 Br 6.304750 5.380602 4.170094 2.863276 1.918313 13 H 3.768719 2.750213 2.160301 1.081685 2.142263 14 C 2.386945 1.511608 2.585429 3.122877 4.464421 15 H 2.523163 2.140370 3.496442 4.126018 5.491560 16 H 3.074181 2.143593 2.858717 3.410480 4.603125 17 H 3.128947 2.160301 2.852394 2.873988 4.201621 6 7 8 9 10 6 C 0.000000 7 C 1.392651 0.000000 8 C 2.414216 1.387843 0.000000 9 H 3.398084 2.151905 1.082585 0.000000 10 H 2.143415 1.083273 2.146293 2.483022 0.000000 11 H 1.081537 2.155624 3.396689 4.296013 2.476515 12 Br 2.866834 4.167610 4.686376 5.768463 5.010122 13 H 3.394410 3.866121 3.401861 4.292795 4.949356 14 C 5.214587 4.901199 3.725928 3.957753 5.811845 15 H 6.220675 5.812498 4.547041 4.592050 6.672408 16 H 5.234277 4.881277 3.788950 3.986848 5.723990 17 H 5.195915 5.173230 4.176950 4.636934 6.177294 11 12 13 14 15 11 H 0.000000 12 Br 2.969942 0.000000 13 H 4.282348 2.953879 0.000000 14 C 6.269745 5.756803 2.912808 0.000000 15 H 7.288746 6.762266 3.849560 1.088303 0.000000 16 H 6.246619 5.916651 3.342389 1.094027 1.786923 17 H 6.201965 5.177623 2.306951 1.092974 1.784038 16 17 16 H 0.000000 17 H 1.753909 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9129957 0.4701773 0.3918652 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7722803444 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.025090 0.021950 0.026079 Rot= 0.999992 -0.002941 -0.001191 -0.002524 Ang= -0.46 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) = -2958.54570827 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001052465 0.000337260 0.001810799 2 6 0.000159687 0.000524489 0.001074243 3 6 -0.000346049 -0.002148134 -0.001925023 4 6 -0.000066266 0.002275445 0.001477194 5 6 0.000023953 0.000089834 0.000018352 6 6 -0.000204151 0.000111658 -0.000009455 7 6 0.000086999 0.000148740 -0.000111990 8 6 0.000542795 -0.001011265 -0.000275845 9 1 -0.000050947 0.000006029 -0.000246796 10 1 0.000015157 0.000043601 0.000009638 11 1 0.000027893 -0.000038145 -0.000028435 12 35 0.000049521 0.000015058 0.000016408 13 1 0.000131043 -0.000159121 0.000079402 14 6 0.000874618 -0.000017577 -0.001790375 15 1 0.000131679 -0.000027026 -0.000019675 16 1 0.000107906 -0.000338156 0.000056339 17 1 -0.000431375 0.000187311 -0.000134780 ------------------------------------------------------------------- Cartesian Forces: Max 0.002275445 RMS 0.000737459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002371426 RMS 0.000539428 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00076 0.01218 0.01725 0.01994 0.02105 Eigenvalues --- 0.02250 0.02342 0.02563 0.02659 0.02885 Eigenvalues --- 0.03104 0.06048 0.06452 0.12471 0.13283 Eigenvalues --- 0.13573 0.14359 0.15423 0.15487 0.15927 Eigenvalues --- 0.16503 0.17884 0.20391 0.21865 0.22342 Eigenvalues --- 0.23196 0.24017 0.24667 0.30347 0.31769 Eigenvalues --- 0.33690 0.34131 0.34668 0.35532 0.35752 Eigenvalues --- 0.35937 0.36117 0.36375 0.42641 0.43873 Eigenvalues --- 0.47161 0.48358 0.48950 0.913341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.72916740D-04 EMin= 7.60077860D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03393972 RMS(Int)= 0.00059931 Iteration 2 RMS(Cart)= 0.00083023 RMS(Int)= 0.00007267 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00007267 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000319 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29016 0.00013 0.00000 0.00057 0.00057 2.29073 R2 2.84645 -0.00031 0.00000 -0.00250 -0.00250 2.84396 R3 2.85653 0.00020 0.00000 0.00116 0.00116 2.85768 R4 2.63679 0.00054 0.00000 0.00130 0.00132 2.63810 R5 2.63736 0.00005 0.00000 0.00150 0.00152 2.63888 R6 2.62199 -0.00005 0.00000 -0.00010 -0.00010 2.62189 R7 2.04409 -0.00016 0.00000 -0.00060 -0.00060 2.04349 R8 2.62173 -0.00024 0.00000 -0.00075 -0.00076 2.62097 R9 3.62509 0.00003 0.00000 0.00041 0.00041 3.62550 R10 2.63173 -0.00017 0.00000 0.00002 0.00001 2.63174 R11 2.04381 0.00001 0.00000 0.00003 0.00003 2.04384 R12 2.62264 0.00005 0.00000 -0.00073 -0.00073 2.62192 R13 2.04709 -0.00001 0.00000 -0.00001 -0.00001 2.04708 R14 2.04579 -0.00009 0.00000 -0.00030 -0.00030 2.04549 R15 2.05660 -0.00010 0.00000 -0.00028 -0.00028 2.05632 R16 2.06741 -0.00020 0.00000 -0.00065 -0.00065 2.06676 R17 2.06542 -0.00005 0.00000 -0.00033 -0.00033 2.06509 A1 2.09493 0.00003 0.00000 -0.00151 -0.00182 2.09311 A2 2.13004 -0.00033 0.00000 -0.00205 -0.00236 2.12768 A3 2.05768 0.00030 0.00000 0.00497 0.00466 2.06234 A4 2.11109 0.00124 0.00000 0.00539 0.00520 2.11629 A5 2.07840 -0.00070 0.00000 -0.00387 -0.00404 2.07436 A6 2.09203 -0.00051 0.00000 -0.00334 -0.00346 2.08856 A7 2.08127 0.00028 0.00000 0.00167 0.00169 2.08296 A8 2.11000 -0.00008 0.00000 0.00025 0.00024 2.11024 A9 2.09180 -0.00020 0.00000 -0.00188 -0.00189 2.08991 A10 2.11941 -0.00006 0.00000 0.00010 0.00009 2.11950 A11 2.07962 0.00011 0.00000 -0.00005 -0.00005 2.07957 A12 2.08415 -0.00005 0.00000 -0.00005 -0.00004 2.08411 A13 2.07541 0.00002 0.00000 -0.00027 -0.00029 2.07512 A14 2.10134 -0.00002 0.00000 0.00020 0.00020 2.10154 A15 2.10644 0.00000 0.00000 0.00006 0.00007 2.10651 A16 2.10340 0.00010 0.00000 -0.00023 -0.00024 2.10317 A17 2.08396 -0.00008 0.00000 -0.00012 -0.00011 2.08385 A18 2.09577 -0.00002 0.00000 0.00033 0.00033 2.09610 A19 2.09444 0.00017 0.00000 0.00191 0.00193 2.09636 A20 2.08271 -0.00031 0.00000 -0.00328 -0.00329 2.07942 A21 2.10602 0.00014 0.00000 0.00139 0.00138 2.10739 A22 1.91550 -0.00017 0.00000 -0.00366 -0.00366 1.91184 A23 1.91405 -0.00051 0.00000 0.00361 0.00361 1.91766 A24 1.93835 0.00080 0.00000 0.00165 0.00164 1.93999 A25 1.91868 0.00016 0.00000 0.00062 0.00063 1.91931 A26 1.91545 -0.00028 0.00000 -0.00420 -0.00420 1.91125 A27 1.86117 0.00000 0.00000 0.00217 0.00216 1.86333 D1 2.30383 0.00237 0.00000 0.00000 -0.00000 2.30383 D2 -0.77563 0.00176 0.00000 0.03383 0.03386 -0.74177 D3 -0.87209 0.00233 0.00000 0.04546 0.04545 -0.82664 D4 2.33163 0.00172 0.00000 0.07929 0.07932 2.41095 D5 -0.06282 0.00008 0.00000 0.04894 0.04893 -0.01388 D6 2.04663 -0.00015 0.00000 0.04968 0.04967 2.09630 D7 -2.18390 0.00002 0.00000 0.05559 0.05559 -2.12832 D8 3.11384 0.00012 0.00000 0.00250 0.00251 3.11635 D9 -1.05990 -0.00011 0.00000 0.00324 0.00325 -1.05665 D10 0.99276 0.00006 0.00000 0.00915 0.00916 1.00192 D11 -3.07569 -0.00045 0.00000 0.01711 0.01717 -3.05851 D12 0.05005 -0.00046 0.00000 0.01947 0.01952 0.06957 D13 0.00330 0.00016 0.00000 -0.01700 -0.01698 -0.01368 D14 3.12904 0.00014 0.00000 -0.01464 -0.01463 3.11441 D15 3.10083 0.00051 0.00000 -0.01555 -0.01544 3.08539 D16 -0.03355 0.00048 0.00000 -0.01849 -0.01840 -0.05195 D17 0.02067 -0.00016 0.00000 0.01759 0.01756 0.03823 D18 -3.11371 -0.00018 0.00000 0.01464 0.01460 -3.09911 D19 -0.02084 -0.00007 0.00000 0.00632 0.00634 -0.01450 D20 3.12177 -0.00004 0.00000 0.00386 0.00386 3.12563 D21 3.13643 -0.00006 0.00000 0.00397 0.00401 3.14044 D22 -0.00414 -0.00003 0.00000 0.00150 0.00152 -0.00261 D23 0.01403 -0.00001 0.00000 0.00387 0.00387 0.01791 D24 -3.12958 -0.00000 0.00000 -0.00075 -0.00076 -3.13033 D25 -3.12858 -0.00005 0.00000 0.00634 0.00636 -3.12222 D26 0.01099 -0.00004 0.00000 0.00172 0.00173 0.01272 D27 0.01043 0.00001 0.00000 -0.00340 -0.00341 0.00702 D28 3.14060 0.00007 0.00000 -0.00531 -0.00531 3.13529 D29 -3.12914 0.00000 0.00000 0.00124 0.00123 -3.12791 D30 0.00103 0.00005 0.00000 -0.00067 -0.00067 0.00036 D31 -0.02769 0.00007 0.00000 -0.00734 -0.00733 -0.03502 D32 3.10660 0.00009 0.00000 -0.00437 -0.00434 3.10226 D33 3.12541 0.00002 0.00000 -0.00541 -0.00542 3.11999 D34 -0.02349 0.00004 0.00000 -0.00244 -0.00243 -0.02592 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000350 0.000300 NO Maximum Displacement 0.121965 0.001800 NO RMS Displacement 0.033903 0.001200 NO Predicted change in Energy=-1.395210D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710933 -1.672831 1.848670 2 6 0 -0.243193 -0.554869 1.820053 3 6 0 1.123556 -0.297882 2.395253 4 6 0 2.084259 0.424222 1.684972 5 6 0 3.362574 0.553179 2.208696 6 6 0 3.703081 -0.005537 3.431620 7 6 0 2.740804 -0.728061 4.132669 8 6 0 1.465536 -0.892718 3.611497 9 1 0 0.725601 -1.483804 4.135677 10 1 0 2.999717 -1.172900 5.085849 11 1 0 4.701820 0.114086 3.829074 12 35 0 4.685868 1.524281 1.215414 13 1 0 1.848347 0.871925 0.729324 14 6 0 -0.988679 0.607925 1.204445 15 1 0 -1.942908 0.261872 0.812303 16 1 0 -1.153554 1.384176 1.957032 17 1 0 -0.408493 1.066936 0.400140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212205 0.000000 3 C 2.356818 1.504958 0.000000 4 C 3.498218 2.528616 1.396024 0.000000 5 C 4.655986 3.792145 2.402563 1.387446 0.000000 6 C 4.976859 4.297905 2.795259 2.419929 1.386958 7 C 4.245436 3.779209 2.412293 2.783887 2.393710 8 C 2.907431 2.498633 1.396434 2.414259 2.767169 9 H 2.707353 2.676489 2.143328 3.390055 3.849180 10 H 4.949564 4.643689 3.394841 3.867148 3.374764 11 H 6.034316 5.379295 3.876794 3.397791 2.147558 12 Br 6.304602 5.383688 4.171615 2.863387 1.918530 13 H 3.778708 2.756804 2.160807 1.081367 2.140799 14 C 2.386214 1.512221 2.588445 3.115703 4.465974 15 H 2.516921 2.138144 3.496035 4.123832 5.493898 16 H 3.090784 2.146489 2.864715 3.388062 4.598837 17 H 3.113845 2.161881 2.861884 2.877097 4.213759 6 7 8 9 10 6 C 0.000000 7 C 1.392655 0.000000 8 C 2.413722 1.387458 0.000000 9 H 3.397994 2.152255 1.082429 0.000000 10 H 2.143346 1.083269 2.146143 2.484169 0.000000 11 H 1.081554 2.155683 3.396252 4.296229 2.476484 12 Br 2.866668 4.167337 4.685471 5.767169 5.009807 13 H 3.392990 3.865124 3.401092 4.291067 4.948361 14 C 5.229652 4.926296 3.750866 3.988259 5.843282 15 H 6.229729 5.825972 4.559172 4.605772 6.689642 16 H 5.262378 4.935682 3.844624 4.062392 5.794635 17 H 5.219685 5.203062 4.202980 4.663334 6.211975 11 12 13 14 15 11 H 0.000000 12 Br 2.969869 0.000000 13 H 4.280779 2.951843 0.000000 14 C 6.286043 5.748071 2.888625 0.000000 15 H 7.298983 6.759945 3.840920 1.088155 0.000000 16 H 6.277187 5.887995 3.283456 1.093681 1.786911 17 H 6.227424 5.179417 2.289044 1.092800 1.781134 16 17 16 H 0.000000 17 H 1.754899 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9094976 0.4712940 0.3914019 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8170633330 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019513 0.019603 0.028277 Rot= 0.999998 -0.001179 -0.001377 -0.000499 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 Symmetry not 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) = -2958.54584668 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001795471 0.000800063 0.003566706 2 6 0.001826412 0.000361280 -0.004339334 3 6 0.001168650 -0.004161944 -0.000832671 4 6 -0.001159606 0.003037247 0.001598990 5 6 -0.000000608 0.000042409 -0.000053255 6 6 -0.000019036 -0.000049433 0.000047154 7 6 0.000045337 0.000004916 -0.000048829 8 6 0.000003700 0.000051148 0.000023404 9 1 -0.000021242 0.000019530 -0.000006109 10 1 0.000011067 0.000007011 -0.000004659 11 1 0.000011536 0.000004506 -0.000005108 12 35 -0.000028541 -0.000018273 0.000035637 13 1 -0.000006757 0.000010505 -0.000000819 14 6 -0.000071139 -0.000094107 0.000026519 15 1 -0.000010293 0.000016552 0.000011397 16 1 0.000016865 0.000003407 -0.000010611 17 1 0.000029124 -0.000034817 -0.000008413 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339334 RMS 0.001183442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467131 RMS 0.000603316 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-04 DEPred=-1.40D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 9.0198D-01 4.2733D-01 Trust test= 9.92D-01 RLast= 1.42D-01 DXMaxT set to 5.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.01230 0.01734 0.02003 0.02111 Eigenvalues --- 0.02253 0.02352 0.02563 0.02666 0.02893 Eigenvalues --- 0.03077 0.06038 0.06473 0.12469 0.13279 Eigenvalues --- 0.13596 0.14377 0.15368 0.15486 0.15926 Eigenvalues --- 0.16457 0.17883 0.20378 0.21866 0.22319 Eigenvalues --- 0.23198 0.24008 0.24672 0.30352 0.31740 Eigenvalues --- 0.33708 0.34128 0.34667 0.35535 0.35753 Eigenvalues --- 0.35943 0.36114 0.36378 0.42631 0.43868 Eigenvalues --- 0.47154 0.48361 0.48957 0.913331000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.93225361D-06 EMin= 7.50118367D-04 Quartic linear search produced a step of 0.01411. Iteration 1 RMS(Cart)= 0.00877920 RMS(Int)= 0.00009135 Iteration 2 RMS(Cart)= 0.00009349 RMS(Int)= 0.00000137 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000137 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29073 0.00004 0.00001 -0.00002 -0.00001 2.29073 R2 2.84396 0.00011 -0.00004 0.00023 0.00020 2.84415 R3 2.85768 -0.00007 0.00002 -0.00009 -0.00008 2.85761 R4 2.63810 -0.00005 0.00002 -0.00009 -0.00008 2.63803 R5 2.63888 -0.00003 0.00002 -0.00004 -0.00001 2.63886 R6 2.62189 -0.00001 -0.00000 -0.00006 -0.00006 2.62183 R7 2.04349 0.00001 -0.00001 0.00004 0.00003 2.04351 R8 2.62097 0.00003 -0.00001 0.00004 0.00003 2.62100 R9 3.62550 -0.00005 0.00001 -0.00018 -0.00017 3.62532 R10 2.63174 -0.00004 0.00000 -0.00013 -0.00013 2.63161 R11 2.04384 0.00001 0.00000 0.00001 0.00001 2.04385 R12 2.62192 0.00002 -0.00001 0.00006 0.00005 2.62197 R13 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 R14 2.04549 0.00000 -0.00000 0.00002 0.00002 2.04551 R15 2.05632 -0.00000 -0.00000 0.00001 0.00001 2.05632 R16 2.06676 -0.00001 -0.00001 -0.00031 -0.00032 2.06643 R17 2.06509 0.00001 -0.00000 0.00034 0.00034 2.06543 A1 2.09311 0.00013 -0.00003 0.00058 0.00055 2.09366 A2 2.12768 -0.00013 -0.00003 -0.00036 -0.00040 2.12728 A3 2.06234 0.00002 0.00007 -0.00024 -0.00018 2.06217 A4 2.11629 0.00010 0.00007 0.00046 0.00053 2.11682 A5 2.07436 -0.00005 -0.00006 -0.00029 -0.00035 2.07401 A6 2.08856 0.00005 -0.00005 -0.00011 -0.00016 2.08840 A7 2.08296 -0.00002 0.00002 0.00010 0.00013 2.08309 A8 2.11024 0.00000 0.00000 -0.00011 -0.00011 2.11013 A9 2.08991 0.00001 -0.00003 0.00002 -0.00001 2.08990 A10 2.11950 -0.00000 0.00000 0.00003 0.00003 2.11954 A11 2.07957 0.00002 -0.00000 0.00003 0.00003 2.07960 A12 2.08411 -0.00002 -0.00000 -0.00006 -0.00006 2.08405 A13 2.07512 0.00000 -0.00000 -0.00009 -0.00010 2.07502 A14 2.10154 -0.00001 0.00000 0.00003 0.00003 2.10157 A15 2.10651 0.00001 0.00000 0.00006 0.00006 2.10657 A16 2.10317 0.00001 -0.00000 0.00005 0.00004 2.10321 A17 2.08385 -0.00001 -0.00000 -0.00008 -0.00008 2.08376 A18 2.09610 0.00001 0.00000 0.00004 0.00004 2.09614 A19 2.09636 -0.00003 0.00003 0.00007 0.00009 2.09646 A20 2.07942 -0.00001 -0.00005 -0.00009 -0.00014 2.07928 A21 2.10739 0.00004 0.00002 0.00002 0.00004 2.10744 A22 1.91184 0.00004 -0.00005 -0.00008 -0.00014 1.91170 A23 1.91766 0.00001 0.00005 0.00245 0.00250 1.92016 A24 1.93999 -0.00007 0.00002 -0.00260 -0.00258 1.93742 A25 1.91931 -0.00001 0.00001 0.00128 0.00129 1.92060 A26 1.91125 0.00002 -0.00006 -0.00132 -0.00138 1.90987 A27 1.86333 0.00002 0.00003 0.00030 0.00033 1.86365 D1 2.30383 0.00347 -0.00000 0.00000 0.00000 2.30383 D2 -0.74177 0.00220 0.00048 -0.00067 -0.00019 -0.74196 D3 -0.82664 0.00189 0.00064 0.00175 0.00239 -0.82425 D4 2.41095 0.00062 0.00112 0.00108 0.00220 2.41314 D5 -0.01388 -0.00080 0.00069 0.02131 0.02200 0.00812 D6 2.09630 -0.00078 0.00070 0.02439 0.02509 2.12139 D7 -2.12832 -0.00079 0.00078 0.02470 0.02548 -2.10283 D8 3.11635 0.00081 0.00004 0.01953 0.01957 3.13593 D9 -1.05665 0.00083 0.00005 0.02261 0.02266 -1.03399 D10 1.00192 0.00082 0.00013 0.02293 0.02305 1.02497 D11 -3.05851 -0.00067 0.00024 -0.00015 0.00009 -3.05842 D12 0.06957 -0.00075 0.00028 0.00028 0.00056 0.07013 D13 -0.01368 0.00060 -0.00024 0.00052 0.00028 -0.01341 D14 3.11441 0.00053 -0.00021 0.00095 0.00074 3.11515 D15 3.08539 0.00064 -0.00022 -0.00049 -0.00071 3.08468 D16 -0.05195 0.00073 -0.00026 -0.00023 -0.00048 -0.05244 D17 0.03823 -0.00062 0.00025 -0.00118 -0.00094 0.03730 D18 -3.09911 -0.00052 0.00021 -0.00092 -0.00071 -3.09983 D19 -0.01450 -0.00023 0.00009 0.00050 0.00059 -0.01392 D20 3.12563 -0.00015 0.00005 0.00040 0.00045 3.12609 D21 3.14044 -0.00016 0.00006 0.00007 0.00012 3.14056 D22 -0.00261 -0.00008 0.00002 -0.00003 -0.00001 -0.00262 D23 0.01791 -0.00014 0.00005 -0.00083 -0.00077 0.01713 D24 -3.13033 0.00003 -0.00001 -0.00042 -0.00043 -3.13076 D25 -3.12222 -0.00021 0.00009 -0.00073 -0.00064 -3.12287 D26 0.01272 -0.00004 0.00002 -0.00032 -0.00030 0.01242 D27 0.00702 0.00012 -0.00005 0.00015 0.00010 0.00712 D28 3.13529 0.00021 -0.00007 0.00036 0.00029 3.13558 D29 -3.12791 -0.00005 0.00002 -0.00027 -0.00025 -3.12816 D30 0.00036 0.00004 -0.00001 -0.00005 -0.00006 0.00031 D31 -0.03502 0.00025 -0.00010 0.00085 0.00075 -0.03427 D32 3.10226 0.00016 -0.00006 0.00058 0.00052 3.10278 D33 3.11999 0.00017 -0.00008 0.00063 0.00056 3.12054 D34 -0.02592 0.00007 -0.00003 0.00036 0.00033 -0.02559 Item Value Threshold Converged? Maximum Force 0.000156 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.036037 0.001800 NO RMS Displacement 0.008780 0.001200 NO Predicted change in Energy=-1.550021D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710588 -1.673278 1.846998 2 6 0 -0.243354 -0.555062 1.820256 3 6 0 1.123361 -0.297631 2.395610 4 6 0 2.083696 0.426326 1.686797 5 6 0 3.361832 0.555332 2.210857 6 6 0 3.702862 -0.005777 3.432556 7 6 0 2.740956 -0.729944 4.132285 8 6 0 1.465612 -0.893972 3.611031 9 1 0 0.725781 -1.485929 4.134395 10 1 0 3.000187 -1.176423 5.084611 11 1 0 4.701588 0.113578 3.830141 12 35 0 4.684280 1.529668 1.219795 13 1 0 1.847441 0.875847 0.732072 14 6 0 -0.988515 0.607422 1.203771 15 1 0 -1.951177 0.265067 0.829388 16 1 0 -1.134484 1.395348 1.947834 17 1 0 -0.416074 1.049427 0.384291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212200 0.000000 3 C 2.357276 1.505062 0.000000 4 C 3.498860 2.529050 1.395984 0.000000 5 C 4.656577 3.792481 2.402589 1.387413 0.000000 6 C 4.977258 4.298121 2.795400 2.419936 1.386972 7 C 4.245653 3.779175 2.412374 2.783768 2.393597 8 C 2.907744 2.498459 1.396426 2.414102 2.767060 9 H 2.707479 2.676000 2.143244 3.389895 3.849092 10 H 4.949631 4.643560 3.394919 3.867027 3.374644 11 H 6.034680 5.379514 3.876943 3.397808 2.147597 12 Br 6.305303 5.384072 4.171535 2.863301 1.918437 13 H 3.779499 2.757366 2.160718 1.081381 2.140775 14 C 2.385912 1.512180 2.588362 3.115219 4.465698 15 H 2.516301 2.138011 3.496064 4.128117 5.497343 16 H 3.099406 2.148136 2.857366 3.371028 4.581667 17 H 3.104734 2.160142 2.868767 2.886801 4.225287 6 7 8 9 10 6 C 0.000000 7 C 1.392589 0.000000 8 C 2.413717 1.387484 0.000000 9 H 3.398005 2.152312 1.082439 0.000000 10 H 2.143234 1.083267 2.146191 2.484276 0.000000 11 H 1.081561 2.155667 3.396279 4.296282 2.476402 12 Br 2.866546 4.167128 4.685281 5.767012 5.009581 13 H 3.393002 3.865020 3.400949 4.290910 4.948255 14 C 5.229963 4.926834 3.751243 3.988670 5.844036 15 H 6.230409 5.823683 4.555805 4.599474 6.685867 16 H 5.250474 4.930287 3.842878 4.067357 5.792139 17 H 5.231731 5.213488 4.210628 4.668527 6.222399 11 12 13 14 15 11 H 0.000000 12 Br 2.969767 0.000000 13 H 4.280799 2.951781 0.000000 14 C 6.286412 5.747294 2.887420 0.000000 15 H 7.299778 6.766160 3.848639 1.088158 0.000000 16 H 6.264644 5.865671 3.261876 1.093510 1.787580 17 H 6.240205 5.190598 2.296645 1.092980 1.780414 16 17 16 H 0.000000 17 H 1.755119 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9095769 0.4713223 0.3913758 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8224267711 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000718 0.004696 0.000513 Rot= 1.000000 -0.000694 0.000166 -0.000434 Ang= -0.10 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 Symmetry not 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) = -2958.54584841 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001718916 0.000788759 0.003681010 2 6 0.001818235 0.000410472 -0.004466479 3 6 0.001136365 -0.004287874 -0.000727135 4 6 -0.001233262 0.003085255 0.001520791 5 6 0.000009911 0.000016219 -0.000040394 6 6 -0.000020359 -0.000015253 0.000031625 7 6 0.000014569 0.000000836 -0.000007107 8 6 0.000012013 0.000008820 0.000017638 9 1 -0.000001300 0.000003602 -0.000006288 10 1 0.000000052 0.000004674 0.000000493 11 1 0.000006380 0.000001225 -0.000008833 12 35 -0.000007812 -0.000005148 0.000012034 13 1 -0.000005712 0.000009420 -0.000005452 14 6 -0.000028759 -0.000029442 -0.000003960 15 1 0.000005835 0.000010813 0.000006275 16 1 -0.000004074 0.000005448 0.000005723 17 1 0.000016834 -0.000007827 -0.000009941 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466479 RMS 0.001205514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003500509 RMS 0.000608020 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.73D-06 DEPred=-1.55D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.68D-02 DXNew= 9.0198D-01 1.7039D-01 Trust test= 1.12D+00 RLast= 5.68D-02 DXMaxT set to 5.36D-01 ITU= 1 1 0 Eigenvalues --- 0.00065 0.01224 0.01733 0.02001 0.02111 Eigenvalues --- 0.02250 0.02352 0.02563 0.02667 0.02896 Eigenvalues --- 0.03041 0.06040 0.06467 0.12475 0.13338 Eigenvalues --- 0.13610 0.14346 0.15446 0.15565 0.15916 Eigenvalues --- 0.16825 0.17867 0.20429 0.21842 0.22420 Eigenvalues --- 0.23194 0.24059 0.24660 0.30284 0.31804 Eigenvalues --- 0.33521 0.34122 0.34677 0.35552 0.35758 Eigenvalues --- 0.35936 0.36149 0.36346 0.42654 0.43868 Eigenvalues --- 0.47157 0.48376 0.48912 0.913011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.72602232D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20100 -0.20100 Iteration 1 RMS(Cart)= 0.00177364 RMS(Int)= 0.00000346 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29073 0.00002 -0.00000 0.00001 0.00001 2.29074 R2 2.84415 0.00002 0.00004 -0.00000 0.00004 2.84419 R3 2.85761 -0.00001 -0.00002 0.00003 0.00002 2.85762 R4 2.63803 -0.00003 -0.00002 0.00003 0.00001 2.63804 R5 2.63886 -0.00002 -0.00000 -0.00002 -0.00002 2.63884 R6 2.62183 -0.00000 -0.00001 -0.00002 -0.00003 2.62180 R7 2.04351 0.00001 0.00001 0.00002 0.00003 2.04354 R8 2.62100 0.00004 0.00001 0.00006 0.00007 2.62107 R9 3.62532 -0.00001 -0.00004 -0.00003 -0.00007 3.62525 R10 2.63161 0.00001 -0.00003 -0.00002 -0.00005 2.63156 R11 2.04385 0.00000 0.00000 0.00000 0.00001 2.04386 R12 2.62197 0.00000 0.00001 0.00001 0.00002 2.62199 R13 2.04708 -0.00000 -0.00000 -0.00000 -0.00000 2.04708 R14 2.04551 -0.00000 0.00000 -0.00001 -0.00001 2.04551 R15 2.05632 -0.00001 0.00000 -0.00004 -0.00004 2.05628 R16 2.06643 0.00001 -0.00007 0.00003 -0.00004 2.06640 R17 2.06543 0.00001 0.00007 0.00003 0.00010 2.06553 A1 2.09366 -0.00000 0.00011 -0.00005 0.00006 2.09372 A2 2.12728 0.00001 -0.00008 0.00003 -0.00005 2.12723 A3 2.06217 0.00001 -0.00004 0.00002 -0.00002 2.06215 A4 2.11682 -0.00005 0.00011 -0.00043 -0.00033 2.11649 A5 2.07401 0.00004 -0.00007 0.00038 0.00031 2.07432 A6 2.08840 0.00011 -0.00003 0.00005 0.00002 2.08842 A7 2.08309 -0.00005 0.00003 -0.00001 0.00001 2.08310 A8 2.11013 0.00002 -0.00002 0.00000 -0.00002 2.11011 A9 2.08990 0.00003 -0.00000 0.00001 0.00001 2.08990 A10 2.11954 -0.00001 0.00001 -0.00005 -0.00004 2.11949 A11 2.07960 0.00002 0.00001 0.00006 0.00006 2.07966 A12 2.08405 -0.00000 -0.00001 -0.00001 -0.00002 2.08403 A13 2.07502 0.00003 -0.00002 0.00005 0.00003 2.07505 A14 2.10157 -0.00002 0.00001 -0.00009 -0.00008 2.10149 A15 2.10657 -0.00000 0.00001 0.00004 0.00005 2.10663 A16 2.10321 -0.00001 0.00001 -0.00001 -0.00000 2.10321 A17 2.08376 0.00000 -0.00002 0.00003 0.00002 2.08378 A18 2.09614 0.00000 0.00001 -0.00002 -0.00001 2.09613 A19 2.09646 -0.00005 0.00002 -0.00003 -0.00001 2.09645 A20 2.07928 0.00002 -0.00003 -0.00000 -0.00003 2.07925 A21 2.10744 0.00003 0.00001 0.00003 0.00004 2.10748 A22 1.91170 0.00001 -0.00003 0.00004 0.00002 1.91172 A23 1.92016 0.00000 0.00050 0.00003 0.00053 1.92069 A24 1.93742 -0.00003 -0.00052 -0.00012 -0.00064 1.93678 A25 1.92060 -0.00001 0.00026 -0.00003 0.00022 1.92082 A26 1.90987 0.00000 -0.00028 0.00000 -0.00028 1.90959 A27 1.86365 0.00001 0.00007 0.00008 0.00015 1.86380 D1 2.30383 0.00350 0.00000 0.00000 0.00000 2.30383 D2 -0.74196 0.00222 -0.00004 0.00004 0.00000 -0.74196 D3 -0.82425 0.00190 0.00048 0.00031 0.00079 -0.82346 D4 2.41314 0.00062 0.00044 0.00035 0.00079 2.41393 D5 0.00812 -0.00082 0.00442 0.00012 0.00454 0.01266 D6 2.12139 -0.00081 0.00504 0.00012 0.00517 2.12656 D7 -2.10283 -0.00081 0.00512 0.00017 0.00529 -2.09754 D8 3.13593 0.00082 0.00393 -0.00019 0.00374 3.13967 D9 -1.03399 0.00082 0.00455 -0.00019 0.00437 -1.02962 D10 1.02497 0.00082 0.00463 -0.00015 0.00449 1.02946 D11 -3.05842 -0.00069 0.00002 0.00014 0.00015 -3.05827 D12 0.07013 -0.00076 0.00011 0.00018 0.00029 0.07043 D13 -0.01341 0.00060 0.00006 0.00011 0.00017 -0.01324 D14 3.11515 0.00052 0.00015 0.00016 0.00031 3.11546 D15 3.08468 0.00065 -0.00014 -0.00009 -0.00023 3.08445 D16 -0.05244 0.00074 -0.00010 -0.00004 -0.00014 -0.05258 D17 0.03730 -0.00060 -0.00019 -0.00002 -0.00021 0.03709 D18 -3.09983 -0.00051 -0.00014 0.00003 -0.00012 -3.09994 D19 -0.01392 -0.00024 0.00012 -0.00014 -0.00002 -0.01394 D20 3.12609 -0.00016 0.00009 0.00001 0.00010 3.12618 D21 3.14056 -0.00017 0.00003 -0.00019 -0.00016 3.14040 D22 -0.00262 -0.00008 -0.00000 -0.00004 -0.00004 -0.00266 D23 0.01713 -0.00012 -0.00016 0.00007 -0.00008 0.01705 D24 -3.13076 0.00004 -0.00009 -0.00004 -0.00012 -3.13089 D25 -3.12287 -0.00021 -0.00013 -0.00007 -0.00020 -3.12307 D26 0.01242 -0.00005 -0.00006 -0.00018 -0.00024 0.01218 D27 0.00712 0.00012 0.00002 0.00002 0.00004 0.00716 D28 3.13558 0.00020 0.00006 0.00004 0.00010 3.13568 D29 -3.12816 -0.00004 -0.00005 0.00013 0.00008 -3.12807 D30 0.00031 0.00004 -0.00001 0.00016 0.00015 0.00045 D31 -0.03427 0.00024 0.00015 -0.00005 0.00010 -0.03417 D32 3.10278 0.00015 0.00010 -0.00009 0.00001 3.10279 D33 3.12054 0.00016 0.00011 -0.00007 0.00004 3.12059 D34 -0.02559 0.00007 0.00007 -0.00012 -0.00005 -0.02564 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.007276 0.001800 NO RMS Displacement 0.001774 0.001200 NO Predicted change in Energy=-9.000174D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.710625 -1.673322 1.846544 2 6 0 -0.243462 -0.555054 1.820412 3 6 0 1.123153 -0.297713 2.396092 4 6 0 2.083213 0.426742 1.687402 5 6 0 3.361428 0.555750 2.211229 6 6 0 3.702784 -0.005857 3.432650 7 6 0 2.741138 -0.730397 4.132302 8 6 0 1.465689 -0.894379 3.611259 9 1 0 0.726014 -1.486608 4.134530 10 1 0 3.000602 -1.177167 5.084427 11 1 0 4.701624 0.113434 3.829977 12 35 0 4.683483 1.530877 1.220492 13 1 0 1.846614 0.876761 0.732981 14 6 0 -0.988228 0.607426 1.203418 15 1 0 -1.952429 0.265967 0.832248 16 1 0 -1.130634 1.397731 1.945618 17 1 0 -0.416959 1.045809 0.381108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212207 0.000000 3 C 2.357338 1.505081 0.000000 4 C 3.498731 2.528840 1.395992 0.000000 5 C 4.656540 3.792342 2.402592 1.387398 0.000000 6 C 4.977383 4.298114 2.795376 2.419926 1.387009 7 C 4.245994 3.779341 2.412368 2.783770 2.393628 8 C 2.908146 2.498695 1.396415 2.414110 2.767090 9 H 2.708075 2.676344 2.143211 3.389887 3.849119 10 H 4.950077 4.643789 3.394908 3.867028 3.374679 11 H 6.034810 5.379508 3.876922 3.397774 2.147583 12 Br 6.305175 5.383847 4.171538 2.863307 1.918401 13 H 3.779208 2.756994 2.160723 1.081395 2.140778 14 C 2.385893 1.512189 2.588374 3.114584 4.465183 15 H 2.516290 2.138015 3.496076 4.128382 5.497512 16 H 3.101223 2.148515 2.856049 3.367240 4.578002 17 H 3.102807 2.159736 2.870045 2.887993 4.226785 6 7 8 9 10 6 C 0.000000 7 C 1.392564 0.000000 8 C 2.413704 1.387496 0.000000 9 H 3.398002 2.152345 1.082435 0.000000 10 H 2.143220 1.083267 2.146194 2.484313 0.000000 11 H 1.081564 2.155680 3.396292 4.296320 2.476443 12 Br 2.866525 4.167098 4.685279 5.767009 5.009549 13 H 3.393021 3.865037 3.400960 4.290896 4.948272 14 C 5.229836 4.927099 3.751644 3.989363 5.844465 15 H 6.230362 5.823459 4.555529 4.598982 6.685520 16 H 5.248166 4.929618 3.843049 4.069138 5.792179 17 H 5.233564 5.215356 4.212194 4.669871 6.224352 11 12 13 14 15 11 H 0.000000 12 Br 2.969661 0.000000 13 H 4.280787 2.951841 0.000000 14 C 6.286275 5.746422 2.886205 0.000000 15 H 7.299730 6.766540 3.849110 1.088138 0.000000 16 H 6.262225 5.860674 3.256671 1.093491 1.787688 17 H 6.242108 5.191759 2.296987 1.093034 1.780267 16 17 16 H 0.000000 17 H 1.755242 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9092185 0.4713914 0.3913958 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8293079114 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000393 0.000895 0.000273 Rot= 1.000000 -0.000148 0.000008 -0.000106 Ang= -0.02 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) = -2958.54584850 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001715540 0.000796615 0.003706115 2 6 0.001818880 0.000379646 -0.004470276 3 6 0.001129531 -0.004266478 -0.000751597 4 6 -0.001226679 0.003095284 0.001515489 5 6 0.000007886 0.000004969 -0.000005169 6 6 -0.000006478 -0.000000976 0.000001479 7 6 -0.000000395 -0.000001024 -0.000000688 8 6 -0.000001845 -0.000002052 0.000000842 9 1 -0.000000478 0.000000215 -0.000000964 10 1 0.000001264 0.000002942 -0.000000214 11 1 0.000001681 0.000001087 -0.000001691 12 35 -0.000002363 -0.000002635 0.000003536 13 1 0.000000169 0.000000401 0.000001811 14 6 -0.000000902 -0.000008701 0.000000372 15 1 -0.000000539 0.000000447 0.000001124 16 1 -0.000002064 0.000000385 -0.000000739 17 1 -0.000002129 -0.000000123 0.000000569 ------------------------------------------------------------------- Cartesian Forces: Max 0.004470276 RMS 0.001205989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508547 RMS 0.000609324 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.72D-08 DEPred=-9.00D-08 R= 9.69D-01 Trust test= 9.69D-01 RLast= 1.15D-02 DXMaxT set to 5.36D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00064 0.01213 0.01735 0.01980 0.02112 Eigenvalues --- 0.02250 0.02351 0.02561 0.02669 0.02905 Eigenvalues --- 0.03121 0.06046 0.06472 0.12476 0.13363 Eigenvalues --- 0.13585 0.14451 0.15442 0.15684 0.15949 Eigenvalues --- 0.17242 0.17854 0.20400 0.21765 0.22326 Eigenvalues --- 0.23183 0.23997 0.24657 0.30332 0.31808 Eigenvalues --- 0.33220 0.34131 0.34672 0.35554 0.35759 Eigenvalues --- 0.35920 0.36168 0.36304 0.42649 0.43878 Eigenvalues --- 0.47141 0.48404 0.48854 0.912201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.13163137D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95627 0.05294 -0.00921 Iteration 1 RMS(Cart)= 0.00007642 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29074 0.00001 -0.00000 0.00001 0.00001 2.29075 R2 2.84419 0.00000 0.00000 0.00000 0.00000 2.84419 R3 2.85762 -0.00000 -0.00000 -0.00001 -0.00001 2.85761 R4 2.63804 -0.00003 -0.00000 -0.00001 -0.00001 2.63803 R5 2.63884 -0.00003 0.00000 0.00000 0.00000 2.63884 R6 2.62180 0.00000 0.00000 0.00000 0.00000 2.62181 R7 2.04354 -0.00000 -0.00000 -0.00000 -0.00000 2.04354 R8 2.62107 0.00002 -0.00000 0.00000 0.00000 2.62107 R9 3.62525 -0.00000 0.00000 -0.00002 -0.00002 3.62523 R10 2.63156 0.00002 0.00000 -0.00000 -0.00000 2.63156 R11 2.04386 0.00000 -0.00000 0.00000 0.00000 2.04386 R12 2.62199 -0.00000 -0.00000 -0.00000 -0.00000 2.62198 R13 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04707 R14 2.04551 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R15 2.05628 -0.00000 0.00000 -0.00000 -0.00000 2.05628 R16 2.06640 0.00000 -0.00000 0.00000 0.00000 2.06640 R17 2.06553 -0.00000 -0.00000 0.00000 -0.00000 2.06553 A1 2.09372 -0.00002 0.00000 -0.00003 -0.00003 2.09369 A2 2.12723 0.00002 -0.00000 -0.00003 -0.00003 2.12720 A3 2.06215 0.00002 -0.00000 0.00006 0.00006 2.06221 A4 2.11649 0.00000 0.00002 0.00001 0.00003 2.11652 A5 2.07432 -0.00001 -0.00002 -0.00003 -0.00005 2.07428 A6 2.08842 0.00011 -0.00000 0.00002 0.00001 2.08843 A7 2.08310 -0.00005 0.00000 -0.00000 -0.00000 2.08310 A8 2.11011 0.00003 -0.00000 0.00000 0.00000 2.11011 A9 2.08990 0.00003 -0.00000 0.00000 0.00000 2.08991 A10 2.11949 -0.00001 0.00000 -0.00001 -0.00001 2.11948 A11 2.07966 0.00001 -0.00000 0.00002 0.00002 2.07968 A12 2.08403 0.00000 0.00000 -0.00001 -0.00001 2.08402 A13 2.07505 0.00002 -0.00000 0.00002 0.00002 2.07507 A14 2.10149 -0.00001 0.00000 -0.00002 -0.00002 2.10147 A15 2.10663 -0.00001 -0.00000 0.00001 0.00000 2.10663 A16 2.10321 -0.00000 0.00000 -0.00001 -0.00001 2.10320 A17 2.08378 0.00000 -0.00000 -0.00001 -0.00001 2.08377 A18 2.09613 0.00000 0.00000 0.00002 0.00002 2.09614 A19 2.09645 -0.00005 0.00000 -0.00001 -0.00001 2.09644 A20 2.07925 0.00002 0.00000 -0.00001 -0.00001 2.07924 A21 2.10748 0.00003 -0.00000 0.00002 0.00002 2.10749 A22 1.91172 0.00000 -0.00000 -0.00000 -0.00001 1.91171 A23 1.92069 0.00000 -0.00000 0.00001 0.00001 1.92070 A24 1.93678 0.00000 0.00000 0.00002 0.00002 1.93680 A25 1.92082 -0.00000 0.00000 -0.00002 -0.00002 1.92080 A26 1.90959 -0.00000 -0.00000 -0.00000 -0.00000 1.90959 A27 1.86380 -0.00000 -0.00000 -0.00000 -0.00000 1.86379 D1 2.30383 0.00351 -0.00000 0.00000 0.00000 2.30384 D2 -0.74196 0.00223 -0.00000 0.00005 0.00005 -0.74191 D3 -0.82346 0.00190 -0.00001 -0.00004 -0.00006 -0.82351 D4 2.41393 0.00062 -0.00001 0.00001 -0.00001 2.41393 D5 0.01266 -0.00082 0.00000 -0.00001 -0.00001 0.01265 D6 2.12656 -0.00082 0.00001 -0.00003 -0.00003 2.12653 D7 -2.09754 -0.00082 0.00000 -0.00002 -0.00001 -2.09756 D8 3.13967 0.00082 0.00002 0.00003 0.00005 3.13971 D9 -1.02962 0.00082 0.00002 0.00001 0.00003 -1.02959 D10 1.02946 0.00082 0.00002 0.00003 0.00004 1.02950 D11 -3.05827 -0.00069 -0.00001 0.00006 0.00006 -3.05821 D12 0.07043 -0.00076 -0.00001 0.00007 0.00006 0.07049 D13 -0.01324 0.00059 -0.00000 0.00001 0.00000 -0.01323 D14 3.11546 0.00052 -0.00001 0.00002 0.00001 3.11547 D15 3.08445 0.00066 0.00000 -0.00004 -0.00004 3.08441 D16 -0.05258 0.00074 0.00000 -0.00004 -0.00004 -0.05262 D17 0.03709 -0.00059 0.00000 0.00001 0.00001 0.03710 D18 -3.09994 -0.00051 -0.00000 0.00001 0.00001 -3.09994 D19 -0.01394 -0.00024 0.00001 -0.00002 -0.00001 -0.01395 D20 3.12618 -0.00016 -0.00000 -0.00001 -0.00001 3.12618 D21 3.14040 -0.00017 0.00001 -0.00003 -0.00002 3.14038 D22 -0.00266 -0.00008 0.00000 -0.00002 -0.00001 -0.00268 D23 0.01705 -0.00012 -0.00000 0.00001 0.00000 0.01706 D24 -3.13089 0.00004 0.00000 -0.00001 -0.00001 -3.13090 D25 -3.12307 -0.00020 0.00000 -0.00000 0.00000 -3.12307 D26 0.01218 -0.00004 0.00001 -0.00002 -0.00002 0.01217 D27 0.00716 0.00012 -0.00000 0.00001 0.00001 0.00717 D28 3.13568 0.00020 -0.00000 0.00003 0.00002 3.13570 D29 -3.12807 -0.00004 -0.00001 0.00003 0.00002 -3.12805 D30 0.00045 0.00004 -0.00001 0.00005 0.00004 0.00049 D31 -0.03417 0.00024 0.00000 -0.00002 -0.00001 -0.03418 D32 3.10279 0.00015 0.00000 -0.00002 -0.00001 3.10277 D33 3.12059 0.00016 0.00000 -0.00003 -0.00003 3.12056 D34 -0.02564 0.00007 0.00001 -0.00003 -0.00003 -0.02567 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.116305D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2122 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5051 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.396 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0814 -DE/DX = 0.0 ! ! R8 R(5,6) 1.387 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9184 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9611 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.8811 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.1525 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.266 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.85 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6574 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3529 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.9003 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.7427 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4381 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.156 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4059 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8917 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4065 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7008 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5048 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3917 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0993 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1175 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.1324 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.7495 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.5334 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.0475 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.9693 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0549 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.4117 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.7879 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 132.0 -DE/DX = 0.0035 ! ! D2 D(1,2,3,8) -42.511 -DE/DX = 0.0022 ! ! D3 D(14,2,3,4) -47.1808 -DE/DX = 0.0019 ! ! D4 D(14,2,3,8) 138.3082 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) 0.7254 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 121.8427 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -120.1804 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) 179.8896 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -58.9931 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 58.9838 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -175.2259 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 4.0351 -DE/DX = -0.0008 ! ! D13 D(8,3,4,5) -0.7584 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) 178.5026 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 176.7262 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -3.0124 -DE/DX = 0.0007 ! ! D17 D(4,3,8,7) 2.125 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -177.6136 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7986 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.1172 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 179.9317 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.1525 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.9769 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.3866 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -178.9386 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.6979 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.4101 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.6613 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.2253 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0259 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.9578 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 177.7766 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.7964 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -1.4692 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01394315 RMS(Int)= 0.00899236 Iteration 2 RMS(Cart)= 0.00018647 RMS(Int)= 0.00899098 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00899098 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00899098 Iteration 1 RMS(Cart)= 0.00802438 RMS(Int)= 0.00517005 Iteration 2 RMS(Cart)= 0.00461708 RMS(Int)= 0.00576710 Iteration 3 RMS(Cart)= 0.00265571 RMS(Int)= 0.00655214 Iteration 4 RMS(Cart)= 0.00152730 RMS(Int)= 0.00710268 Iteration 5 RMS(Cart)= 0.00087828 RMS(Int)= 0.00744431 Iteration 6 RMS(Cart)= 0.00050504 RMS(Int)= 0.00764783 Iteration 7 RMS(Cart)= 0.00029040 RMS(Int)= 0.00776699 Iteration 8 RMS(Cart)= 0.00016698 RMS(Int)= 0.00783618 Iteration 9 RMS(Cart)= 0.00009602 RMS(Int)= 0.00787618 Iteration 10 RMS(Cart)= 0.00005521 RMS(Int)= 0.00789926 Iteration 11 RMS(Cart)= 0.00003175 RMS(Int)= 0.00791254 Iteration 12 RMS(Cart)= 0.00001825 RMS(Int)= 0.00792019 Iteration 13 RMS(Cart)= 0.00001050 RMS(Int)= 0.00792459 Iteration 14 RMS(Cart)= 0.00000604 RMS(Int)= 0.00792712 Iteration 15 RMS(Cart)= 0.00000347 RMS(Int)= 0.00792858 Iteration 16 RMS(Cart)= 0.00000200 RMS(Int)= 0.00792942 Iteration 17 RMS(Cart)= 0.00000115 RMS(Int)= 0.00792990 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00793017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.756558 -1.654662 1.919633 2 6 0 -0.247153 -0.558479 1.824905 3 6 0 1.126522 -0.316084 2.390205 4 6 0 2.075412 0.432440 1.692086 5 6 0 3.352810 0.567371 2.216510 6 6 0 3.700084 -0.004921 3.431650 7 6 0 2.744497 -0.742687 4.126344 8 6 0 1.470176 -0.912908 3.604620 9 1 0 0.733781 -1.511549 4.125218 10 1 0 3.007366 -1.192884 5.075917 11 1 0 4.697782 0.120095 3.830093 12 35 0 4.664077 1.569007 1.237935 13 1 0 1.831940 0.894496 0.745165 14 6 0 -0.971915 0.605655 1.187505 15 1 0 -1.954079 0.281468 0.849199 16 1 0 -1.073979 1.423020 1.906866 17 1 0 -0.407358 1.000623 0.338840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212470 0.000000 3 C 2.357800 1.505093 0.000000 4 C 3.525312 2.528611 1.395725 0.000000 5 C 4.681076 3.792180 2.401462 1.387434 0.000000 6 C 4.986933 4.297527 2.793680 2.420109 1.387330 7 C 4.237766 3.778958 2.411226 2.784638 2.394528 8 C 2.889243 2.498445 1.396102 2.415379 2.768102 9 H 2.665745 2.676194 2.143281 3.391047 3.850245 10 H 4.933811 4.643645 3.394024 3.867884 3.375506 11 H 6.045613 5.378999 3.875232 3.397861 2.147710 12 Br 6.343503 5.384321 4.170802 2.863429 1.918412 13 H 3.818101 2.756738 2.160850 1.081403 2.141241 14 C 2.385670 1.512206 2.588345 3.093672 4.445623 15 H 2.515648 2.138015 3.495980 4.119472 5.487655 16 H 3.094033 2.148650 2.846104 3.308481 4.519345 17 H 3.109885 2.159828 2.880036 2.884139 4.225188 6 7 8 9 10 6 C 0.000000 7 C 1.392855 0.000000 8 C 2.413887 1.387467 0.000000 9 H 3.398517 2.152703 1.082437 0.000000 10 H 2.143532 1.083267 2.146172 2.484867 0.000000 11 H 1.081567 2.155801 3.396376 4.296820 2.476589 12 Br 2.866866 4.167928 4.686374 5.768315 5.010273 13 H 3.393540 3.865940 3.402067 4.291825 4.949160 14 C 5.218866 4.926106 3.756633 4.002763 5.847151 15 H 6.222590 5.819380 4.554602 4.601283 6.682424 16 H 5.211109 4.919058 3.848591 4.098875 5.791651 17 H 5.239053 5.226711 4.225169 4.685069 6.237925 11 12 13 14 15 11 H 0.000000 12 Br 2.969810 0.000000 13 H 4.281300 2.952759 0.000000 14 C 6.274114 5.717954 2.853190 0.000000 15 H 7.291024 6.753433 3.836739 1.088207 0.000000 16 H 6.221707 5.778760 3.173839 1.093610 1.787841 17 H 6.247130 5.181784 2.278337 1.093141 1.780448 16 17 16 H 0.000000 17 H 1.755422 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9218421 0.4713531 0.3902517 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9154698158 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.41D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.023857 0.025031 0.025785 Rot= 0.999992 -0.002984 -0.001126 -0.002300 Ang= -0.45 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) = -2958.54655452 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000956052 0.000477469 0.001561158 2 6 0.000019321 0.000577983 0.001289742 3 6 -0.000252529 -0.002093858 -0.001895271 4 6 -0.000048305 0.002087593 0.001456239 5 6 -0.000005532 0.000130464 0.000011732 6 6 -0.000199956 0.000097189 0.000021378 7 6 0.000104188 0.000141923 -0.000115722 8 6 0.000548400 -0.000943189 -0.000294890 9 1 -0.000060841 0.000030454 -0.000230530 10 1 0.000017041 0.000038981 0.000009120 11 1 0.000029200 -0.000036127 -0.000030618 12 35 0.000041710 0.000016254 0.000024708 13 1 0.000107646 -0.000149517 0.000058615 14 6 0.000819492 -0.000201406 -0.001792008 15 1 0.000131865 -0.000040475 0.000004377 16 1 0.000075983 -0.000316317 0.000076165 17 1 -0.000371632 0.000182579 -0.000154197 ------------------------------------------------------------------- Cartesian Forces: Max 0.002093858 RMS 0.000711792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002275548 RMS 0.000508196 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00064 0.01211 0.01735 0.01980 0.02112 Eigenvalues --- 0.02250 0.02351 0.02561 0.02669 0.02905 Eigenvalues --- 0.03122 0.06046 0.06473 0.12476 0.13363 Eigenvalues --- 0.13585 0.14450 0.15443 0.15683 0.15949 Eigenvalues --- 0.17249 0.17857 0.20410 0.21760 0.22344 Eigenvalues --- 0.23182 0.24005 0.24656 0.30342 0.31813 Eigenvalues --- 0.33215 0.34131 0.34671 0.35554 0.35759 Eigenvalues --- 0.35919 0.36167 0.36302 0.42648 0.43881 Eigenvalues --- 0.47142 0.48405 0.48855 0.912201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.71885367D-04 EMin= 6.42985429D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03923889 RMS(Int)= 0.00097798 Iteration 2 RMS(Cart)= 0.00120504 RMS(Int)= 0.00007693 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00007693 Iteration 1 RMS(Cart)= 0.00000487 RMS(Int)= 0.00000315 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000399 Iteration 4 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000433 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29124 0.00009 0.00000 0.00064 0.00064 2.29188 R2 2.84421 -0.00022 0.00000 -0.00181 -0.00181 2.84241 R3 2.85766 0.00018 0.00000 0.00088 0.00088 2.85854 R4 2.63754 0.00050 0.00000 0.00108 0.00109 2.63863 R5 2.63825 0.00005 0.00000 0.00130 0.00131 2.63956 R6 2.62187 -0.00006 0.00000 -0.00020 -0.00020 2.62167 R7 2.04356 -0.00014 0.00000 -0.00053 -0.00053 2.04303 R8 2.62167 -0.00021 0.00000 -0.00050 -0.00051 2.62116 R9 3.62527 0.00002 0.00000 -0.00021 -0.00021 3.62506 R10 2.63211 -0.00017 0.00000 -0.00027 -0.00028 2.63183 R11 2.04387 0.00001 0.00000 0.00009 0.00009 2.04395 R12 2.62193 0.00006 0.00000 -0.00058 -0.00058 2.62135 R13 2.04708 -0.00000 0.00000 -0.00004 -0.00004 2.04704 R14 2.04551 -0.00009 0.00000 -0.00028 -0.00028 2.04523 R15 2.05641 -0.00011 0.00000 -0.00038 -0.00038 2.05603 R16 2.06662 -0.00019 0.00000 -0.00092 -0.00092 2.06570 R17 2.06574 -0.00001 0.00000 0.00018 0.00018 2.06592 A1 2.09406 0.00007 0.00000 -0.00108 -0.00143 2.09263 A2 2.12652 -0.00036 0.00000 -0.00278 -0.00313 2.12339 A3 2.06208 0.00029 0.00000 0.00533 0.00498 2.06707 A4 2.11648 0.00106 0.00000 0.00490 0.00474 2.12121 A5 2.07433 -0.00054 0.00000 -0.00344 -0.00359 2.07074 A6 2.09094 -0.00049 0.00000 -0.00303 -0.00314 2.08781 A7 2.08178 0.00028 0.00000 0.00165 0.00167 2.08344 A8 2.11071 -0.00010 0.00000 0.00012 0.00010 2.11081 A9 2.09060 -0.00018 0.00000 -0.00172 -0.00173 2.08887 A10 2.11931 -0.00006 0.00000 -0.00010 -0.00011 2.11920 A11 2.07977 0.00011 0.00000 0.00035 0.00035 2.08012 A12 2.08411 -0.00005 0.00000 -0.00025 -0.00025 2.08387 A13 2.07558 0.00001 0.00000 -0.00009 -0.00011 2.07547 A14 2.10122 -0.00002 0.00000 -0.00019 -0.00018 2.10104 A15 2.10639 0.00000 0.00000 0.00027 0.00028 2.10667 A16 2.10314 0.00010 0.00000 -0.00024 -0.00025 2.10289 A17 2.08386 -0.00008 0.00000 -0.00027 -0.00026 2.08360 A18 2.09613 -0.00002 0.00000 0.00050 0.00050 2.09664 A19 2.09523 0.00016 0.00000 0.00173 0.00175 2.09698 A20 2.07982 -0.00030 0.00000 -0.00343 -0.00344 2.07638 A21 2.10812 0.00014 0.00000 0.00171 0.00170 2.10982 A22 1.91163 -0.00018 0.00000 -0.00386 -0.00388 1.90775 A23 1.92073 -0.00046 0.00000 0.00687 0.00686 1.92760 A24 1.93677 0.00073 0.00000 -0.00169 -0.00171 1.93507 A25 1.92082 0.00015 0.00000 0.00159 0.00160 1.92242 A26 1.90965 -0.00024 0.00000 -0.00542 -0.00544 1.90422 A27 1.86380 0.00001 0.00000 0.00265 0.00264 1.86644 D1 2.40855 0.00222 0.00000 0.00000 -0.00000 2.40855 D2 -0.67531 0.00162 0.00000 0.03149 0.03152 -0.64380 D3 -0.76691 0.00228 0.00000 0.04834 0.04836 -0.71856 D4 2.43240 0.00168 0.00000 0.07983 0.07987 2.51228 D5 -0.01188 0.00013 0.00000 0.07208 0.07207 0.06019 D6 2.10198 -0.00010 0.00000 0.07594 0.07591 2.17790 D7 -2.12210 0.00008 0.00000 0.08248 0.08246 -2.03964 D8 -3.11893 0.00007 0.00000 0.02275 0.02278 -3.09615 D9 -1.00507 -0.00016 0.00000 0.02661 0.02663 -0.97845 D10 1.05403 0.00002 0.00000 0.03315 0.03317 1.08720 D11 -3.07883 -0.00047 0.00000 0.01591 0.01596 -3.06287 D12 0.04765 -0.00046 0.00000 0.01955 0.01959 0.06724 D13 0.00449 0.00014 0.00000 -0.01589 -0.01587 -0.01138 D14 3.13097 0.00015 0.00000 -0.01225 -0.01224 3.11873 D15 3.10405 0.00049 0.00000 -0.01559 -0.01550 3.08855 D16 -0.03049 0.00046 0.00000 -0.01841 -0.01833 -0.04882 D17 0.01932 -0.00015 0.00000 0.01517 0.01514 0.03446 D18 -3.11522 -0.00018 0.00000 0.01234 0.01230 -3.10292 D19 -0.02106 -0.00005 0.00000 0.00719 0.00721 -0.01386 D20 3.12146 -0.00002 0.00000 0.00491 0.00491 3.12637 D21 3.13547 -0.00006 0.00000 0.00357 0.00360 3.13907 D22 -0.00519 -0.00003 0.00000 0.00129 0.00131 -0.00388 D23 0.01345 -0.00002 0.00000 0.00239 0.00239 0.01584 D24 -3.12970 -0.00001 0.00000 -0.00178 -0.00179 -3.13149 D25 -3.12908 -0.00005 0.00000 0.00467 0.00468 -3.12439 D26 0.01096 -0.00004 0.00000 0.00050 0.00051 0.01146 D27 0.01084 0.00001 0.00000 -0.00326 -0.00327 0.00758 D28 -3.14155 0.00007 0.00000 -0.00418 -0.00418 3.13745 D29 -3.12918 -0.00001 0.00000 0.00093 0.00092 -3.12826 D30 0.00161 0.00005 0.00000 0.00000 0.00001 0.00162 D31 -0.02714 0.00008 0.00000 -0.00554 -0.00554 -0.03268 D32 3.10728 0.00011 0.00000 -0.00269 -0.00267 3.10461 D33 3.12533 0.00002 0.00000 -0.00460 -0.00461 3.12072 D34 -0.02344 0.00005 0.00000 -0.00175 -0.00174 -0.02518 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.149606 0.001800 NO RMS Displacement 0.039192 0.001200 NO Predicted change in Energy=-1.406289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.763178 -1.638317 1.957451 2 6 0 -0.259054 -0.539773 1.857624 3 6 0 1.115506 -0.292074 2.415885 4 6 0 2.063512 0.457703 1.716755 5 6 0 3.347046 0.579649 2.228957 6 6 0 3.705708 -0.014078 3.430114 7 6 0 2.756159 -0.762594 4.121280 8 6 0 1.475652 -0.918610 3.611204 9 1 0 0.743000 -1.526780 4.125700 10 1 0 3.029262 -1.232791 5.058162 11 1 0 4.708756 0.099665 3.818504 12 35 0 4.652152 1.590009 1.251335 13 1 0 1.813798 0.934169 0.778965 14 6 0 -0.970652 0.600275 1.163293 15 1 0 -1.963426 0.273672 0.860823 16 1 0 -1.044988 1.465118 1.827697 17 1 0 -0.415852 0.924758 0.278941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212809 0.000000 3 C 2.356265 1.504136 0.000000 4 C 3.527238 2.531623 1.396303 0.000000 5 C 4.678357 3.794067 2.403042 1.387329 0.000000 6 C 4.977734 4.297489 2.795548 2.419707 1.387057 7 C 4.223124 3.776942 2.412779 2.783994 2.394086 8 C 2.874933 2.495549 1.396797 2.414281 2.767219 9 H 2.642407 2.668794 2.141665 3.388944 3.849120 10 H 4.915432 4.640770 3.395444 3.867228 3.374956 11 H 6.035409 5.378946 3.877143 3.397478 2.147393 12 Br 6.344012 5.387346 4.172083 2.863528 1.918300 13 H 3.827181 2.762738 2.161201 1.081123 2.139862 14 C 2.384330 1.512673 2.591781 3.087523 4.447311 15 H 2.509759 2.135460 3.495441 4.121009 5.492406 16 H 3.118904 2.153643 2.846300 3.269551 4.498336 17 H 3.083405 2.159092 2.896941 2.903910 4.252183 6 7 8 9 10 6 C 0.000000 7 C 1.392706 0.000000 8 C 2.413322 1.387161 0.000000 9 H 3.398492 2.153325 1.082292 0.000000 10 H 2.143218 1.083245 2.146183 2.486546 0.000000 11 H 1.081614 2.155875 3.396000 4.297314 2.476467 12 Br 2.866344 4.167267 4.685329 5.766959 5.009382 13 H 3.392210 3.864986 3.401281 4.289932 4.948192 14 C 5.232996 4.949365 3.779376 4.029494 5.876177 15 H 6.230821 5.829143 4.562169 4.607146 6.694328 16 H 5.227319 4.967086 3.900857 4.174826 5.857827 17 H 5.272434 5.260454 4.252032 4.706435 6.274136 11 12 13 14 15 11 H 0.000000 12 Br 2.968954 0.000000 13 H 4.279717 2.951189 0.000000 14 C 6.289390 5.709925 2.830610 0.000000 15 H 7.300422 6.756561 3.835410 1.088006 0.000000 16 H 6.239658 5.727582 3.091020 1.093121 1.788273 17 H 6.282586 5.203151 2.285049 1.093238 1.776931 16 17 16 H 0.000000 17 H 1.756828 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9188930 0.4723904 0.3897743 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9643611542 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.017303 0.027675 0.027905 Rot= 0.999997 -0.002087 -0.001076 -0.000864 Ang= -0.29 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 Symmetry not 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) = -2958.54669367 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001611960 0.001108513 0.003314945 2 6 0.001685190 -0.000177125 -0.003924479 3 6 0.001026117 -0.003910367 -0.000913061 4 6 -0.001122747 0.002903162 0.001559196 5 6 -0.000048823 -0.000038717 0.000042939 6 6 0.000060929 0.000022541 -0.000025036 7 6 -0.000010416 0.000006522 -0.000000181 8 6 0.000012175 0.000058630 0.000010328 9 1 0.000015300 -0.000004417 0.000016711 10 1 -0.000002205 -0.000023471 0.000000091 11 1 -0.000016198 -0.000001323 0.000018250 12 35 0.000020565 0.000026846 -0.000032318 13 1 -0.000060986 0.000022185 -0.000042387 14 6 0.000048012 0.000066934 -0.000047424 15 1 -0.000046830 0.000010810 0.000017618 16 1 -0.000001184 -0.000019292 0.000017623 17 1 0.000053062 -0.000051430 -0.000012815 ------------------------------------------------------------------- Cartesian Forces: Max 0.003924479 RMS 0.001106387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003311334 RMS 0.000577554 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-04 DEPred=-1.41D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 9.0198D-01 5.3854D-01 Trust test= 9.90D-01 RLast= 1.80D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.01231 0.01734 0.01978 0.02118 Eigenvalues --- 0.02251 0.02349 0.02562 0.02661 0.02896 Eigenvalues --- 0.03052 0.06036 0.06481 0.12475 0.13358 Eigenvalues --- 0.13578 0.14457 0.15455 0.15745 0.15952 Eigenvalues --- 0.17518 0.17857 0.20411 0.21772 0.22295 Eigenvalues --- 0.23189 0.24038 0.24668 0.30350 0.31824 Eigenvalues --- 0.33220 0.34130 0.34676 0.35556 0.35760 Eigenvalues --- 0.35920 0.36177 0.36303 0.42679 0.43878 Eigenvalues --- 0.47144 0.48411 0.48852 0.912221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.40959921D-06 EMin= 6.42338081D-04 Quartic linear search produced a step of 0.02361. Iteration 1 RMS(Cart)= 0.00889262 RMS(Int)= 0.00008839 Iteration 2 RMS(Cart)= 0.00009065 RMS(Int)= 0.00000236 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000236 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29188 -0.00006 0.00002 -0.00017 -0.00015 2.29173 R2 2.84241 -0.00004 -0.00004 -0.00001 -0.00005 2.84235 R3 2.85854 -0.00001 0.00002 0.00024 0.00026 2.85879 R4 2.63863 -0.00003 0.00003 0.00002 0.00004 2.63867 R5 2.63956 -0.00002 0.00003 -0.00014 -0.00011 2.63945 R6 2.62167 -0.00001 -0.00000 -0.00005 -0.00006 2.62162 R7 2.04303 0.00006 -0.00001 0.00018 0.00016 2.04319 R8 2.62116 0.00003 -0.00001 0.00006 0.00005 2.62121 R9 3.62506 0.00004 -0.00000 0.00009 0.00009 3.62515 R10 2.63183 0.00005 -0.00001 0.00002 0.00001 2.63185 R11 2.04395 -0.00001 0.00000 -0.00002 -0.00001 2.04394 R12 2.62135 0.00001 -0.00001 0.00006 0.00004 2.62140 R13 2.04704 0.00001 -0.00000 0.00002 0.00002 2.04706 R14 2.04523 0.00000 -0.00001 0.00000 -0.00000 2.04523 R15 2.05603 0.00003 -0.00001 0.00008 0.00007 2.05610 R16 2.06570 -0.00000 -0.00002 -0.00028 -0.00030 2.06540 R17 2.06592 0.00002 0.00000 0.00033 0.00034 2.06626 A1 2.09263 0.00022 -0.00003 0.00106 0.00102 2.09365 A2 2.12339 0.00002 -0.00007 0.00001 -0.00008 2.12332 A3 2.06707 -0.00022 0.00012 -0.00111 -0.00100 2.06607 A4 2.12121 -0.00020 0.00011 -0.00137 -0.00126 2.11995 A5 2.07074 0.00020 -0.00008 0.00140 0.00132 2.07205 A6 2.08781 0.00009 -0.00007 0.00007 -0.00001 2.08780 A7 2.08344 -0.00003 0.00004 0.00008 0.00012 2.08357 A8 2.11081 -0.00003 0.00000 -0.00039 -0.00039 2.11043 A9 2.08887 0.00006 -0.00004 0.00031 0.00027 2.08914 A10 2.11920 -0.00000 -0.00000 -0.00009 -0.00009 2.11911 A11 2.08012 -0.00002 0.00001 0.00002 0.00003 2.08015 A12 2.08387 0.00003 -0.00001 0.00006 0.00006 2.08393 A13 2.07547 -0.00000 -0.00000 -0.00005 -0.00006 2.07541 A14 2.10104 0.00002 -0.00000 0.00011 0.00010 2.10114 A15 2.10667 -0.00002 0.00001 -0.00005 -0.00004 2.10663 A16 2.10289 0.00001 -0.00001 0.00014 0.00013 2.10303 A17 2.08360 0.00001 -0.00001 0.00001 0.00000 2.08360 A18 2.09664 -0.00002 0.00001 -0.00015 -0.00014 2.09650 A19 2.09698 -0.00006 0.00004 -0.00014 -0.00009 2.09688 A20 2.07638 0.00005 -0.00008 0.00032 0.00024 2.07662 A21 2.10982 0.00001 0.00004 -0.00018 -0.00014 2.10967 A22 1.90775 0.00004 -0.00009 0.00002 -0.00008 1.90768 A23 1.92760 -0.00002 0.00016 0.00213 0.00229 1.92989 A24 1.93507 -0.00010 -0.00004 -0.00278 -0.00282 1.93225 A25 1.92242 -0.00001 0.00004 0.00099 0.00102 1.92344 A26 1.90422 0.00004 -0.00013 -0.00107 -0.00120 1.90302 A27 1.86644 0.00005 0.00006 0.00069 0.00076 1.86720 D1 2.40855 0.00331 -0.00000 0.00000 0.00000 2.40855 D2 -0.64380 0.00208 0.00074 -0.00139 -0.00065 -0.64444 D3 -0.71856 0.00184 0.00114 0.00271 0.00385 -0.71471 D4 2.51228 0.00061 0.00189 0.00132 0.00321 2.51548 D5 0.06019 -0.00073 0.00170 0.02139 0.02309 0.08328 D6 2.17790 -0.00074 0.00179 0.02398 0.02577 2.20367 D7 -2.03964 -0.00074 0.00195 0.02444 0.02639 -2.01325 D8 -3.09615 0.00077 0.00054 0.01864 0.01918 -3.07698 D9 -0.97845 0.00076 0.00063 0.02123 0.02186 -0.95659 D10 1.08720 0.00076 0.00078 0.02169 0.02248 1.10968 D11 -3.06287 -0.00067 0.00038 -0.00084 -0.00046 -3.06333 D12 0.06724 -0.00074 0.00046 -0.00021 0.00025 0.06749 D13 -0.01138 0.00057 -0.00037 0.00063 0.00025 -0.01112 D14 3.11873 0.00051 -0.00029 0.00126 0.00097 3.11970 D15 3.08855 0.00061 -0.00037 0.00048 0.00012 3.08867 D16 -0.04882 0.00070 -0.00043 0.00089 0.00046 -0.04836 D17 0.03446 -0.00058 0.00036 -0.00080 -0.00045 0.03401 D18 -3.10292 -0.00049 0.00029 -0.00039 -0.00010 -3.10302 D19 -0.01386 -0.00023 0.00017 -0.00014 0.00003 -0.01383 D20 3.12637 -0.00015 0.00012 -0.00011 0.00001 3.12638 D21 3.13907 -0.00017 0.00009 -0.00075 -0.00067 3.13840 D22 -0.00388 -0.00009 0.00003 -0.00072 -0.00069 -0.00458 D23 0.01584 -0.00012 0.00006 -0.00019 -0.00013 0.01570 D24 -3.13149 0.00004 -0.00004 0.00005 0.00001 -3.13149 D25 -3.12439 -0.00020 0.00011 -0.00022 -0.00011 -3.12450 D26 0.01146 -0.00004 0.00001 0.00002 0.00003 0.01149 D27 0.00758 0.00012 -0.00008 0.00002 -0.00006 0.00752 D28 3.13745 0.00018 -0.00010 -0.00010 -0.00020 3.13725 D29 -3.12826 -0.00004 0.00002 -0.00022 -0.00020 -3.12846 D30 0.00162 0.00002 0.00000 -0.00034 -0.00034 0.00128 D31 -0.03268 0.00023 -0.00013 0.00048 0.00035 -0.03233 D32 3.10461 0.00014 -0.00006 0.00006 -0.00000 3.10461 D33 3.12072 0.00017 -0.00011 0.00060 0.00049 3.12121 D34 -0.02518 0.00007 -0.00004 0.00018 0.00014 -0.02504 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.040296 0.001800 NO RMS Displacement 0.008893 0.001200 NO Predicted change in Energy=-1.862362D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.764229 -1.638848 1.954585 2 6 0 -0.259681 -0.540280 1.858189 3 6 0 1.114542 -0.293218 2.417488 4 6 0 2.061237 0.459015 1.719175 5 6 0 3.344870 0.581882 2.230829 6 6 0 3.704953 -0.013439 3.430802 7 6 0 2.756663 -0.764285 4.121182 8 6 0 1.475994 -0.921032 3.611674 9 1 0 0.744547 -1.531024 4.125723 10 1 0 3.030876 -1.235907 5.057037 11 1 0 4.708008 0.100935 3.818967 12 35 0 4.648076 1.595708 1.254168 13 1 0 1.809849 0.937177 0.782597 14 6 0 -0.968463 0.600655 1.162140 15 1 0 -1.968564 0.281663 0.875994 16 1 0 -1.023664 1.474623 1.816126 17 1 0 -0.421609 0.906375 0.266013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212730 0.000000 3 C 2.356858 1.504109 0.000000 4 C 3.526997 2.530727 1.396326 0.000000 5 C 4.678958 3.793534 2.403124 1.387299 0.000000 6 C 4.979433 4.297557 2.795587 2.419644 1.387083 7 C 4.225599 3.777519 2.412684 2.783832 2.394073 8 C 2.877465 2.496447 1.396738 2.414247 2.767341 9 H 2.646105 2.670535 2.141758 3.389012 3.849243 10 H 4.918373 4.641583 3.395323 3.867077 3.374967 11 H 6.037230 5.379009 3.877177 3.397461 2.147472 12 Br 6.343972 5.386405 4.172195 2.863570 1.918347 13 H 3.825616 2.760930 2.161063 1.081210 2.140071 14 C 2.384336 1.512808 2.591103 3.083737 4.443792 15 H 2.510407 2.135551 3.494601 4.120887 5.491657 16 H 3.127328 2.155290 2.838807 3.249227 4.478063 17 H 3.073569 2.157326 2.903038 2.911415 4.260536 6 7 8 9 10 6 C 0.000000 7 C 1.392712 0.000000 8 C 2.413440 1.387185 0.000000 9 H 3.398527 2.153259 1.082291 0.000000 10 H 2.143234 1.083256 2.146131 2.486311 0.000000 11 H 1.081607 2.155849 3.396071 4.297257 2.476437 12 Br 2.866456 4.167347 4.685500 5.767133 5.009510 13 H 3.392356 3.864917 3.401187 4.289916 4.948135 14 C 5.231133 4.949299 3.780359 4.032528 5.876895 15 H 6.229199 5.826923 4.560197 4.605165 6.691677 16 H 5.213570 4.961539 3.900185 4.182669 5.855747 17 H 5.281142 5.268287 4.258375 4.711496 6.281953 11 12 13 14 15 11 H 0.000000 12 Br 2.969197 0.000000 13 H 4.279973 2.951538 0.000000 14 C 6.287350 5.704744 2.824237 0.000000 15 H 7.298655 6.756453 3.835991 1.088043 0.000000 16 H 6.224986 5.700797 3.063629 1.092962 1.788810 17 H 6.291676 5.210886 2.290679 1.093415 1.776348 16 17 16 H 0.000000 17 H 1.757335 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9173133 0.4726981 0.3898766 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9918741174 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002148 0.003874 0.000769 Rot= 1.000000 -0.000676 0.000034 -0.000521 Ang= -0.10 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 Symmetry not 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) = -2958.54669565 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001610315 0.001045787 0.003478864 2 6 0.001760740 -0.000100121 -0.004107245 3 6 0.001038325 -0.003889334 -0.000900490 4 6 -0.001137443 0.002949614 0.001534879 5 6 -0.000042049 -0.000042423 0.000032859 6 6 0.000030613 0.000013425 -0.000020289 7 6 0.000005546 -0.000003667 0.000016309 8 6 -0.000011839 -0.000001159 -0.000036507 9 1 -0.000006300 -0.000000832 0.000013692 10 1 -0.000000664 -0.000006492 0.000000661 11 1 -0.000009968 -0.000002414 0.000011169 12 35 0.000007642 0.000017619 -0.000017597 13 1 -0.000009669 -0.000007056 -0.000000947 14 6 0.000020290 0.000052110 -0.000014096 15 1 -0.000017124 0.000008177 0.000005518 16 1 -0.000020916 -0.000011485 0.000006017 17 1 0.000003134 -0.000021751 -0.000002799 ------------------------------------------------------------------- Cartesian Forces: Max 0.004107245 RMS 0.001130234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003354897 RMS 0.000582518 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.97D-06 DEPred=-1.86D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.74D-02 DXNew= 9.0571D-01 1.7222D-01 Trust test= 1.06D+00 RLast= 5.74D-02 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00061 0.01225 0.01738 0.01975 0.02116 Eigenvalues --- 0.02252 0.02356 0.02561 0.02673 0.02900 Eigenvalues --- 0.03109 0.06054 0.06474 0.12445 0.13360 Eigenvalues --- 0.13616 0.14404 0.15468 0.15621 0.15909 Eigenvalues --- 0.17302 0.18047 0.20404 0.21790 0.22261 Eigenvalues --- 0.23215 0.23755 0.24494 0.30595 0.31828 Eigenvalues --- 0.33160 0.34131 0.34661 0.35552 0.35759 Eigenvalues --- 0.35926 0.36157 0.36317 0.42630 0.43877 Eigenvalues --- 0.47140 0.48429 0.48846 0.912241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.25612210D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12794 -0.12794 Iteration 1 RMS(Cart)= 0.00116050 RMS(Int)= 0.00000150 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29173 -0.00000 -0.00002 0.00001 -0.00001 2.29172 R2 2.84235 -0.00005 -0.00001 -0.00015 -0.00016 2.84220 R3 2.85879 0.00003 0.00003 0.00010 0.00014 2.85893 R4 2.63867 -0.00001 0.00001 0.00003 0.00003 2.63871 R5 2.63945 -0.00004 -0.00001 -0.00003 -0.00004 2.63941 R6 2.62162 -0.00001 -0.00001 -0.00005 -0.00005 2.62156 R7 2.04319 -0.00000 0.00002 -0.00002 0.00000 2.04319 R8 2.62121 0.00003 0.00001 0.00001 0.00002 2.62122 R9 3.62515 0.00002 0.00001 0.00011 0.00012 3.62527 R10 2.63185 0.00003 0.00000 0.00002 0.00002 2.63186 R11 2.04394 -0.00001 -0.00000 -0.00001 -0.00002 2.04393 R12 2.62140 0.00001 0.00001 0.00003 0.00004 2.62144 R13 2.04706 0.00000 0.00000 0.00001 0.00001 2.04707 R14 2.04523 0.00001 -0.00000 0.00003 0.00003 2.04526 R15 2.05610 0.00001 0.00001 0.00003 0.00004 2.05614 R16 2.06540 -0.00000 -0.00004 -0.00002 -0.00006 2.06534 R17 2.06626 -0.00000 0.00004 -0.00001 0.00003 2.06629 A1 2.09365 0.00000 0.00013 -0.00004 0.00009 2.09374 A2 2.12332 0.00004 -0.00001 -0.00001 -0.00002 2.12330 A3 2.06607 -0.00002 -0.00013 0.00005 -0.00008 2.06599 A4 2.11995 -0.00002 -0.00016 0.00003 -0.00013 2.11983 A5 2.07205 0.00000 0.00017 -0.00011 0.00006 2.07211 A6 2.08780 0.00011 -0.00000 0.00004 0.00004 2.08784 A7 2.08357 -0.00006 0.00002 -0.00009 -0.00007 2.08350 A8 2.11043 0.00002 -0.00005 -0.00000 -0.00005 2.11038 A9 2.08914 0.00005 0.00003 0.00009 0.00012 2.08926 A10 2.11911 0.00001 -0.00001 0.00010 0.00009 2.11920 A11 2.08015 -0.00003 0.00000 -0.00012 -0.00011 2.08004 A12 2.08393 0.00001 0.00001 0.00002 0.00003 2.08395 A13 2.07541 0.00001 -0.00001 -0.00004 -0.00004 2.07537 A14 2.10114 0.00001 0.00001 0.00009 0.00010 2.10123 A15 2.10663 -0.00002 -0.00001 -0.00005 -0.00005 2.10657 A16 2.10303 -0.00001 0.00002 -0.00003 -0.00001 2.10301 A17 2.08360 0.00001 0.00000 0.00004 0.00004 2.08363 A18 2.09650 -0.00000 -0.00002 -0.00001 -0.00002 2.09648 A19 2.09688 -0.00005 -0.00001 0.00002 0.00001 2.09689 A20 2.07662 0.00003 0.00003 0.00001 0.00004 2.07666 A21 2.10967 0.00002 -0.00002 -0.00002 -0.00004 2.10963 A22 1.90768 0.00001 -0.00001 0.00001 0.00000 1.90768 A23 1.92989 0.00000 0.00029 0.00004 0.00033 1.93022 A24 1.93225 -0.00002 -0.00036 -0.00005 -0.00041 1.93184 A25 1.92344 -0.00002 0.00013 -0.00018 -0.00005 1.92339 A26 1.90302 0.00000 -0.00015 -0.00004 -0.00019 1.90283 A27 1.86720 0.00002 0.00010 0.00021 0.00031 1.86751 D1 2.40855 0.00335 0.00000 0.00000 0.00000 2.40855 D2 -0.64444 0.00214 -0.00008 0.00049 0.00041 -0.64403 D3 -0.71471 0.00181 0.00049 -0.00019 0.00030 -0.71440 D4 2.51548 0.00059 0.00041 0.00030 0.00071 2.51620 D5 0.08328 -0.00078 0.00295 -0.00004 0.00291 0.08619 D6 2.20367 -0.00079 0.00330 -0.00023 0.00307 2.20674 D7 -2.01325 -0.00078 0.00338 0.00003 0.00340 -2.00985 D8 -3.07698 0.00079 0.00245 0.00015 0.00261 -3.07437 D9 -0.95659 0.00078 0.00280 -0.00004 0.00276 -0.95382 D10 1.10968 0.00079 0.00288 0.00022 0.00310 1.11277 D11 -3.06333 -0.00066 -0.00006 0.00046 0.00040 -3.06293 D12 0.06749 -0.00073 0.00003 0.00031 0.00034 0.06783 D13 -0.01112 0.00057 0.00003 -0.00004 -0.00001 -0.01113 D14 3.11970 0.00049 0.00012 -0.00019 -0.00007 3.11963 D15 3.08867 0.00062 0.00002 -0.00044 -0.00042 3.08825 D16 -0.04836 0.00070 0.00006 -0.00062 -0.00056 -0.04892 D17 0.03401 -0.00057 -0.00006 0.00004 -0.00001 0.03400 D18 -3.10302 -0.00049 -0.00001 -0.00014 -0.00016 -3.10318 D19 -0.01383 -0.00023 0.00000 0.00003 0.00003 -0.01379 D20 3.12638 -0.00015 0.00000 0.00012 0.00012 3.12650 D21 3.13840 -0.00016 -0.00009 0.00018 0.00010 3.13850 D22 -0.00458 -0.00008 -0.00009 0.00027 0.00018 -0.00440 D23 0.01570 -0.00012 -0.00002 -0.00002 -0.00004 0.01567 D24 -3.13149 0.00004 0.00000 0.00009 0.00009 -3.13140 D25 -3.12450 -0.00019 -0.00001 -0.00010 -0.00012 -3.12462 D26 0.01149 -0.00004 0.00000 0.00001 0.00001 0.01150 D27 0.00752 0.00012 -0.00001 0.00002 0.00001 0.00753 D28 3.13725 0.00019 -0.00003 -0.00000 -0.00003 3.13723 D29 -3.12846 -0.00004 -0.00003 -0.00009 -0.00012 -3.12857 D30 0.00128 0.00003 -0.00004 -0.00011 -0.00016 0.00112 D31 -0.03233 0.00023 0.00004 -0.00003 0.00001 -0.03232 D32 3.10461 0.00015 -0.00000 0.00016 0.00016 3.10477 D33 3.12121 0.00015 0.00006 -0.00001 0.00005 3.12126 D34 -0.02504 0.00007 0.00002 0.00018 0.00020 -0.02484 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004866 0.001800 NO RMS Displacement 0.001161 0.001200 YES Predicted change in Energy=-6.910946D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.764084 -1.638866 1.954500 2 6 0 -0.259616 -0.540247 1.858316 3 6 0 1.114400 -0.293012 2.417821 4 6 0 2.060977 0.459464 1.719576 5 6 0 3.344638 0.582147 2.231127 6 6 0 3.704961 -0.013559 3.430845 7 6 0 2.756766 -0.764631 4.121128 8 6 0 1.476006 -0.921197 3.611737 9 1 0 0.744597 -1.531252 4.125802 10 1 0 3.031091 -1.236607 5.056777 11 1 0 4.708023 0.100739 3.818993 12 35 0 4.647598 1.596510 1.254570 13 1 0 1.809391 0.937839 0.783158 14 6 0 -0.968256 0.600632 1.161871 15 1 0 -1.969257 0.282454 0.877898 16 1 0 -1.021297 1.475786 1.814398 17 1 0 -0.422532 0.903800 0.264168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212726 0.000000 3 C 2.356840 1.504025 0.000000 4 C 3.526918 2.530578 1.396343 0.000000 5 C 4.678784 3.793337 2.403065 1.387271 0.000000 6 C 4.979315 4.297455 2.795589 2.419685 1.387092 7 C 4.225512 3.777463 2.412684 2.783879 2.394057 8 C 2.877410 2.496397 1.396715 2.414268 2.767293 9 H 2.646177 2.670586 2.141773 3.389060 3.849216 10 H 4.918261 4.641533 3.395315 3.867129 3.374978 11 H 6.037095 5.378899 3.877170 3.397512 2.147532 12 Br 6.343805 5.386185 4.172162 2.863514 1.918411 13 H 3.825471 2.760705 2.161049 1.081211 2.140120 14 C 2.384386 1.512881 2.591035 3.083377 4.443501 15 H 2.510574 2.135633 3.494490 4.120988 5.491678 16 H 3.128393 2.155568 2.837950 3.246892 4.475895 17 H 3.072300 2.157109 2.903918 2.912638 4.261919 6 7 8 9 10 6 C 0.000000 7 C 1.392722 0.000000 8 C 2.413455 1.387204 0.000000 9 H 3.398545 2.153265 1.082307 0.000000 10 H 2.143269 1.083261 2.146139 2.486279 0.000000 11 H 1.081599 2.155819 3.396062 4.297239 2.476429 12 Br 2.866542 4.167420 4.685518 5.767173 5.009633 13 H 3.392431 3.864967 3.401180 4.289927 4.948190 14 C 5.231102 4.949437 3.780506 4.032825 5.877118 15 H 6.229118 5.826682 4.559879 4.604717 6.691342 16 H 5.212347 4.961273 3.900318 4.183688 5.855932 17 H 5.282574 5.269510 4.259258 4.712100 6.283148 11 12 13 14 15 11 H 0.000000 12 Br 2.969385 0.000000 13 H 4.280081 2.951524 0.000000 14 C 6.287315 5.704225 2.823554 0.000000 15 H 7.298570 6.756582 3.836234 1.088063 0.000000 16 H 6.223685 5.697750 3.060333 1.092931 1.788771 17 H 6.293193 5.212194 2.291722 1.093433 1.776259 16 17 16 H 0.000000 17 H 1.757527 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9171059 0.4727461 0.3898914 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9955806275 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000210 0.000608 0.000202 Rot= 1.000000 -0.000090 0.000001 -0.000068 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) = -2958.54669572 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001610383 0.001041570 0.003485065 2 6 0.001707606 -0.000063321 -0.004121489 3 6 0.001068259 -0.003909197 -0.000919829 4 6 -0.001157291 0.002927730 0.001553973 5 6 -0.000006766 -0.000011731 0.000018934 6 6 0.000006262 0.000008688 -0.000013571 7 6 -0.000003627 -0.000002306 0.000006440 8 6 -0.000002423 -0.000000597 -0.000004460 9 1 0.000001775 -0.000001534 0.000000346 10 1 0.000000583 -0.000000703 -0.000000944 11 1 -0.000002012 -0.000000371 0.000002190 12 35 0.000003378 0.000005811 -0.000005277 13 1 -0.000002103 -0.000002774 0.000002491 14 6 0.000006196 0.000015703 -0.000011108 15 1 -0.000002505 -0.000000556 0.000002345 16 1 -0.000004604 -0.000003163 0.000002696 17 1 -0.000002344 -0.000003249 0.000002200 ------------------------------------------------------------------- Cartesian Forces: Max 0.004121489 RMS 0.001131777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003360206 RMS 0.000583324 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.33D-08 DEPred=-6.91D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 7.47D-03 DXMaxT set to 5.39D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00065 0.01258 0.01746 0.01963 0.02117 Eigenvalues --- 0.02251 0.02362 0.02568 0.02662 0.02896 Eigenvalues --- 0.03084 0.05859 0.06435 0.12356 0.13306 Eigenvalues --- 0.13646 0.14349 0.15314 0.15510 0.15873 Eigenvalues --- 0.17055 0.18016 0.20373 0.21648 0.21974 Eigenvalues --- 0.22886 0.23247 0.24342 0.30518 0.31854 Eigenvalues --- 0.32588 0.34146 0.34632 0.35569 0.35762 Eigenvalues --- 0.35901 0.36176 0.36260 0.42628 0.43883 Eigenvalues --- 0.47113 0.48371 0.48809 0.912451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.96593569D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00613 -0.01034 0.00420 Iteration 1 RMS(Cart)= 0.00005811 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29172 0.00000 0.00000 -0.00000 -0.00000 2.29172 R2 2.84220 -0.00001 -0.00000 -0.00004 -0.00004 2.84216 R3 2.85893 0.00001 -0.00000 0.00005 0.00005 2.85898 R4 2.63871 -0.00002 0.00000 0.00001 0.00001 2.63872 R5 2.63941 -0.00002 0.00000 -0.00000 -0.00000 2.63941 R6 2.62156 0.00000 -0.00000 -0.00000 -0.00000 2.62156 R7 2.04319 -0.00000 -0.00000 -0.00001 -0.00001 2.04319 R8 2.62122 0.00001 -0.00000 -0.00002 -0.00002 2.62120 R9 3.62527 0.00001 0.00000 0.00005 0.00005 3.62532 R10 2.63186 0.00003 0.00000 0.00002 0.00002 2.63188 R11 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R12 2.62144 -0.00000 0.00000 0.00000 0.00000 2.62144 R13 2.04707 -0.00000 -0.00000 -0.00000 -0.00000 2.04707 R14 2.04526 -0.00000 0.00000 -0.00000 -0.00000 2.04526 R15 2.05614 0.00000 -0.00000 0.00001 0.00001 2.05615 R16 2.06534 -0.00000 0.00000 -0.00000 -0.00000 2.06534 R17 2.06629 -0.00000 -0.00000 -0.00001 -0.00002 2.06627 A1 2.09374 -0.00001 -0.00000 0.00005 0.00004 2.09378 A2 2.12330 0.00004 0.00000 -0.00000 -0.00000 2.12330 A3 2.06599 0.00000 0.00000 -0.00004 -0.00004 2.06595 A4 2.11983 -0.00000 0.00000 -0.00003 -0.00002 2.11981 A5 2.07211 0.00000 -0.00001 0.00002 0.00002 2.07213 A6 2.08784 0.00010 0.00000 0.00000 0.00000 2.08784 A7 2.08350 -0.00005 -0.00000 -0.00002 -0.00002 2.08348 A8 2.11038 0.00002 0.00000 -0.00002 -0.00001 2.11036 A9 2.08926 0.00003 -0.00000 0.00003 0.00003 2.08929 A10 2.11920 -0.00000 0.00000 0.00002 0.00002 2.11922 A11 2.08004 -0.00000 -0.00000 -0.00003 -0.00003 2.08000 A12 2.08395 0.00000 -0.00000 0.00001 0.00001 2.08396 A13 2.07537 0.00002 -0.00000 -0.00001 -0.00001 2.07536 A14 2.10123 -0.00001 0.00000 0.00003 0.00003 2.10126 A15 2.10657 -0.00001 -0.00000 -0.00002 -0.00002 2.10655 A16 2.10301 -0.00000 -0.00000 -0.00000 -0.00000 2.10301 A17 2.08363 0.00000 0.00000 0.00000 0.00000 2.08364 A18 2.09648 0.00000 0.00000 -0.00000 -0.00000 2.09648 A19 2.09689 -0.00005 0.00000 0.00000 0.00000 2.09689 A20 2.07666 0.00002 -0.00000 0.00002 0.00002 2.07667 A21 2.10963 0.00002 0.00000 -0.00002 -0.00002 2.10961 A22 1.90768 -0.00000 0.00000 -0.00002 -0.00002 1.90766 A23 1.93022 -0.00000 -0.00001 -0.00002 -0.00003 1.93019 A24 1.93184 -0.00000 0.00001 0.00001 0.00002 1.93186 A25 1.92339 -0.00000 -0.00000 -0.00005 -0.00005 1.92334 A26 1.90283 0.00000 0.00000 0.00001 0.00002 1.90284 A27 1.86751 0.00000 -0.00000 0.00006 0.00006 1.86757 D1 2.40855 0.00336 0.00000 0.00000 0.00000 2.40856 D2 -0.64403 0.00214 0.00001 -0.00000 0.00000 -0.64403 D3 -0.71440 0.00181 -0.00001 -0.00001 -0.00003 -0.71443 D4 2.51620 0.00059 -0.00001 -0.00002 -0.00003 2.51617 D5 0.08619 -0.00079 -0.00008 0.00002 -0.00005 0.08614 D6 2.20674 -0.00079 -0.00009 -0.00006 -0.00015 2.20659 D7 -2.00985 -0.00079 -0.00009 0.00001 -0.00008 -2.00993 D8 -3.07437 0.00079 -0.00006 0.00004 -0.00003 -3.07440 D9 -0.95382 0.00078 -0.00007 -0.00004 -0.00012 -0.95394 D10 1.11277 0.00079 -0.00008 0.00003 -0.00005 1.11272 D11 -3.06293 -0.00066 0.00000 -0.00002 -0.00002 -3.06295 D12 0.06783 -0.00073 0.00000 -0.00004 -0.00004 0.06779 D13 -0.01113 0.00057 -0.00000 -0.00001 -0.00001 -0.01115 D14 3.11963 0.00050 -0.00000 -0.00004 -0.00004 3.11959 D15 3.08825 0.00063 -0.00000 0.00003 0.00003 3.08828 D16 -0.04892 0.00071 -0.00001 0.00003 0.00002 -0.04890 D17 0.03400 -0.00057 0.00000 0.00003 0.00003 0.03403 D18 -3.10318 -0.00049 -0.00000 0.00002 0.00002 -3.10315 D19 -0.01379 -0.00023 0.00000 -0.00001 -0.00001 -0.01380 D20 3.12650 -0.00015 0.00000 -0.00002 -0.00002 3.12648 D21 3.13850 -0.00016 0.00000 0.00002 0.00002 3.13852 D22 -0.00440 -0.00008 0.00000 0.00000 0.00000 -0.00439 D23 0.01567 -0.00012 0.00000 0.00001 0.00001 0.01568 D24 -3.13140 0.00004 0.00000 0.00002 0.00002 -3.13137 D25 -3.12462 -0.00019 -0.00000 0.00003 0.00003 -3.12460 D26 0.01150 -0.00004 -0.00000 0.00004 0.00004 0.01154 D27 0.00753 0.00012 0.00000 0.00001 0.00001 0.00754 D28 3.13723 0.00019 0.00000 -0.00003 -0.00003 3.13720 D29 -3.12857 -0.00004 0.00000 -0.00001 -0.00001 -3.12858 D30 0.00112 0.00004 0.00000 -0.00004 -0.00004 0.00108 D31 -0.03232 0.00023 -0.00000 -0.00003 -0.00003 -0.03235 D32 3.10477 0.00014 0.00000 -0.00002 -0.00002 3.10475 D33 3.12126 0.00015 -0.00000 0.00001 0.00001 3.12126 D34 -0.02484 0.00007 0.00000 0.00001 0.00001 -0.02483 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-1.348116D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2127 -DE/DX = 0.0 ! ! R2 R(2,3) 1.504 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5129 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9184 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3872 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0934 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9624 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.6561 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.3726 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4572 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.7231 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6243 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3755 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.9157 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.7058 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.421 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1773 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4017 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9097 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3919 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6977 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4938 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3834 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1193 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.143 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.9836 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.8729 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.302 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.5934 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.6862 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.202 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.0241 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.0002 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 138.0 -DE/DX = 0.0034 ! ! D2 D(1,2,3,8) -36.9004 -DE/DX = 0.0021 ! ! D3 D(14,2,3,4) -40.9322 -DE/DX = 0.0018 ! ! D4 D(14,2,3,8) 144.1674 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) 4.9384 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 126.4368 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -115.156 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) -176.1484 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -54.65 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 63.7572 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -175.4931 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 3.8864 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.6378 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) 178.7416 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 176.9437 -DE/DX = 0.0006 ! ! D16 D(2,3,8,9) -2.803 -DE/DX = 0.0007 ! ! D17 D(4,3,8,7) 1.9478 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -177.7989 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7902 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.1352 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 179.8227 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -0.2519 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.8976 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4158 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.0276 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.659 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.4316 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.7499 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.2541 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0643 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.8518 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 177.89 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.8349 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -1.4233 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01388392 RMS(Int)= 0.00898973 Iteration 2 RMS(Cart)= 0.00018605 RMS(Int)= 0.00898833 Iteration 3 RMS(Cart)= 0.00000165 RMS(Int)= 0.00898833 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898833 Iteration 1 RMS(Cart)= 0.00798486 RMS(Int)= 0.00516547 Iteration 2 RMS(Cart)= 0.00459143 RMS(Int)= 0.00576212 Iteration 3 RMS(Cart)= 0.00263937 RMS(Int)= 0.00654608 Iteration 4 RMS(Cart)= 0.00151702 RMS(Int)= 0.00709549 Iteration 5 RMS(Cart)= 0.00087187 RMS(Int)= 0.00743621 Iteration 6 RMS(Cart)= 0.00050106 RMS(Int)= 0.00763907 Iteration 7 RMS(Cart)= 0.00028796 RMS(Int)= 0.00775777 Iteration 8 RMS(Cart)= 0.00016548 RMS(Int)= 0.00782666 Iteration 9 RMS(Cart)= 0.00009510 RMS(Int)= 0.00786646 Iteration 10 RMS(Cart)= 0.00005465 RMS(Int)= 0.00788940 Iteration 11 RMS(Cart)= 0.00003141 RMS(Int)= 0.00790261 Iteration 12 RMS(Cart)= 0.00001805 RMS(Int)= 0.00791020 Iteration 13 RMS(Cart)= 0.00001037 RMS(Int)= 0.00791457 Iteration 14 RMS(Cart)= 0.00000596 RMS(Int)= 0.00791708 Iteration 15 RMS(Cart)= 0.00000343 RMS(Int)= 0.00791853 Iteration 16 RMS(Cart)= 0.00000197 RMS(Int)= 0.00791936 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00791983 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00792011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.808322 -1.613715 2.026860 2 6 0 -0.263056 -0.542712 1.862644 3 6 0 1.117970 -0.310546 2.411216 4 6 0 2.053710 0.465280 1.724470 5 6 0 3.336558 0.593440 2.236796 6 6 0 3.702656 -0.012793 3.429801 7 6 0 2.760285 -0.776590 4.114636 8 6 0 1.480628 -0.938950 3.604360 9 1 0 0.752364 -1.555136 4.115574 10 1 0 3.037840 -1.252040 5.047570 11 1 0 4.704575 0.106875 3.819278 12 35 0 4.628989 1.633449 1.273215 13 1 0 1.795437 0.955477 0.796012 14 6 0 -0.952964 0.597352 1.146236 15 1 0 -1.969535 0.301498 0.895028 16 1 0 -0.964382 1.493687 1.771705 17 1 0 -0.419350 0.855424 0.227286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212985 0.000000 3 C 2.357240 1.504016 0.000000 4 C 3.550337 2.530325 1.396115 0.000000 5 C 4.700600 3.793159 2.402030 1.387300 0.000000 6 C 4.987997 4.296936 2.794060 2.419862 1.387374 7 C 4.218358 3.777136 2.411646 2.784670 2.394860 8 C 2.860613 2.496199 1.396426 2.415424 2.768199 9 H 2.608045 2.670538 2.141847 3.390128 3.850227 10 H 4.903923 4.641424 3.394507 3.867906 3.375719 11 H 6.046918 5.378450 3.875643 3.397610 2.147664 12 Br 6.377806 5.386577 4.171501 2.863619 1.918459 13 H 3.859443 2.760374 2.161170 1.081217 2.140557 14 C 2.384374 1.512930 2.590988 3.064618 4.425984 15 H 2.509482 2.135659 3.493724 4.111119 5.480894 16 H 3.121764 2.155702 2.828501 3.188845 4.418692 17 H 3.080003 2.157222 2.914170 2.917156 4.267741 6 7 8 9 10 6 C 0.000000 7 C 1.392999 0.000000 8 C 2.413637 1.387179 0.000000 9 H 3.399018 2.153574 1.082309 0.000000 10 H 2.143569 1.083262 2.146110 2.486741 0.000000 11 H 1.081598 2.155924 3.396140 4.297678 2.476562 12 Br 2.866893 4.168215 4.686540 5.768388 5.010346 13 H 3.392915 3.865779 3.402172 4.290766 4.948984 14 C 5.221278 4.948468 3.784834 4.044542 5.879385 15 H 6.220739 5.822315 4.558817 4.607357 6.688115 16 H 5.176872 4.951427 3.905691 4.211444 5.855603 17 H 5.291581 5.280629 4.270167 4.722552 6.295134 11 12 13 14 15 11 H 0.000000 12 Br 2.969609 0.000000 13 H 4.280577 2.952353 0.000000 14 C 6.276421 5.678717 2.793675 0.000000 15 H 7.289229 6.742229 3.822631 1.088142 0.000000 16 H 6.184890 5.617280 2.976281 1.093050 1.788914 17 H 6.302169 5.213926 2.288830 1.093533 1.776454 16 17 16 H 0.000000 17 H 1.757746 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9291135 0.4727247 0.3888303 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.0788219977 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.022681 0.027851 0.025336 Rot= 0.999993 -0.003020 -0.001062 -0.002093 Ang= -0.44 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) = -2958.54735726 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000852498 0.000586553 0.001255179 2 6 -0.000128406 0.000636928 0.001539541 3 6 -0.000164803 -0.001933670 -0.001812402 4 6 -0.000032316 0.001857144 0.001396346 5 6 -0.000036148 0.000151977 0.000017226 6 6 -0.000187092 0.000091444 0.000042608 7 6 0.000111780 0.000131584 -0.000112824 8 6 0.000552164 -0.000889606 -0.000329633 9 1 -0.000065678 0.000049671 -0.000204326 10 1 0.000017897 0.000032099 0.000007393 11 1 0.000028216 -0.000034120 -0.000030813 12 35 0.000036890 0.000021632 0.000027536 13 1 0.000076346 -0.000145403 0.000018540 14 6 0.000749396 -0.000405742 -0.001774644 15 1 0.000130708 -0.000051886 0.000032604 16 1 0.000040708 -0.000294360 0.000089863 17 1 -0.000277166 0.000195755 -0.000162196 ------------------------------------------------------------------- Cartesian Forces: Max 0.001933670 RMS 0.000677710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002188206 RMS 0.000468142 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00065 0.01257 0.01746 0.01963 0.02117 Eigenvalues --- 0.02251 0.02362 0.02568 0.02661 0.02896 Eigenvalues --- 0.03084 0.05860 0.06435 0.12356 0.13306 Eigenvalues --- 0.13646 0.14348 0.15313 0.15510 0.15873 Eigenvalues --- 0.17057 0.18019 0.20384 0.21656 0.21984 Eigenvalues --- 0.22886 0.23246 0.24340 0.30531 0.31860 Eigenvalues --- 0.32584 0.34146 0.34631 0.35568 0.35761 Eigenvalues --- 0.35900 0.36175 0.36260 0.42629 0.43884 Eigenvalues --- 0.47114 0.48371 0.48809 0.912451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.63330344D-04 EMin= 6.54687053D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03714208 RMS(Int)= 0.00084202 Iteration 2 RMS(Cart)= 0.00107479 RMS(Int)= 0.00007737 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00007736 Iteration 1 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000364 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000522 Iteration 4 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000565 Iteration 5 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29221 0.00004 0.00000 0.00033 0.00033 2.29254 R2 2.84218 -0.00015 0.00000 -0.00195 -0.00195 2.84023 R3 2.85902 0.00015 0.00000 0.00163 0.00163 2.86065 R4 2.63827 0.00044 0.00000 0.00125 0.00126 2.63953 R5 2.63886 0.00005 0.00000 0.00099 0.00100 2.63986 R6 2.62162 -0.00008 0.00000 -0.00030 -0.00030 2.62131 R7 2.04320 -0.00010 0.00000 -0.00038 -0.00038 2.04282 R8 2.62176 -0.00019 0.00000 -0.00067 -0.00068 2.62108 R9 3.62536 0.00002 0.00000 0.00053 0.00053 3.62589 R10 2.63239 -0.00016 0.00000 -0.00001 -0.00002 2.63237 R11 2.04392 0.00001 0.00000 0.00002 0.00002 2.04395 R12 2.62139 0.00007 0.00000 -0.00044 -0.00044 2.62095 R13 2.04707 -0.00000 0.00000 -0.00002 -0.00002 2.04705 R14 2.04527 -0.00008 0.00000 -0.00025 -0.00025 2.04502 R15 2.05629 -0.00012 0.00000 -0.00021 -0.00021 2.05608 R16 2.06557 -0.00019 0.00000 -0.00091 -0.00091 2.06465 R17 2.06648 0.00005 0.00000 0.00009 0.00009 2.06656 A1 2.09403 0.00018 0.00000 0.00069 0.00032 2.09434 A2 2.12288 -0.00038 0.00000 -0.00276 -0.00313 2.11975 A3 2.06588 0.00020 0.00000 0.00339 0.00302 2.06891 A4 2.11976 0.00080 0.00000 0.00234 0.00220 2.12196 A5 2.07219 -0.00034 0.00000 -0.00096 -0.00109 2.07110 A6 2.09012 -0.00044 0.00000 -0.00263 -0.00272 2.08740 A7 2.08227 0.00026 0.00000 0.00138 0.00139 2.08366 A8 2.11092 -0.00012 0.00000 -0.00044 -0.00045 2.11047 A9 2.08993 -0.00015 0.00000 -0.00090 -0.00090 2.08902 A10 2.11906 -0.00006 0.00000 0.00011 0.00010 2.11916 A11 2.08008 0.00010 0.00000 -0.00006 -0.00006 2.08003 A12 2.08405 -0.00004 0.00000 -0.00005 -0.00005 2.08400 A13 2.07582 0.00001 0.00000 -0.00024 -0.00026 2.07556 A14 2.10103 -0.00002 0.00000 0.00030 0.00030 2.10134 A15 2.10633 0.00001 0.00000 -0.00006 -0.00005 2.10628 A16 2.10296 0.00009 0.00000 -0.00010 -0.00011 2.10285 A17 2.08372 -0.00007 0.00000 -0.00017 -0.00017 2.08354 A18 2.09647 -0.00002 0.00000 0.00027 0.00027 2.09674 A19 2.09579 0.00013 0.00000 0.00145 0.00146 2.09725 A20 2.07719 -0.00027 0.00000 -0.00273 -0.00274 2.07445 A21 2.11018 0.00014 0.00000 0.00130 0.00129 2.11148 A22 1.90758 -0.00019 0.00000 -0.00379 -0.00380 1.90378 A23 1.93022 -0.00041 0.00000 0.00627 0.00626 1.93648 A24 1.93183 0.00065 0.00000 -0.00222 -0.00223 1.92960 A25 1.92336 0.00013 0.00000 0.00045 0.00045 1.92381 A26 1.90291 -0.00018 0.00000 -0.00420 -0.00421 1.89869 A27 1.86757 0.00001 0.00000 0.00350 0.00350 1.87107 D1 2.51327 0.00201 0.00000 0.00000 -0.00000 2.51327 D2 -0.57744 0.00146 0.00000 0.02861 0.02862 -0.54882 D3 -0.65792 0.00219 0.00000 0.04974 0.04978 -0.60814 D4 2.53455 0.00163 0.00000 0.07835 0.07841 2.61296 D5 0.06161 0.00019 0.00000 0.06763 0.06760 0.12921 D6 2.18205 -0.00003 0.00000 0.06971 0.06968 2.25173 D7 -2.03446 0.00013 0.00000 0.07663 0.07659 -1.95787 D8 -3.04987 -0.00000 0.00000 0.01695 0.01700 -3.03287 D9 -0.92942 -0.00022 0.00000 0.01904 0.01907 -0.91036 D10 1.13725 -0.00006 0.00000 0.02595 0.02598 1.16323 D11 -3.08362 -0.00046 0.00000 0.01318 0.01319 -3.07043 D12 0.04490 -0.00044 0.00000 0.01703 0.01703 0.06193 D13 0.00658 0.00010 0.00000 -0.01567 -0.01565 -0.00907 D14 3.13510 0.00013 0.00000 -0.01182 -0.01180 3.12329 D15 3.10786 0.00045 0.00000 -0.01355 -0.01350 3.09436 D16 -0.02682 0.00042 0.00000 -0.01656 -0.01652 -0.04333 D17 0.01626 -0.00013 0.00000 0.01442 0.01440 0.03066 D18 -3.11841 -0.00017 0.00000 0.01141 0.01138 -3.10703 D19 -0.02092 -0.00002 0.00000 0.00750 0.00751 -0.01342 D20 3.12176 -0.00000 0.00000 0.00503 0.00504 3.12680 D21 3.13358 -0.00005 0.00000 0.00369 0.00371 3.13729 D22 -0.00692 -0.00003 0.00000 0.00123 0.00124 -0.00569 D23 0.01208 -0.00002 0.00000 0.00208 0.00208 0.01415 D24 -3.13018 -0.00002 0.00000 -0.00142 -0.00142 -3.13160 D25 -3.13061 -0.00005 0.00000 0.00454 0.00455 -3.12606 D26 0.01032 -0.00004 0.00000 0.00105 0.00106 0.01138 D27 0.01122 -0.00001 0.00000 -0.00347 -0.00347 0.00774 D28 -3.14006 0.00006 0.00000 -0.00458 -0.00458 3.13855 D29 -3.12971 -0.00001 0.00000 0.00003 0.00003 -3.12968 D30 0.00219 0.00005 0.00000 -0.00107 -0.00107 0.00112 D31 -0.02532 0.00008 0.00000 -0.00480 -0.00480 -0.03012 D32 3.10922 0.00012 0.00000 -0.00174 -0.00173 3.10749 D33 3.12603 0.00001 0.00000 -0.00368 -0.00369 3.12235 D34 -0.02261 0.00005 0.00000 -0.00063 -0.00062 -0.02323 Item Value Threshold Converged? Maximum Force 0.001280 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.149799 0.001800 NO RMS Displacement 0.037079 0.001200 NO Predicted change in Energy=-1.357387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.818617 -1.595164 2.060940 2 6 0 -0.275441 -0.523210 1.894718 3 6 0 1.106409 -0.288851 2.437428 4 6 0 2.040600 0.488435 1.748873 5 6 0 3.329303 0.605371 2.248601 6 6 0 3.707355 -0.020625 3.427165 7 6 0 2.771463 -0.795187 4.108769 8 6 0 1.485555 -0.944776 3.611092 9 1 0 0.761550 -1.569794 4.117334 10 1 0 3.059596 -1.289719 5.028468 11 1 0 4.714230 0.089265 3.806648 12 35 0 4.614611 1.654632 1.284966 13 1 0 1.775014 0.991573 0.829684 14 6 0 -0.948145 0.591947 1.123055 15 1 0 -1.972825 0.302109 0.899820 16 1 0 -0.934840 1.524326 1.692435 17 1 0 -0.422414 0.779667 0.182692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213160 0.000000 3 C 2.356676 1.502986 0.000000 4 C 3.551605 2.531549 1.396780 0.000000 5 C 4.699236 3.793825 2.403445 1.387140 0.000000 6 C 4.982988 4.296935 2.795790 2.419480 1.387015 7 C 4.209779 3.776190 2.412915 2.784054 2.394363 8 C 2.852224 2.494948 1.396953 2.414546 2.767445 9 H 2.593516 2.666592 2.140521 3.388494 3.849268 10 H 4.892858 4.640086 3.395610 3.867290 3.375170 11 H 6.041290 5.378421 3.877383 3.397362 2.147533 12 Br 6.378344 5.387707 4.172861 2.863696 1.918738 13 H 3.864470 2.762830 2.161333 1.081014 2.139694 14 C 2.383246 1.513793 2.593179 3.055317 4.423076 15 H 2.506002 2.133562 3.492156 4.106481 5.479392 16 H 3.143330 2.160585 2.830075 3.151111 4.397353 17 H 3.053624 2.156414 2.926238 2.933288 4.286460 6 7 8 9 10 6 C 0.000000 7 C 1.392990 0.000000 8 C 2.413355 1.386946 0.000000 9 H 3.399121 2.154029 1.082179 0.000000 10 H 2.143446 1.083250 2.146054 2.487896 0.000000 11 H 1.081609 2.155893 3.395854 4.297986 2.476339 12 Br 2.866813 4.168053 4.686019 5.767609 5.010098 13 H 3.391961 3.864948 3.401392 4.289098 4.948155 14 C 5.230474 4.967305 3.804569 4.069631 5.903805 15 H 6.225438 5.831782 4.567944 4.618791 6.701113 16 H 5.190967 4.995547 3.954240 4.281525 5.916374 17 H 5.312445 5.300481 4.285788 4.733197 6.315719 11 12 13 14 15 11 H 0.000000 12 Br 2.969709 0.000000 13 H 4.279656 2.951311 0.000000 14 C 6.286243 5.665666 2.767917 0.000000 15 H 7.294631 6.735871 3.811375 1.088029 0.000000 16 H 6.200103 5.565915 2.893350 1.092567 1.788705 17 H 6.324146 5.229932 2.300477 1.093579 1.773727 16 17 16 H 0.000000 17 H 1.759665 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9246997 0.4739444 0.3885329 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1369721408 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.020494 0.028278 0.026918 Rot= 0.999997 -0.002096 -0.001188 -0.000861 Ang= -0.29 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 Symmetry not 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) = -2958.54749049 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001484121 0.001202627 0.003055749 2 6 0.001495841 -0.000322770 -0.003691495 3 6 0.001083636 -0.003338890 -0.001060520 4 6 -0.001066861 0.002533604 0.001673529 5 6 0.000041553 0.000085236 -0.000175521 6 6 -0.000054339 -0.000066204 0.000136054 7 6 0.000041413 0.000001833 -0.000071264 8 6 0.000017402 0.000037945 0.000031952 9 1 -0.000022593 0.000006430 0.000007960 10 1 0.000007620 0.000003203 0.000002483 11 1 0.000017382 0.000006015 -0.000020081 12 35 -0.000036895 -0.000029343 0.000054636 13 1 -0.000007692 0.000023163 -0.000024407 14 6 -0.000101929 -0.000176799 0.000084477 15 1 -0.000015509 0.000037828 0.000007035 16 1 0.000018203 0.000015746 -0.000009524 17 1 0.000066889 -0.000019626 -0.000001062 ------------------------------------------------------------------- Cartesian Forces: Max 0.003691495 RMS 0.001018454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003061554 RMS 0.000532421 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-04 DEPred=-1.36D-04 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 9.0571D-01 5.0244D-01 Trust test= 9.82D-01 RLast= 1.67D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.01253 0.01750 0.01972 0.02119 Eigenvalues --- 0.02253 0.02367 0.02568 0.02664 0.02905 Eigenvalues --- 0.03067 0.05852 0.06461 0.12355 0.13302 Eigenvalues --- 0.13692 0.14353 0.15293 0.15515 0.15873 Eigenvalues --- 0.17045 0.18028 0.20390 0.21666 0.21989 Eigenvalues --- 0.22871 0.23248 0.24343 0.30526 0.31838 Eigenvalues --- 0.32595 0.34142 0.34631 0.35570 0.35762 Eigenvalues --- 0.35906 0.36176 0.36260 0.42633 0.43889 Eigenvalues --- 0.47111 0.48395 0.48812 0.912451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17829029D-06 EMin= 6.60406112D-04 Quartic linear search produced a step of 0.00836. Iteration 1 RMS(Cart)= 0.00481728 RMS(Int)= 0.00002663 Iteration 2 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29254 0.00002 0.00000 0.00004 0.00004 2.29258 R2 2.84023 0.00010 -0.00002 0.00026 0.00024 2.84047 R3 2.86065 -0.00013 0.00001 -0.00038 -0.00037 2.86029 R4 2.63953 -0.00008 0.00001 -0.00015 -0.00014 2.63939 R5 2.63986 -0.00001 0.00001 -0.00004 -0.00003 2.63983 R6 2.62131 -0.00001 -0.00000 -0.00004 -0.00004 2.62127 R7 2.04282 0.00003 -0.00000 0.00009 0.00008 2.04290 R8 2.62108 0.00009 -0.00001 0.00020 0.00019 2.62127 R9 3.62589 -0.00007 0.00000 -0.00037 -0.00037 3.62552 R10 2.63237 -0.00005 -0.00000 -0.00016 -0.00016 2.63221 R11 2.04395 0.00001 0.00000 0.00003 0.00003 2.04397 R12 2.62095 0.00000 -0.00000 0.00003 0.00002 2.62097 R13 2.04705 0.00000 -0.00000 0.00000 0.00000 2.04705 R14 2.04502 0.00002 -0.00000 0.00005 0.00005 2.04507 R15 2.05608 0.00000 -0.00000 -0.00002 -0.00002 2.05605 R16 2.06465 0.00001 -0.00001 -0.00011 -0.00012 2.06453 R17 2.06656 0.00003 0.00000 0.00029 0.00029 2.06685 A1 2.09434 0.00005 0.00000 0.00020 0.00020 2.09454 A2 2.11975 -0.00007 -0.00003 -0.00027 -0.00030 2.11945 A3 2.06891 0.00004 0.00003 0.00006 0.00008 2.06899 A4 2.12196 0.00001 0.00002 -0.00001 0.00001 2.12197 A5 2.07110 0.00000 -0.00001 -0.00004 -0.00005 2.07105 A6 2.08740 0.00006 -0.00002 0.00005 0.00003 2.08743 A7 2.08366 0.00000 0.00001 0.00011 0.00012 2.08378 A8 2.11047 0.00000 -0.00000 -0.00011 -0.00011 2.11035 A9 2.08902 -0.00000 -0.00001 -0.00000 -0.00001 2.08901 A10 2.11916 -0.00004 0.00000 -0.00018 -0.00018 2.11898 A11 2.08003 0.00005 -0.00000 0.00025 0.00025 2.08028 A12 2.08400 -0.00001 -0.00000 -0.00007 -0.00007 2.08393 A13 2.07556 0.00002 -0.00000 0.00008 0.00008 2.07564 A14 2.10134 -0.00003 0.00000 -0.00022 -0.00021 2.10112 A15 2.10628 0.00002 -0.00000 0.00013 0.00013 2.10641 A16 2.10285 0.00001 -0.00000 0.00001 0.00001 2.10287 A17 2.08354 -0.00001 -0.00000 -0.00008 -0.00008 2.08346 A18 2.09674 0.00000 0.00000 0.00007 0.00007 2.09681 A19 2.09725 -0.00003 0.00001 -0.00005 -0.00004 2.09721 A20 2.07445 0.00000 -0.00002 -0.00005 -0.00007 2.07438 A21 2.11148 0.00003 0.00001 0.00010 0.00011 2.11159 A22 1.90378 0.00007 -0.00003 0.00045 0.00042 1.90419 A23 1.93648 0.00001 0.00005 0.00134 0.00139 1.93787 A24 1.92960 -0.00010 -0.00002 -0.00191 -0.00192 1.92768 A25 1.92381 -0.00002 0.00000 0.00059 0.00060 1.92440 A26 1.89869 0.00003 -0.00004 -0.00045 -0.00049 1.89820 A27 1.87107 0.00001 0.00003 -0.00007 -0.00004 1.87103 D1 2.51327 0.00306 -0.00000 0.00000 0.00000 2.51327 D2 -0.54882 0.00194 0.00024 0.00005 0.00029 -0.54853 D3 -0.60814 0.00166 0.00042 0.00096 0.00138 -0.60676 D4 2.61296 0.00054 0.00066 0.00101 0.00166 2.61462 D5 0.12921 -0.00071 0.00057 0.01151 0.01207 0.14128 D6 2.25173 -0.00068 0.00058 0.01340 0.01399 2.26571 D7 -1.95787 -0.00073 0.00064 0.01294 0.01358 -1.94429 D8 -3.03287 0.00072 0.00014 0.01054 0.01068 -3.02219 D9 -0.91036 0.00075 0.00016 0.01243 0.01259 -0.89776 D10 1.16323 0.00070 0.00022 0.01197 0.01219 1.17542 D11 -3.07043 -0.00059 0.00011 0.00061 0.00072 -3.06971 D12 0.06193 -0.00066 0.00014 0.00072 0.00086 0.06280 D13 -0.00907 0.00053 -0.00013 0.00056 0.00043 -0.00864 D14 3.12329 0.00046 -0.00010 0.00067 0.00057 3.12387 D15 3.09436 0.00055 -0.00011 -0.00099 -0.00110 3.09326 D16 -0.04333 0.00063 -0.00014 -0.00070 -0.00084 -0.04418 D17 0.03066 -0.00054 0.00012 -0.00094 -0.00082 0.02984 D18 -3.10703 -0.00046 0.00010 -0.00066 -0.00056 -3.10760 D19 -0.01342 -0.00021 0.00006 0.00002 0.00008 -0.01334 D20 3.12680 -0.00013 0.00004 0.00041 0.00046 3.12725 D21 3.13729 -0.00015 0.00003 -0.00009 -0.00006 3.13723 D22 -0.00569 -0.00007 0.00001 0.00031 0.00032 -0.00537 D23 0.01415 -0.00011 0.00002 -0.00022 -0.00021 0.01395 D24 -3.13160 0.00003 -0.00001 -0.00040 -0.00041 -3.13200 D25 -3.12606 -0.00019 0.00004 -0.00062 -0.00058 -3.12664 D26 0.01138 -0.00005 0.00001 -0.00079 -0.00079 0.01060 D27 0.00774 0.00010 -0.00003 -0.00015 -0.00018 0.00756 D28 3.13855 0.00018 -0.00004 0.00024 0.00020 3.13875 D29 -3.12968 -0.00004 0.00000 0.00002 0.00002 -3.12966 D30 0.00112 0.00004 -0.00001 0.00041 0.00040 0.00153 D31 -0.03012 0.00022 -0.00004 0.00074 0.00070 -0.02942 D32 3.10749 0.00014 -0.00001 0.00045 0.00043 3.10792 D33 3.12235 0.00015 -0.00003 0.00034 0.00031 3.12266 D34 -0.02323 0.00006 -0.00001 0.00005 0.00005 -0.02319 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.020526 0.001800 NO RMS Displacement 0.004818 0.001200 NO Predicted change in Energy=-6.527733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.818330 -1.595393 2.060107 2 6 0 -0.275520 -0.523075 1.894876 3 6 0 1.106221 -0.288321 2.438046 4 6 0 2.040057 0.489945 1.750264 5 6 0 3.328867 0.606627 2.249710 6 6 0 3.707281 -0.020878 3.427474 7 6 0 2.771723 -0.796288 4.108404 8 6 0 1.485575 -0.945184 3.611101 9 1 0 0.761567 -1.570539 4.116974 10 1 0 3.060225 -1.291743 5.027493 11 1 0 4.714377 0.088545 3.806546 12 35 0 4.613588 1.657773 1.287734 13 1 0 1.774008 0.994226 0.831784 14 6 0 -0.947999 0.591415 1.122432 15 1 0 -1.975902 0.306274 0.908213 16 1 0 -0.924500 1.527811 1.684724 17 1 0 -0.427834 0.768806 0.176807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213182 0.000000 3 C 2.356941 1.503114 0.000000 4 C 3.551762 2.531604 1.396708 0.000000 5 C 4.699371 3.793908 2.403447 1.387116 0.000000 6 C 4.982966 4.296949 2.795713 2.419424 1.387116 7 C 4.209819 3.776248 2.412887 2.783981 2.394436 8 C 2.852427 2.495008 1.396939 2.414489 2.767531 9 H 2.593722 2.666543 2.140484 3.388429 3.849384 10 H 4.892931 4.640187 3.395619 3.867219 3.375213 11 H 6.041237 5.378442 3.877320 3.397264 2.147507 12 Br 6.378510 5.387773 4.172784 2.863707 1.918544 13 H 3.864599 2.762777 2.161237 1.081059 2.139704 14 C 2.382893 1.513600 2.593183 3.054988 4.422960 15 H 2.506625 2.133687 3.491907 4.107397 5.480000 16 H 3.147474 2.161359 2.826598 3.141665 4.388498 17 H 3.047744 2.154974 2.929854 2.940071 4.293720 6 7 8 9 10 6 C 0.000000 7 C 1.392908 0.000000 8 C 2.413304 1.386959 0.000000 9 H 3.399131 2.154128 1.082204 0.000000 10 H 2.143324 1.083252 2.146110 2.488092 0.000000 11 H 1.081624 2.155911 3.395873 4.298097 2.476314 12 Br 2.866662 4.167860 4.685923 5.767553 5.009828 13 H 3.391989 3.864921 3.401340 4.289002 4.948130 14 C 5.230656 4.967704 3.804852 4.069883 5.904376 15 H 6.225133 5.830678 4.566572 4.616526 6.699605 16 H 5.185462 4.993768 3.954124 4.284675 5.916251 17 H 5.318798 5.305105 4.288738 4.734145 6.319935 11 12 13 14 15 11 H 0.000000 12 Br 2.969351 0.000000 13 H 4.279630 2.951508 0.000000 14 C 6.286482 5.665307 2.766959 0.000000 15 H 7.294352 6.737356 3.813259 1.088016 0.000000 16 H 6.194396 5.553819 2.879960 1.092503 1.789014 17 H 6.330884 5.238354 2.308228 1.093731 1.773529 16 17 16 H 0.000000 17 H 1.759711 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9247718 0.4739750 0.3885269 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1495369467 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000447 0.002920 0.000403 Rot= 1.000000 -0.000405 0.000099 -0.000254 Ang= -0.06 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 Symmetry not 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) = -2958.54749109 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001434504 0.001213754 0.003106991 2 6 0.001500706 -0.000383010 -0.003644504 3 6 0.000993761 -0.003418824 -0.001014836 4 6 -0.001068139 0.002590567 0.001579082 5 6 0.000011433 0.000032937 -0.000054392 6 6 -0.000007893 -0.000027045 0.000036897 7 6 0.000008875 0.000011925 -0.000013586 8 6 0.000010768 0.000001109 0.000009211 9 1 0.000002390 -0.000000192 -0.000000127 10 1 -0.000001269 -0.000002767 0.000001906 11 1 0.000002002 0.000004783 -0.000003312 12 35 -0.000008740 -0.000007592 0.000012295 13 1 -0.000005693 0.000011251 -0.000019649 14 6 0.000002898 -0.000035530 -0.000008039 15 1 -0.000009050 0.000014452 0.000005852 16 1 -0.000012325 -0.000002741 0.000005720 17 1 0.000014781 -0.000003076 0.000000491 ------------------------------------------------------------------- Cartesian Forces: Max 0.003644504 RMS 0.001018715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072308 RMS 0.000533221 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.99D-07 DEPred=-6.53D-07 R= 9.17D-01 Trust test= 9.17D-01 RLast= 3.11D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00083 0.01231 0.01745 0.01972 0.02119 Eigenvalues --- 0.02252 0.02365 0.02545 0.02664 0.02910 Eigenvalues --- 0.03035 0.05802 0.06477 0.12361 0.13201 Eigenvalues --- 0.13571 0.14243 0.15365 0.15477 0.15874 Eigenvalues --- 0.17218 0.17863 0.20394 0.21592 0.21806 Eigenvalues --- 0.22760 0.23251 0.24269 0.29718 0.31770 Eigenvalues --- 0.32311 0.34134 0.34616 0.35497 0.35734 Eigenvalues --- 0.35825 0.36199 0.36273 0.42646 0.43874 Eigenvalues --- 0.47085 0.48048 0.48787 0.912731000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.44473741D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86637 0.13363 Iteration 1 RMS(Cart)= 0.00070746 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29258 -0.00001 -0.00001 -0.00000 -0.00001 2.29258 R2 2.84047 0.00001 -0.00003 0.00008 0.00004 2.84052 R3 2.86029 -0.00002 0.00005 -0.00013 -0.00008 2.86020 R4 2.63939 -0.00004 0.00002 -0.00004 -0.00003 2.63937 R5 2.63983 -0.00001 0.00000 -0.00002 -0.00001 2.63982 R6 2.62127 -0.00000 0.00001 -0.00002 -0.00001 2.62126 R7 2.04290 0.00002 -0.00001 0.00007 0.00006 2.04297 R8 2.62127 0.00005 -0.00003 0.00011 0.00009 2.62135 R9 3.62552 -0.00002 0.00005 -0.00016 -0.00011 3.62541 R10 2.63221 0.00001 0.00002 -0.00006 -0.00004 2.63217 R11 2.04397 0.00000 -0.00000 0.00001 0.00001 2.04398 R12 2.62097 -0.00000 -0.00000 0.00001 0.00001 2.62098 R13 2.04705 0.00000 -0.00000 0.00001 0.00001 2.04706 R14 2.04507 -0.00000 -0.00001 0.00001 0.00000 2.04507 R15 2.05605 0.00000 0.00000 -0.00000 0.00000 2.05606 R16 2.06453 0.00000 0.00002 0.00001 0.00003 2.06456 R17 2.06685 0.00001 -0.00004 0.00004 -0.00000 2.06685 A1 2.09454 -0.00001 -0.00003 0.00007 0.00005 2.09459 A2 2.11945 0.00002 0.00004 -0.00011 -0.00007 2.11938 A3 2.06899 0.00001 -0.00001 0.00003 0.00002 2.06901 A4 2.12197 -0.00005 -0.00000 -0.00022 -0.00022 2.12175 A5 2.07105 0.00005 0.00001 0.00022 0.00023 2.07127 A6 2.08743 0.00008 -0.00000 -0.00000 -0.00001 2.08742 A7 2.08378 -0.00003 -0.00002 0.00009 0.00007 2.08385 A8 2.11035 0.00001 0.00001 -0.00004 -0.00003 2.11033 A9 2.08901 0.00001 0.00000 -0.00005 -0.00004 2.08897 A10 2.11898 -0.00002 0.00002 -0.00011 -0.00008 2.11890 A11 2.08028 0.00002 -0.00003 0.00012 0.00009 2.08037 A12 2.08393 0.00000 0.00001 -0.00002 -0.00001 2.08392 A13 2.07564 0.00002 -0.00001 0.00003 0.00002 2.07566 A14 2.10112 -0.00001 0.00003 -0.00009 -0.00006 2.10106 A15 2.10641 -0.00000 -0.00002 0.00006 0.00005 2.10646 A16 2.10287 0.00000 -0.00000 0.00003 0.00003 2.10289 A17 2.08346 0.00000 0.00001 -0.00000 0.00001 2.08347 A18 2.09681 -0.00000 -0.00001 -0.00003 -0.00004 2.09677 A19 2.09721 -0.00004 0.00001 -0.00003 -0.00002 2.09719 A20 2.07438 0.00002 0.00001 0.00000 0.00001 2.07439 A21 2.11159 0.00002 -0.00001 0.00002 0.00001 2.11160 A22 1.90419 0.00002 -0.00006 0.00022 0.00016 1.90435 A23 1.93787 -0.00000 -0.00019 0.00001 -0.00018 1.93769 A24 1.92768 -0.00002 0.00026 -0.00023 0.00003 1.92770 A25 1.92440 -0.00002 -0.00008 -0.00013 -0.00021 1.92419 A26 1.89820 0.00001 0.00007 0.00016 0.00022 1.89843 A27 1.87103 0.00001 0.00001 -0.00002 -0.00002 1.87101 D1 2.51327 0.00307 -0.00000 0.00000 0.00000 2.51327 D2 -0.54853 0.00195 -0.00004 0.00011 0.00007 -0.54846 D3 -0.60676 0.00166 -0.00018 0.00030 0.00011 -0.60665 D4 2.61462 0.00054 -0.00022 0.00040 0.00018 2.61480 D5 0.14128 -0.00071 -0.00161 0.00017 -0.00145 0.13984 D6 2.26571 -0.00072 -0.00187 0.00015 -0.00172 2.26399 D7 -1.94429 -0.00072 -0.00182 -0.00002 -0.00184 -1.94613 D8 -3.02219 0.00072 -0.00143 -0.00013 -0.00156 -3.02375 D9 -0.89776 0.00071 -0.00168 -0.00015 -0.00183 -0.89959 D10 1.17542 0.00071 -0.00163 -0.00032 -0.00195 1.17347 D11 -3.06971 -0.00061 -0.00010 0.00023 0.00013 -3.06958 D12 0.06280 -0.00067 -0.00012 0.00017 0.00005 0.06285 D13 -0.00864 0.00052 -0.00006 0.00013 0.00008 -0.00857 D14 3.12387 0.00046 -0.00008 0.00007 -0.00001 3.12386 D15 3.09326 0.00057 0.00015 -0.00031 -0.00016 3.09309 D16 -0.04418 0.00065 0.00011 -0.00024 -0.00013 -0.04431 D17 0.02984 -0.00052 0.00011 -0.00020 -0.00009 0.02975 D18 -3.10760 -0.00045 0.00008 -0.00013 -0.00005 -3.10765 D19 -0.01334 -0.00021 -0.00001 -0.00003 -0.00004 -0.01337 D20 3.12725 -0.00014 -0.00006 0.00009 0.00003 3.12728 D21 3.13723 -0.00015 0.00001 0.00003 0.00004 3.13727 D22 -0.00537 -0.00007 -0.00004 0.00015 0.00011 -0.00526 D23 0.01395 -0.00011 0.00003 -0.00002 0.00001 0.01395 D24 -3.13200 0.00004 0.00005 -0.00003 0.00002 -3.13198 D25 -3.12664 -0.00018 0.00008 -0.00014 -0.00006 -3.12670 D26 0.01060 -0.00004 0.00010 -0.00015 -0.00004 0.01055 D27 0.00756 0.00011 0.00002 -0.00004 -0.00002 0.00754 D28 3.13875 0.00017 -0.00003 0.00004 0.00002 3.13876 D29 -3.12966 -0.00003 -0.00000 -0.00003 -0.00003 -3.12969 D30 0.00153 0.00003 -0.00005 0.00005 -0.00000 0.00153 D31 -0.02942 0.00021 -0.00009 0.00015 0.00006 -0.02936 D32 3.10792 0.00013 -0.00006 0.00008 0.00002 3.10795 D33 3.12266 0.00014 -0.00004 0.00006 0.00002 3.12268 D34 -0.02319 0.00006 -0.00001 -0.00000 -0.00001 -0.02319 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003090 0.001800 NO RMS Displacement 0.000707 0.001200 YES Predicted change in Energy=-4.910880D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.818605 -1.595239 2.060195 2 6 0 -0.275629 -0.523003 1.894995 3 6 0 1.106102 -0.288354 2.438299 4 6 0 2.039863 0.489833 1.750354 5 6 0 3.328777 0.606516 2.249515 6 6 0 3.707327 -0.020966 3.427302 7 6 0 2.771842 -0.796264 4.108414 8 6 0 1.485589 -0.945121 3.611356 9 1 0 0.761626 -1.570389 4.117406 10 1 0 3.060443 -1.291672 5.027503 11 1 0 4.714497 0.088463 3.806183 12 35 0 4.613373 1.657565 1.287387 13 1 0 1.773684 0.994046 0.831835 14 6 0 -0.947870 0.591412 1.122324 15 1 0 -1.975336 0.305843 0.906578 16 1 0 -0.925859 1.527379 1.685418 17 1 0 -0.426419 0.769951 0.177624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213179 0.000000 3 C 2.356992 1.503137 0.000000 4 C 3.551671 2.531455 1.396694 0.000000 5 C 4.699398 3.793842 2.403479 1.387110 0.000000 6 C 4.983109 4.296969 2.795710 2.419402 1.387161 7 C 4.210092 3.776370 2.412871 2.783933 2.394467 8 C 2.852730 2.495189 1.396931 2.414465 2.767585 9 H 2.594199 2.666838 2.140485 3.388413 3.849441 10 H 4.893269 4.640348 3.395596 3.867176 3.375253 11 H 6.041403 5.378465 3.877320 3.397233 2.147513 12 Br 6.378429 5.387617 4.172787 2.863720 1.918485 13 H 3.864354 2.762505 2.161236 1.081092 2.139699 14 C 2.382804 1.513555 2.593179 3.054716 4.422725 15 H 2.506586 2.133766 3.492063 4.107023 5.479735 16 H 3.146856 2.161200 2.827115 3.142647 4.389547 17 H 3.048279 2.154955 2.929041 2.938451 4.291962 6 7 8 9 10 6 C 0.000000 7 C 1.392886 0.000000 8 C 2.413308 1.386964 0.000000 9 H 3.399133 2.154140 1.082206 0.000000 10 H 2.143314 1.083256 2.146097 2.488075 0.000000 11 H 1.081627 2.155921 3.395894 4.298120 2.476346 12 Br 2.866640 4.167818 4.685919 5.767552 5.009796 13 H 3.392002 3.864906 3.401339 4.289005 4.948119 14 C 5.230563 4.967759 3.804989 4.070169 5.904489 15 H 6.225232 5.831131 4.567138 4.617427 6.700235 16 H 5.186323 4.994319 3.954438 4.284663 5.916687 17 H 5.317312 5.304056 4.288096 4.733976 6.319004 11 12 13 14 15 11 H 0.000000 12 Br 2.969283 0.000000 13 H 4.279627 2.951546 0.000000 14 C 6.286370 5.664923 2.766469 0.000000 15 H 7.294438 6.736710 3.812395 1.088018 0.000000 16 H 6.195300 5.555040 2.881072 1.092517 1.788894 17 H 6.329287 5.236309 2.306222 1.093730 1.773673 16 17 16 H 0.000000 17 H 1.759710 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9246141 0.4740053 0.3885388 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1548531085 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000444 -0.000234 0.000124 Rot= 1.000000 0.000032 -0.000028 0.000016 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) = -2958.54749113 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001426513 0.001197637 0.003123647 2 6 0.001494643 -0.000410351 -0.003634835 3 6 0.000978712 -0.003403584 -0.001032242 4 6 -0.001049253 0.002611661 0.001539672 5 6 0.000004298 0.000006661 -0.000004099 6 6 -0.000001319 -0.000002769 0.000002007 7 6 -0.000000841 0.000003849 0.000000588 8 6 -0.000002949 -0.000004137 0.000001564 9 1 0.000003529 -0.000001127 -0.000000123 10 1 -0.000000194 -0.000001149 -0.000000471 11 1 -0.000000394 0.000000613 0.000000034 12 35 -0.000001725 -0.000000471 0.000002049 13 1 0.000002871 0.000000883 0.000003106 14 6 0.000005554 -0.000000672 -0.000004174 15 1 0.000001303 -0.000000531 0.000000750 16 1 -0.000002265 0.000002579 0.000000936 17 1 -0.000005456 0.000000906 0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.003634835 RMS 0.001016927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003074807 RMS 0.000533537 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.37D-08 DEPred=-4.91D-08 R= 8.90D-01 Trust test= 8.90D-01 RLast= 4.30D-03 DXMaxT set to 5.39D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00084 0.01267 0.01749 0.01972 0.02120 Eigenvalues --- 0.02251 0.02367 0.02561 0.02663 0.02905 Eigenvalues --- 0.03069 0.05856 0.06433 0.12388 0.13102 Eigenvalues --- 0.13597 0.14467 0.15359 0.15547 0.15807 Eigenvalues --- 0.17161 0.18506 0.20505 0.21407 0.21812 Eigenvalues --- 0.22670 0.23250 0.24350 0.30936 0.31728 Eigenvalues --- 0.32265 0.34238 0.34611 0.35542 0.35747 Eigenvalues --- 0.35842 0.36221 0.36281 0.42725 0.43863 Eigenvalues --- 0.47036 0.47664 0.48789 0.913691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.48200135D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82333 0.16498 0.01169 Iteration 1 RMS(Cart)= 0.00009302 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29258 0.00001 0.00000 0.00001 0.00001 2.29258 R2 2.84052 -0.00000 -0.00001 0.00001 -0.00000 2.84051 R3 2.86020 0.00000 0.00002 -0.00002 0.00000 2.86021 R4 2.63937 -0.00002 0.00001 -0.00001 -0.00000 2.63937 R5 2.63982 -0.00001 0.00000 0.00001 0.00001 2.63983 R6 2.62126 0.00000 0.00000 0.00000 0.00000 2.62126 R7 2.04297 -0.00000 -0.00001 0.00001 -0.00001 2.04296 R8 2.62135 0.00002 -0.00002 0.00002 0.00000 2.62136 R9 3.62541 -0.00000 0.00002 -0.00004 -0.00001 3.62540 R10 2.63217 0.00002 0.00001 -0.00001 -0.00000 2.63217 R11 2.04398 -0.00000 -0.00000 0.00000 -0.00000 2.04398 R12 2.62098 -0.00000 -0.00000 -0.00000 -0.00000 2.62098 R13 2.04706 0.00000 -0.00000 0.00000 0.00000 2.04706 R14 2.04507 -0.00000 -0.00000 -0.00000 -0.00000 2.04507 R15 2.05606 -0.00000 -0.00000 -0.00000 -0.00000 2.05605 R16 2.06456 0.00000 -0.00000 0.00001 0.00001 2.06456 R17 2.06685 -0.00000 -0.00000 -0.00000 -0.00001 2.06684 A1 2.09459 -0.00003 -0.00001 -0.00004 -0.00005 2.09454 A2 2.11938 0.00004 0.00002 -0.00000 0.00001 2.11939 A3 2.06901 0.00002 -0.00000 0.00004 0.00004 2.06904 A4 2.12175 0.00001 0.00004 -0.00000 0.00004 2.12179 A5 2.07127 -0.00001 -0.00004 0.00001 -0.00003 2.07125 A6 2.08742 0.00007 0.00000 -0.00001 -0.00001 2.08741 A7 2.08385 -0.00004 -0.00001 0.00003 0.00001 2.08387 A8 2.11033 0.00002 0.00001 0.00000 0.00001 2.11034 A9 2.08897 0.00002 0.00001 -0.00003 -0.00002 2.08895 A10 2.11890 -0.00001 0.00002 -0.00003 -0.00001 2.11889 A11 2.08037 0.00000 -0.00002 0.00003 0.00001 2.08037 A12 2.08392 0.00000 0.00000 0.00000 0.00000 2.08393 A13 2.07566 0.00002 -0.00000 0.00001 0.00000 2.07566 A14 2.10106 -0.00001 0.00001 -0.00002 -0.00000 2.10106 A15 2.10646 -0.00001 -0.00001 0.00001 0.00000 2.10646 A16 2.10289 -0.00000 -0.00000 0.00001 0.00000 2.10290 A17 2.08347 0.00000 -0.00000 0.00000 0.00000 2.08347 A18 2.09677 -0.00000 0.00001 -0.00001 -0.00001 2.09677 A19 2.09719 -0.00004 0.00000 -0.00000 0.00000 2.09719 A20 2.07439 0.00002 -0.00000 0.00001 0.00001 2.07441 A21 2.11160 0.00002 -0.00000 -0.00001 -0.00001 2.11158 A22 1.90435 -0.00000 -0.00003 0.00000 -0.00003 1.90432 A23 1.93769 0.00000 0.00002 0.00001 0.00002 1.93772 A24 1.92770 0.00001 0.00002 0.00001 0.00003 1.92773 A25 1.92419 -0.00000 0.00003 -0.00004 -0.00001 1.92418 A26 1.89843 -0.00000 -0.00003 0.00001 -0.00002 1.89840 A27 1.87101 -0.00000 0.00000 0.00000 0.00001 1.87102 D1 2.51327 0.00307 -0.00000 0.00000 0.00000 2.51327 D2 -0.54846 0.00195 -0.00002 -0.00003 -0.00004 -0.54851 D3 -0.60665 0.00165 -0.00004 0.00000 -0.00003 -0.60668 D4 2.61480 0.00053 -0.00005 -0.00003 -0.00008 2.61472 D5 0.13984 -0.00072 0.00011 0.00002 0.00014 0.13997 D6 2.26399 -0.00072 0.00014 -0.00002 0.00012 2.26412 D7 -1.94613 -0.00072 0.00017 0.00000 0.00017 -1.94596 D8 -3.02375 0.00072 0.00015 0.00002 0.00017 -3.02358 D9 -0.89959 0.00072 0.00018 -0.00002 0.00016 -0.89944 D10 1.17347 0.00072 0.00020 0.00000 0.00020 1.17367 D11 -3.06958 -0.00061 -0.00003 -0.00001 -0.00005 -3.06962 D12 0.06285 -0.00067 -0.00002 -0.00000 -0.00002 0.06283 D13 -0.00857 0.00052 -0.00002 0.00002 -0.00000 -0.00857 D14 3.12386 0.00045 -0.00001 0.00003 0.00002 3.12388 D15 3.09309 0.00057 0.00004 0.00003 0.00007 3.09316 D16 -0.04431 0.00065 0.00003 0.00003 0.00007 -0.04424 D17 0.02975 -0.00052 0.00002 -0.00000 0.00002 0.02977 D18 -3.10765 -0.00045 0.00002 0.00000 0.00002 -3.10763 D19 -0.01337 -0.00021 0.00001 -0.00002 -0.00001 -0.01338 D20 3.12728 -0.00014 -0.00001 -0.00000 -0.00001 3.12727 D21 3.13727 -0.00015 -0.00001 -0.00003 -0.00003 3.13724 D22 -0.00526 -0.00008 -0.00002 -0.00001 -0.00004 -0.00529 D23 0.01395 -0.00011 0.00000 -0.00000 0.00000 0.01396 D24 -3.13198 0.00004 0.00000 -0.00000 0.00000 -3.13198 D25 -3.12670 -0.00018 0.00002 -0.00001 0.00000 -3.12670 D26 0.01055 -0.00004 0.00002 -0.00001 0.00000 0.01056 D27 0.00754 0.00011 0.00001 0.00001 0.00002 0.00756 D28 3.13876 0.00017 -0.00001 -0.00001 -0.00001 3.13875 D29 -3.12969 -0.00003 0.00001 0.00001 0.00002 -3.12967 D30 0.00153 0.00003 -0.00000 -0.00001 -0.00001 0.00151 D31 -0.02936 0.00021 -0.00002 -0.00001 -0.00003 -0.02939 D32 3.10795 0.00013 -0.00001 -0.00002 -0.00003 3.10792 D33 3.12268 0.00014 -0.00001 0.00001 0.00000 3.12268 D34 -0.02319 0.00007 0.00000 0.00000 0.00000 -0.02319 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-8.464811D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2132 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5031 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5136 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3967 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3969 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0811 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9185 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3929 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.387 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0937 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0111 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.4316 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.5453 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.5672 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.6752 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6004 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.396 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9129 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.6891 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4038 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1963 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3999 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9266 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3819 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.691 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.487 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3742 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1362 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.16 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.8539 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.9856 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.1114 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.0216 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.4493 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.2481 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.7719 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.2012 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = 0.0031 ! ! D2 D(1,2,3,8) -31.4245 -DE/DX = 0.002 ! ! D3 D(14,2,3,4) -34.7583 -DE/DX = 0.0017 ! ! D4 D(14,2,3,8) 149.8172 -DE/DX = 0.0005 ! ! D5 D(1,2,14,15) 8.012 -DE/DX = -0.0007 ! ! D6 D(1,2,14,16) 129.7172 -DE/DX = -0.0007 ! ! D7 D(1,2,14,17) -111.5049 -DE/DX = -0.0007 ! ! D8 D(3,2,14,15) -173.2481 -DE/DX = 0.0007 ! ! D9 D(3,2,14,16) -51.543 -DE/DX = 0.0007 ! ! D10 D(3,2,14,17) 67.235 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) -175.8738 -DE/DX = -0.0006 ! ! D12 D(2,3,4,13) 3.601 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.4907 -DE/DX = 0.0005 ! ! D14 D(8,3,4,13) 178.9841 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 177.2212 -DE/DX = 0.0006 ! ! D16 D(2,3,8,9) -2.5387 -DE/DX = 0.0006 ! ! D17 D(4,3,8,7) 1.7046 -DE/DX = -0.0005 ! ! D18 D(4,3,8,9) -178.0553 -DE/DX = -0.0004 ! ! D19 D(3,4,5,6) -0.7662 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.1801 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.7524 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -0.3012 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.7995 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4492 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.1467 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.6046 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.4322 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.838 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.3183 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0874 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.6824 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 178.0723 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.9164 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -1.3289 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01383350 RMS(Int)= 0.00898673 Iteration 2 RMS(Cart)= 0.00018577 RMS(Int)= 0.00898531 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00898531 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898531 Iteration 1 RMS(Cart)= 0.00795000 RMS(Int)= 0.00516039 Iteration 2 RMS(Cart)= 0.00456816 RMS(Int)= 0.00575660 Iteration 3 RMS(Cart)= 0.00262419 RMS(Int)= 0.00653935 Iteration 4 RMS(Cart)= 0.00150729 RMS(Int)= 0.00708750 Iteration 5 RMS(Cart)= 0.00086570 RMS(Int)= 0.00742719 Iteration 6 RMS(Cart)= 0.00049720 RMS(Int)= 0.00762929 Iteration 7 RMS(Cart)= 0.00028555 RMS(Int)= 0.00774748 Iteration 8 RMS(Cart)= 0.00016399 RMS(Int)= 0.00781601 Iteration 9 RMS(Cart)= 0.00009418 RMS(Int)= 0.00785559 Iteration 10 RMS(Cart)= 0.00005409 RMS(Int)= 0.00787838 Iteration 11 RMS(Cart)= 0.00003106 RMS(Int)= 0.00789150 Iteration 12 RMS(Cart)= 0.00001784 RMS(Int)= 0.00789903 Iteration 13 RMS(Cart)= 0.00001025 RMS(Int)= 0.00790337 Iteration 14 RMS(Cart)= 0.00000588 RMS(Int)= 0.00790586 Iteration 15 RMS(Cart)= 0.00000338 RMS(Int)= 0.00790728 Iteration 16 RMS(Cart)= 0.00000194 RMS(Int)= 0.00790811 Iteration 17 RMS(Cart)= 0.00000111 RMS(Int)= 0.00790858 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00790885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.860588 -1.563673 2.131503 2 6 0 -0.278754 -0.524494 1.899067 3 6 0 1.109925 -0.304983 2.430892 4 6 0 2.033327 0.495834 1.755464 5 6 0 3.321423 0.617521 2.255624 6 6 0 3.705447 -0.020423 3.426304 7 6 0 2.775467 -0.807927 4.101401 8 6 0 1.490315 -0.962074 3.603182 9 1 0 0.769275 -1.593186 4.106140 10 1 0 3.067023 -1.306860 5.017647 11 1 0 4.711488 0.093961 3.806720 12 35 0 4.595889 1.693360 1.307496 13 1 0 1.760797 1.011804 0.845366 14 6 0 -0.933929 0.586494 1.107005 15 1 0 -1.974671 0.327248 0.923709 16 1 0 -0.869471 1.538318 1.639677 17 1 0 -0.429558 0.719080 0.145491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213446 0.000000 3 C 2.357298 1.503148 0.000000 4 C 3.571795 2.531287 1.396489 0.000000 5 C 4.718287 3.793759 2.402594 1.387140 0.000000 6 C 4.990672 4.296557 2.794379 2.419548 1.387422 7 C 4.203873 3.776093 2.411967 2.784597 2.395175 8 C 2.838046 2.495013 1.396685 2.415454 2.768391 9 H 2.560569 2.666766 2.140553 3.389323 3.850337 10 H 4.880770 4.640244 3.394893 3.867825 3.375905 11 H 6.049970 5.378118 3.875993 3.397308 2.147626 12 Br 6.407838 5.388041 4.172210 2.863821 1.918499 13 H 3.893442 2.762294 2.161355 1.081099 2.140055 14 C 2.382897 1.513576 2.593212 3.038639 4.407755 15 H 2.505101 2.133757 3.490852 4.096862 5.468717 16 H 3.140752 2.161348 2.818118 3.086489 4.334842 17 H 3.056304 2.155052 2.939689 2.950874 4.304978 6 7 8 9 10 6 C 0.000000 7 C 1.393119 0.000000 8 C 2.413462 1.386938 0.000000 9 H 3.399539 2.154405 1.082206 0.000000 10 H 2.143567 1.083258 2.146066 2.488469 0.000000 11 H 1.081628 2.156019 3.395967 4.298507 2.476471 12 Br 2.866930 4.168486 4.686800 5.768602 5.010387 13 H 3.392403 3.865584 3.402191 4.289725 4.948774 14 C 5.222193 4.966934 3.808664 4.080039 5.906398 15 H 6.216719 5.826676 4.565967 4.620084 6.696964 16 H 5.152823 4.985030 3.959281 4.309901 5.916225 17 H 5.329997 5.315370 4.297420 4.740308 6.329962 11 12 13 14 15 11 H 0.000000 12 Br 2.969438 0.000000 13 H 4.280027 2.952258 0.000000 14 C 6.277084 5.643069 2.740600 0.000000 15 H 7.284977 6.722039 3.798483 1.088094 0.000000 16 H 6.158681 5.477640 2.797581 1.092641 1.789069 17 H 6.342376 5.249247 2.318010 1.093836 1.773846 16 17 16 H 0.000000 17 H 1.759905 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9357541 0.4739690 0.3875802 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2318882896 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.021022 0.030717 0.024760 Rot= 0.999993 -0.003068 -0.000970 -0.001888 Ang= -0.43 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) = -2958.54807268 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000673683 0.000595682 0.000841413 2 6 -0.000353477 0.000773353 0.001888244 3 6 -0.000112238 -0.001607800 -0.001659681 4 6 0.000012771 0.001508108 0.001250710 5 6 -0.000051679 0.000170891 0.000022187 6 6 -0.000171817 0.000089765 0.000061771 7 6 0.000106730 0.000122306 -0.000107124 8 6 0.000550562 -0.000856824 -0.000365980 9 1 -0.000063705 0.000062256 -0.000173758 10 1 0.000016791 0.000023691 0.000005124 11 1 0.000026908 -0.000031863 -0.000030902 12 35 0.000031869 0.000023811 0.000029049 13 1 0.000065686 -0.000150557 -0.000026176 14 6 0.000680432 -0.000603734 -0.001723443 15 1 0.000124741 -0.000051734 0.000053145 16 1 -0.000004003 -0.000281680 0.000099181 17 1 -0.000185889 0.000214328 -0.000163761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001888244 RMS 0.000631929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001283 RMS 0.000413197 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00084 0.01266 0.01748 0.01972 0.02120 Eigenvalues --- 0.02251 0.02367 0.02561 0.02663 0.02905 Eigenvalues --- 0.03071 0.05857 0.06433 0.12388 0.13100 Eigenvalues --- 0.13598 0.14467 0.15359 0.15546 0.15807 Eigenvalues --- 0.17162 0.18506 0.20519 0.21412 0.21809 Eigenvalues --- 0.22673 0.23248 0.24349 0.30953 0.31726 Eigenvalues --- 0.32263 0.34238 0.34610 0.35541 0.35747 Eigenvalues --- 0.35841 0.36220 0.36281 0.42725 0.43863 Eigenvalues --- 0.47036 0.47664 0.48790 0.913691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.44458668D-04 EMin= 8.36104061D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03168913 RMS(Int)= 0.00052575 Iteration 2 RMS(Cart)= 0.00075432 RMS(Int)= 0.00006958 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00006958 Iteration 1 RMS(Cart)= 0.00000557 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000459 Iteration 4 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000498 Iteration 5 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29308 -0.00003 0.00000 0.00034 0.00034 2.29342 R2 2.84054 -0.00007 0.00000 -0.00101 -0.00101 2.83953 R3 2.86024 0.00011 0.00000 0.00067 0.00067 2.86092 R4 2.63898 0.00038 0.00000 0.00088 0.00088 2.63987 R5 2.63935 0.00005 0.00000 0.00098 0.00099 2.64034 R6 2.62132 -0.00008 0.00000 -0.00026 -0.00026 2.62106 R7 2.04298 -0.00007 0.00000 -0.00020 -0.00020 2.04278 R8 2.62185 -0.00016 0.00000 -0.00023 -0.00024 2.62161 R9 3.62544 0.00002 0.00000 -0.00032 -0.00032 3.62511 R10 2.63261 -0.00014 0.00000 -0.00024 -0.00025 2.63236 R11 2.04398 0.00001 0.00000 0.00006 0.00006 2.04404 R12 2.62093 0.00007 0.00000 -0.00042 -0.00041 2.62052 R13 2.04706 -0.00000 0.00000 0.00000 0.00000 2.04706 R14 2.04507 -0.00007 0.00000 -0.00022 -0.00022 2.04486 R15 2.05620 -0.00012 0.00000 -0.00029 -0.00029 2.05591 R16 2.06479 -0.00020 0.00000 -0.00052 -0.00052 2.06427 R17 2.06705 0.00008 0.00000 -0.00001 -0.00001 2.06704 A1 2.09470 0.00025 0.00000 0.00026 -0.00008 2.09462 A2 2.11915 -0.00039 0.00000 -0.00286 -0.00320 2.11596 A3 2.06901 0.00015 0.00000 0.00373 0.00340 2.07241 A4 2.12175 0.00060 0.00000 0.00203 0.00192 2.12367 A5 2.07131 -0.00018 0.00000 -0.00054 -0.00065 2.07066 A6 2.08939 -0.00040 0.00000 -0.00244 -0.00252 2.08687 A7 2.08281 0.00025 0.00000 0.00168 0.00169 2.08449 A8 2.11082 -0.00012 0.00000 -0.00029 -0.00030 2.11053 A9 2.08950 -0.00013 0.00000 -0.00135 -0.00136 2.08814 A10 2.11874 -0.00006 0.00000 -0.00039 -0.00040 2.11834 A11 2.08045 0.00010 0.00000 0.00048 0.00048 2.08093 A12 2.08400 -0.00004 0.00000 -0.00009 -0.00009 2.08391 A13 2.07606 0.00001 0.00000 -0.00006 -0.00008 2.07598 A14 2.10086 -0.00001 0.00000 -0.00012 -0.00012 2.10074 A15 2.10627 0.00001 0.00000 0.00019 0.00019 2.10646 A16 2.10286 0.00009 0.00000 0.00005 0.00004 2.10290 A17 2.08354 -0.00007 0.00000 -0.00021 -0.00021 2.08333 A18 2.09676 -0.00002 0.00000 0.00016 0.00016 2.09692 A19 2.09623 0.00011 0.00000 0.00120 0.00121 2.09744 A20 2.07486 -0.00024 0.00000 -0.00241 -0.00242 2.07244 A21 2.11208 0.00013 0.00000 0.00123 0.00122 2.11330 A22 1.90424 -0.00018 0.00000 -0.00285 -0.00285 1.90139 A23 1.93774 -0.00036 0.00000 0.00451 0.00451 1.94225 A24 1.92770 0.00058 0.00000 -0.00105 -0.00106 1.92665 A25 1.92421 0.00010 0.00000 -0.00094 -0.00093 1.92327 A26 1.89847 -0.00012 0.00000 -0.00203 -0.00203 1.89643 A27 1.87103 -0.00001 0.00000 0.00230 0.00230 1.87333 D1 2.61799 0.00165 0.00000 0.00000 0.00000 2.61799 D2 -0.48190 0.00120 0.00000 0.02639 0.02640 -0.45550 D3 -0.55030 0.00200 0.00000 0.04749 0.04753 -0.50277 D4 2.63299 0.00155 0.00000 0.07388 0.07393 2.70692 D5 0.11545 0.00026 0.00000 0.04611 0.04608 0.16154 D6 2.23958 0.00004 0.00000 0.04595 0.04592 2.28550 D7 -1.97048 0.00018 0.00000 0.05101 0.05098 -1.91950 D8 -2.99905 -0.00010 0.00000 -0.00213 -0.00210 -3.00115 D9 -0.87492 -0.00033 0.00000 -0.00229 -0.00227 -0.87719 D10 1.19819 -0.00019 0.00000 0.00277 0.00280 1.20099 D11 -3.09032 -0.00042 0.00000 0.01156 0.01156 -3.07876 D12 0.03992 -0.00039 0.00000 0.01518 0.01518 0.05510 D13 0.00915 0.00004 0.00000 -0.01505 -0.01503 -0.00588 D14 3.13940 0.00007 0.00000 -0.01143 -0.01142 3.12798 D15 3.11270 0.00039 0.00000 -0.01263 -0.01260 3.10011 D16 -0.02219 0.00034 0.00000 -0.01576 -0.01573 -0.03792 D17 0.01202 -0.00007 0.00000 0.01315 0.01312 0.02514 D18 -3.12288 -0.00012 0.00000 0.01002 0.00999 -3.11288 D19 -0.02051 0.00001 0.00000 0.00767 0.00768 -0.01283 D20 3.12256 0.00002 0.00000 0.00568 0.00569 3.12824 D21 3.13229 -0.00003 0.00000 0.00409 0.00410 3.13639 D22 -0.00783 -0.00001 0.00000 0.00211 0.00211 -0.00571 D23 0.01036 -0.00002 0.00000 0.00176 0.00177 0.01213 D24 -3.13078 -0.00002 0.00000 -0.00177 -0.00177 -3.13255 D25 -3.13271 -0.00003 0.00000 0.00375 0.00376 -3.12895 D26 0.00933 -0.00004 0.00000 0.00022 0.00023 0.00956 D27 0.01124 -0.00002 0.00000 -0.00382 -0.00382 0.00742 D28 -3.13852 0.00004 0.00000 -0.00443 -0.00443 3.14023 D29 -3.13081 -0.00002 0.00000 -0.00027 -0.00027 -3.13108 D30 0.00262 0.00005 0.00000 -0.00089 -0.00089 0.00174 D31 -0.02237 0.00007 0.00000 -0.00366 -0.00366 -0.02603 D32 3.11238 0.00012 0.00000 -0.00048 -0.00047 3.11191 D33 3.12745 0.00000 0.00000 -0.00304 -0.00304 3.12441 D34 -0.02099 0.00005 0.00000 0.00014 0.00015 -0.02084 Item Value Threshold Converged? Maximum Force 0.001264 0.000450 NO RMS Force 0.000299 0.000300 YES Maximum Displacement 0.128104 0.001800 NO RMS Displacement 0.031638 0.001200 NO Predicted change in Energy=-1.245886D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.871992 -1.542416 2.165021 2 6 0 -0.291060 -0.503191 1.929611 3 6 0 1.099232 -0.283484 2.455600 4 6 0 2.022089 0.516723 1.777740 5 6 0 3.315852 0.627508 2.265271 6 6 0 3.710284 -0.028458 3.422304 7 6 0 2.785664 -0.824406 4.094582 8 6 0 1.494274 -0.965358 3.609368 9 1 0 0.776331 -1.602683 4.108663 10 1 0 3.086714 -1.340727 4.998038 11 1 0 4.721226 0.076085 3.792518 12 35 0 4.584480 1.710279 1.317552 13 1 0 1.743554 1.043960 0.876081 14 6 0 -0.929809 0.579597 1.086071 15 1 0 -1.972762 0.323054 0.912707 16 1 0 -0.857185 1.555285 1.571888 17 1 0 -0.423487 0.658232 0.119675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213626 0.000000 3 C 2.356920 1.502614 0.000000 4 C 3.572919 2.532578 1.396957 0.000000 5 C 4.717696 3.794860 2.404066 1.387004 0.000000 6 C 4.986991 4.297005 2.795916 2.419052 1.387296 7 C 4.197284 3.775780 2.413071 2.783780 2.394897 8 C 2.831669 2.494514 1.397208 2.414542 2.768025 9 H 2.549185 2.663921 2.139432 3.387772 3.849806 10 H 4.872168 4.639620 3.395857 3.867023 3.375569 11 H 6.045856 5.378568 3.877561 3.396885 2.147470 12 Br 6.408691 5.389337 4.173391 2.863947 1.918328 13 H 3.897665 2.764644 2.161513 1.080995 2.139019 14 C 2.381263 1.513932 2.595675 3.032501 4.406637 15 H 2.501992 2.131876 3.490782 4.092020 5.467317 16 H 3.154010 2.164668 2.826586 3.067769 4.330795 17 H 3.037672 2.154602 2.943136 2.958048 4.311285 6 7 8 9 10 6 C 0.000000 7 C 1.392987 0.000000 8 C 2.413188 1.386719 0.000000 9 H 3.399611 2.154840 1.082091 0.000000 10 H 2.143322 1.083260 2.145967 2.489474 0.000000 11 H 1.081662 2.156044 3.395787 4.298884 2.476341 12 Br 2.866601 4.168005 4.686238 5.767843 5.009783 13 H 3.391365 3.864652 3.401522 4.288336 4.947863 14 C 5.230504 4.982680 3.824930 4.099917 5.926516 15 H 6.222431 5.838118 4.577371 4.634664 6.712407 16 H 5.176296 5.029638 4.004288 4.367650 5.973251 17 H 5.335443 5.319469 4.300210 4.739549 6.333702 11 12 13 14 15 11 H 0.000000 12 Br 2.968964 0.000000 13 H 4.278892 2.951227 0.000000 14 C 6.285903 5.633774 2.721507 0.000000 15 H 7.291350 6.714590 3.785769 1.087943 0.000000 16 H 6.183679 5.449809 2.740336 1.092364 1.788134 17 H 6.347971 5.255610 2.327445 1.093832 1.772427 16 17 16 H 0.000000 17 H 1.761170 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9325750 0.4748748 0.3872746 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2756976389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.41D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019175 0.027014 0.025289 Rot= 0.999998 -0.001666 -0.001177 -0.000401 Ang= -0.24 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 Symmetry not 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) = -2958.54819520 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001261585 0.001301537 0.002525438 2 6 0.001300416 -0.000822111 -0.002854319 3 6 0.000845402 -0.002714230 -0.001059363 4 6 -0.000848348 0.002269460 0.001367383 5 6 -0.000041666 -0.000092910 0.000109496 6 6 0.000027457 0.000062892 -0.000054205 7 6 0.000004282 -0.000032694 -0.000000368 8 6 -0.000021868 0.000047784 -0.000025384 9 1 -0.000008025 -0.000003921 0.000006392 10 1 0.000003349 -0.000002057 -0.000004880 11 1 -0.000004463 -0.000009502 0.000008423 12 35 0.000022601 0.000030572 -0.000026724 13 1 -0.000031818 -0.000019881 -0.000013605 14 6 -0.000042639 0.000024051 0.000001188 15 1 -0.000023734 0.000008594 0.000000004 16 1 0.000014494 -0.000026540 0.000005708 17 1 0.000066147 -0.000021045 0.000014816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854319 RMS 0.000853700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002631514 RMS 0.000458192 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-04 DEPred=-1.25D-04 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 9.0571D-01 3.9057D-01 Trust test= 9.83D-01 RLast= 1.30D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01273 0.01750 0.01966 0.02119 Eigenvalues --- 0.02251 0.02366 0.02560 0.02662 0.02911 Eigenvalues --- 0.03051 0.05851 0.06445 0.12387 0.13095 Eigenvalues --- 0.13626 0.14469 0.15370 0.15561 0.15800 Eigenvalues --- 0.17174 0.18508 0.20504 0.21443 0.21812 Eigenvalues --- 0.22679 0.23251 0.24351 0.30936 0.31746 Eigenvalues --- 0.32263 0.34229 0.34611 0.35543 0.35748 Eigenvalues --- 0.35842 0.36222 0.36283 0.42735 0.43864 Eigenvalues --- 0.47036 0.47655 0.48789 0.913691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.83406684D-07 EMin= 8.46550743D-04 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00160560 RMS(Int)= 0.00000280 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29342 -0.00002 0.00000 -0.00009 -0.00009 2.29333 R2 2.83953 -0.00001 -0.00000 -0.00001 -0.00001 2.83952 R3 2.86092 -0.00003 0.00000 0.00004 0.00004 2.86096 R4 2.63987 -0.00000 0.00000 0.00002 0.00002 2.63989 R5 2.64034 -0.00005 0.00000 -0.00008 -0.00008 2.64026 R6 2.62106 0.00000 -0.00000 0.00000 0.00000 2.62106 R7 2.04278 0.00001 -0.00000 -0.00000 -0.00000 2.04278 R8 2.62161 -0.00004 -0.00000 -0.00017 -0.00017 2.62144 R9 3.62511 0.00005 -0.00000 0.00024 0.00024 3.62536 R10 2.63236 0.00003 -0.00000 0.00007 0.00007 2.63243 R11 2.04404 -0.00000 0.00000 -0.00001 -0.00001 2.04404 R12 2.62052 0.00002 -0.00000 0.00003 0.00003 2.62055 R13 2.04706 -0.00000 0.00000 -0.00001 -0.00001 2.04705 R14 2.04486 0.00001 -0.00000 0.00003 0.00003 2.04488 R15 2.05591 0.00002 -0.00000 0.00005 0.00005 2.05597 R16 2.06427 -0.00002 -0.00000 -0.00001 -0.00001 2.06426 R17 2.06704 0.00002 -0.00000 -0.00003 -0.00003 2.06702 A1 2.09462 0.00021 -0.00000 0.00087 0.00087 2.09549 A2 2.11596 -0.00001 -0.00000 -0.00008 -0.00008 2.11588 A3 2.07241 -0.00018 0.00000 -0.00079 -0.00079 2.07162 A4 2.12367 -0.00005 0.00000 -0.00003 -0.00003 2.12364 A5 2.07066 0.00004 -0.00000 -0.00001 -0.00001 2.07064 A6 2.08687 0.00007 -0.00000 0.00004 0.00004 2.08691 A7 2.08449 -0.00005 0.00000 -0.00010 -0.00010 2.08439 A8 2.11053 -0.00001 -0.00000 -0.00018 -0.00018 2.11035 A9 2.08814 0.00006 -0.00000 0.00028 0.00028 2.08842 A10 2.11834 0.00003 -0.00000 0.00015 0.00015 2.11849 A11 2.08093 -0.00003 0.00000 -0.00015 -0.00015 2.08078 A12 2.08391 0.00000 -0.00000 0.00001 0.00001 2.08392 A13 2.07598 -0.00000 -0.00000 -0.00007 -0.00007 2.07591 A14 2.10074 0.00002 -0.00000 0.00017 0.00017 2.10091 A15 2.10646 -0.00001 0.00000 -0.00009 -0.00009 2.10637 A16 2.10290 -0.00000 0.00000 0.00001 0.00001 2.10291 A17 2.08333 -0.00000 -0.00000 -0.00003 -0.00003 2.08330 A18 2.09692 0.00000 0.00000 0.00003 0.00003 2.09695 A19 2.09744 -0.00003 0.00000 -0.00001 -0.00001 2.09743 A20 2.07244 0.00002 -0.00000 0.00006 0.00006 2.07250 A21 2.11330 0.00002 0.00000 -0.00005 -0.00005 2.11325 A22 1.90139 0.00004 -0.00000 0.00049 0.00048 1.90187 A23 1.94225 -0.00003 0.00000 -0.00057 -0.00057 1.94168 A24 1.92665 -0.00009 -0.00000 -0.00027 -0.00027 1.92638 A25 1.92327 0.00001 -0.00000 -0.00008 -0.00009 1.92319 A26 1.89643 0.00004 -0.00000 0.00057 0.00057 1.89701 A27 1.87333 0.00003 0.00000 -0.00012 -0.00012 1.87321 D1 2.61799 0.00263 0.00000 0.00000 0.00000 2.61799 D2 -0.45550 0.00167 0.00001 0.00001 0.00002 -0.45548 D3 -0.50277 0.00143 0.00002 0.00002 0.00003 -0.50273 D4 2.70692 0.00047 0.00002 0.00003 0.00005 2.70697 D5 0.16154 -0.00061 0.00001 -0.00360 -0.00358 0.15795 D6 2.28550 -0.00060 0.00001 -0.00375 -0.00373 2.28177 D7 -1.91950 -0.00064 0.00002 -0.00444 -0.00442 -1.92392 D8 -3.00115 0.00061 -0.00000 -0.00360 -0.00360 -3.00476 D9 -0.87719 0.00062 -0.00000 -0.00375 -0.00375 -0.88094 D10 1.20099 0.00058 0.00000 -0.00444 -0.00444 1.19655 D11 -3.07876 -0.00052 0.00000 -0.00010 -0.00010 -3.07886 D12 0.05510 -0.00058 0.00000 -0.00035 -0.00034 0.05476 D13 -0.00588 0.00045 -0.00000 -0.00012 -0.00012 -0.00600 D14 3.12798 0.00039 -0.00000 -0.00036 -0.00037 3.12761 D15 3.10011 0.00048 -0.00000 -0.00021 -0.00021 3.09989 D16 -0.03792 0.00055 -0.00001 -0.00001 -0.00001 -0.03793 D17 0.02514 -0.00046 0.00000 -0.00020 -0.00019 0.02495 D18 -3.11288 -0.00038 0.00000 0.00000 0.00001 -3.11287 D19 -0.01283 -0.00018 0.00000 0.00024 0.00024 -0.01260 D20 3.12824 -0.00012 0.00000 0.00009 0.00009 3.12833 D21 3.13639 -0.00012 0.00000 0.00048 0.00048 3.13687 D22 -0.00571 -0.00006 0.00000 0.00033 0.00033 -0.00538 D23 0.01213 -0.00009 0.00000 -0.00004 -0.00004 0.01209 D24 -3.13255 0.00003 -0.00000 -0.00012 -0.00012 -3.13267 D25 -3.12895 -0.00015 0.00000 0.00011 0.00011 -3.12884 D26 0.00956 -0.00003 0.00000 0.00003 0.00003 0.00959 D27 0.00742 0.00009 -0.00000 -0.00028 -0.00028 0.00714 D28 3.14023 0.00015 -0.00000 -0.00018 -0.00018 3.14005 D29 -3.13108 -0.00003 -0.00000 -0.00020 -0.00020 -3.13128 D30 0.00174 0.00003 -0.00000 -0.00010 -0.00010 0.00163 D31 -0.02603 0.00019 -0.00000 0.00040 0.00040 -0.02564 D32 3.11191 0.00012 -0.00000 0.00019 0.00019 3.11210 D33 3.12441 0.00013 -0.00000 0.00030 0.00030 3.12471 D34 -0.02084 0.00005 0.00000 0.00010 0.00010 -0.02074 Item Value Threshold Converged? Maximum Force 0.000229 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007236 0.001800 NO RMS Displacement 0.001605 0.001200 NO Predicted change in Energy=-3.407340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.873091 -1.542319 2.165285 2 6 0 -0.291390 -0.503547 1.930021 3 6 0 1.098967 -0.283662 2.455746 4 6 0 2.021702 0.516354 1.777474 5 6 0 3.315474 0.627337 2.264936 6 6 0 3.710179 -0.028307 3.421948 7 6 0 2.785699 -0.824259 4.094487 8 6 0 1.494154 -0.965174 3.609627 9 1 0 0.776311 -1.602372 4.109260 10 1 0 3.086991 -1.340515 4.997892 11 1 0 4.721149 0.076286 3.792061 12 35 0 4.583900 1.710044 1.316615 13 1 0 1.742918 1.042969 0.875528 14 6 0 -0.929271 0.579635 1.086293 15 1 0 -1.971478 0.322375 0.909370 16 1 0 -0.859153 1.554411 1.574295 17 1 0 -0.419657 0.660745 0.121849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213578 0.000000 3 C 2.357455 1.502607 0.000000 4 C 3.573284 2.532560 1.396968 0.000000 5 C 4.718201 3.794804 2.404004 1.387005 0.000000 6 C 4.987765 4.297005 2.795923 2.419071 1.387205 7 C 4.198116 3.775744 2.413044 2.783790 2.394796 8 C 2.832502 2.494463 1.397166 2.414543 2.767940 9 H 2.550131 2.663923 2.139441 3.387805 3.849738 10 H 4.873052 4.639591 3.395833 3.867027 3.375455 11 H 6.046636 5.378563 3.877564 3.396945 2.147485 12 Br 6.409124 5.389314 4.173398 2.863940 1.918456 13 H 3.897524 2.764430 2.161415 1.080995 2.139191 14 C 2.381191 1.513953 2.595078 3.031497 4.405602 15 H 2.502171 2.132269 3.490873 4.091053 5.466482 16 H 3.152650 2.164276 2.826607 3.068904 4.331740 17 H 3.038869 2.154418 2.940272 2.953333 4.306407 6 7 8 9 10 6 C 0.000000 7 C 1.393022 0.000000 8 C 2.413237 1.386735 0.000000 9 H 3.399656 2.154836 1.082105 0.000000 10 H 2.143328 1.083254 2.145994 2.489473 0.000000 11 H 1.081658 2.156017 3.395794 4.298867 2.476252 12 Br 2.866650 4.168068 4.686281 5.767903 5.009836 13 H 3.391460 3.864664 3.401444 4.288261 4.947870 14 C 5.229662 4.982083 3.824479 4.099816 5.926039 15 H 6.222319 5.838705 4.578185 4.636194 6.713369 16 H 5.176641 5.029353 4.003616 4.366471 5.972744 17 H 5.331134 5.316145 4.297777 4.738300 6.330673 11 12 13 14 15 11 H 0.000000 12 Br 2.969148 0.000000 13 H 4.279077 2.951394 0.000000 14 C 6.285044 5.632577 2.720237 0.000000 15 H 7.291209 6.713007 3.783799 1.087971 0.000000 16 H 6.184102 5.451372 2.742376 1.092360 1.788101 17 H 6.343496 5.250151 2.321822 1.093818 1.772803 16 17 16 H 0.000000 17 H 1.761079 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9325651 0.4749021 0.3872908 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2814799494 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.41D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001213 -0.000633 0.000204 Rot= 1.000000 0.000073 -0.000072 0.000014 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) = -2958.54819554 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001176815 0.001241486 0.002603265 2 6 0.001220486 -0.000669074 -0.002976308 3 6 0.000820484 -0.002796522 -0.001030456 4 6 -0.000865647 0.002231347 0.001384746 5 6 -0.000023346 -0.000019592 0.000006303 6 6 0.000006867 0.000004666 0.000009783 7 6 0.000001774 -0.000009044 0.000002389 8 6 0.000016414 0.000015296 0.000002122 9 1 -0.000006275 -0.000001100 -0.000000683 10 1 0.000000504 -0.000000863 0.000001816 11 1 -0.000000299 -0.000003422 -0.000002570 12 35 0.000004663 0.000011120 -0.000005900 13 1 0.000006625 -0.000004932 0.000005878 14 6 -0.000033209 0.000009886 0.000005916 15 1 0.000011749 -0.000003858 -0.000001146 16 1 0.000007595 -0.000000308 -0.000000282 17 1 0.000008430 -0.000005084 -0.000004872 ------------------------------------------------------------------- Cartesian Forces: Max 0.002976308 RMS 0.000859820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002638076 RMS 0.000457593 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.35D-07 DEPred=-3.41D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 9.85D-03 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00087 0.01271 0.01735 0.01979 0.02116 Eigenvalues --- 0.02253 0.02367 0.02554 0.02664 0.02907 Eigenvalues --- 0.03019 0.05787 0.06471 0.12469 0.13073 Eigenvalues --- 0.13664 0.14252 0.15170 0.15547 0.15712 Eigenvalues --- 0.16868 0.18504 0.20515 0.21699 0.21922 Eigenvalues --- 0.22753 0.23260 0.24695 0.30870 0.32217 Eigenvalues --- 0.32399 0.34154 0.34619 0.35595 0.35779 Eigenvalues --- 0.35951 0.36208 0.36335 0.42847 0.43875 Eigenvalues --- 0.47033 0.47795 0.48809 0.913751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.73316854D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79495 0.20505 Iteration 1 RMS(Cart)= 0.00035659 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29333 0.00001 0.00002 -0.00001 0.00001 2.29334 R2 2.83952 0.00001 0.00000 0.00002 0.00002 2.83954 R3 2.86096 0.00000 -0.00001 0.00002 0.00001 2.86097 R4 2.63989 0.00001 -0.00000 0.00005 0.00005 2.63993 R5 2.64026 -0.00001 0.00002 -0.00002 -0.00000 2.64026 R6 2.62106 -0.00001 -0.00000 -0.00002 -0.00002 2.62104 R7 2.04278 -0.00001 0.00000 -0.00002 -0.00002 2.04276 R8 2.62144 0.00002 0.00004 -0.00002 0.00001 2.62145 R9 3.62536 0.00001 -0.00005 0.00013 0.00008 3.62544 R10 2.63243 0.00001 -0.00001 0.00001 -0.00000 2.63243 R11 2.04404 -0.00000 0.00000 -0.00001 -0.00000 2.04403 R12 2.62055 0.00000 -0.00001 0.00001 0.00001 2.62056 R13 2.04705 0.00000 0.00000 0.00000 0.00000 2.04706 R14 2.04488 0.00000 -0.00001 0.00002 0.00001 2.04490 R15 2.05597 -0.00001 -0.00001 -0.00001 -0.00003 2.05594 R16 2.06426 0.00000 0.00000 -0.00002 -0.00001 2.06425 R17 2.06702 0.00001 0.00001 0.00003 0.00004 2.06705 A1 2.09549 -0.00003 -0.00018 0.00014 -0.00004 2.09545 A2 2.11588 0.00003 0.00002 -0.00001 0.00001 2.11589 A3 2.07162 0.00002 0.00016 -0.00013 0.00003 2.07165 A4 2.12364 0.00001 0.00001 -0.00001 -0.00001 2.12364 A5 2.07064 0.00000 0.00000 0.00002 0.00003 2.07067 A6 2.08691 0.00005 -0.00001 -0.00001 -0.00002 2.08689 A7 2.08439 -0.00004 0.00002 -0.00006 -0.00004 2.08435 A8 2.11035 0.00002 0.00004 0.00000 0.00004 2.11039 A9 2.08842 0.00002 -0.00006 0.00006 0.00000 2.08842 A10 2.11849 0.00001 -0.00003 0.00009 0.00006 2.11855 A11 2.08078 -0.00001 0.00003 -0.00009 -0.00006 2.08072 A12 2.08392 0.00000 -0.00000 -0.00000 -0.00000 2.08392 A13 2.07591 0.00001 0.00002 -0.00004 -0.00002 2.07588 A14 2.10091 -0.00000 -0.00003 0.00005 0.00001 2.10092 A15 2.10637 -0.00000 0.00002 -0.00001 0.00001 2.10638 A16 2.10291 -0.00001 -0.00000 -0.00003 -0.00003 2.10288 A17 2.08330 0.00000 0.00001 0.00001 0.00002 2.08332 A18 2.09695 0.00000 -0.00001 0.00002 0.00001 2.09695 A19 2.09743 -0.00002 0.00000 0.00005 0.00005 2.09748 A20 2.07250 0.00000 -0.00001 -0.00005 -0.00006 2.07244 A21 2.11325 0.00001 0.00001 -0.00000 0.00001 2.11326 A22 1.90187 -0.00000 -0.00010 0.00010 0.00000 1.90187 A23 1.94168 -0.00000 0.00012 -0.00002 0.00010 1.94177 A24 1.92638 -0.00001 0.00005 -0.00026 -0.00020 1.92618 A25 1.92319 0.00001 0.00002 0.00011 0.00012 1.92331 A26 1.89701 0.00000 -0.00012 0.00007 -0.00005 1.89696 A27 1.87321 0.00000 0.00002 0.00000 0.00003 1.87324 D1 2.61799 0.00264 -0.00000 0.00000 0.00000 2.61799 D2 -0.45548 0.00168 -0.00000 -0.00000 -0.00001 -0.45549 D3 -0.50273 0.00142 -0.00001 0.00019 0.00019 -0.50255 D4 2.70697 0.00046 -0.00001 0.00019 0.00018 2.70715 D5 0.15795 -0.00062 0.00073 0.00007 0.00081 0.15876 D6 2.28177 -0.00061 0.00077 0.00026 0.00103 2.28280 D7 -1.92392 -0.00062 0.00091 0.00008 0.00099 -1.92293 D8 -3.00476 0.00061 0.00074 -0.00012 0.00062 -3.00414 D9 -0.88094 0.00062 0.00077 0.00007 0.00084 -0.88010 D10 1.19655 0.00062 0.00091 -0.00011 0.00080 1.19735 D11 -3.07886 -0.00052 0.00002 0.00006 0.00008 -3.07878 D12 0.05476 -0.00058 0.00007 -0.00006 0.00001 0.05476 D13 -0.00600 0.00045 0.00002 0.00007 0.00009 -0.00591 D14 3.12761 0.00039 0.00007 -0.00006 0.00002 3.12763 D15 3.09989 0.00049 0.00004 -0.00020 -0.00015 3.09974 D16 -0.03793 0.00055 0.00000 -0.00009 -0.00008 -0.03801 D17 0.02495 -0.00045 0.00004 -0.00020 -0.00016 0.02478 D18 -3.11287 -0.00038 -0.00000 -0.00009 -0.00009 -3.11297 D19 -0.01260 -0.00018 -0.00005 0.00006 0.00001 -0.01258 D20 3.12833 -0.00012 -0.00002 0.00011 0.00009 3.12842 D21 3.13687 -0.00012 -0.00010 0.00018 0.00008 3.13696 D22 -0.00538 -0.00006 -0.00007 0.00023 0.00016 -0.00522 D23 0.01209 -0.00009 0.00001 -0.00005 -0.00005 0.01204 D24 -3.13267 0.00003 0.00002 -0.00014 -0.00011 -3.13278 D25 -3.12884 -0.00015 -0.00002 -0.00010 -0.00012 -3.12896 D26 0.00959 -0.00003 -0.00001 -0.00018 -0.00019 0.00940 D27 0.00714 0.00009 0.00006 -0.00008 -0.00003 0.00712 D28 3.14005 0.00015 0.00004 -0.00002 0.00001 3.14006 D29 -3.13128 -0.00003 0.00004 0.00000 0.00004 -3.13124 D30 0.00163 0.00003 0.00002 0.00006 0.00008 0.00171 D31 -0.02564 0.00018 -0.00008 0.00021 0.00013 -0.02550 D32 3.11210 0.00011 -0.00004 0.00010 0.00006 3.11216 D33 3.12471 0.00012 -0.00006 0.00015 0.00009 3.12480 D34 -0.02074 0.00005 -0.00002 0.00004 0.00002 -0.02072 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001626 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-1.908180D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2136 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5026 -DE/DX = 0.0 ! ! R3 R(2,14) 1.514 -DE/DX = 0.0 ! ! R4 R(3,4) 1.397 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3972 -DE/DX = 0.0 ! ! R6 R(4,5) 1.387 -DE/DX = 0.0 ! ! R7 R(4,13) 1.081 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9185 -DE/DX = 0.0 ! ! R10 R(6,7) 1.393 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3867 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0924 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0629 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.231 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.695 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.6757 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.6392 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5709 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4268 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.914 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.6577 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3804 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2197 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3999 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9407 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.373 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.686 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4877 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3643 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1461 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1739 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.7454 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.0804 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.9693 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.25 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.3734 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1905 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.6905 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.327 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 149.9999 -DE/DX = 0.0026 ! ! D2 D(1,2,3,8) -26.0973 -DE/DX = 0.0017 ! ! D3 D(14,2,3,4) -28.8046 -DE/DX = 0.0014 ! ! D4 D(14,2,3,8) 155.0982 -DE/DX = 0.0005 ! ! D5 D(1,2,14,15) 9.0502 -DE/DX = -0.0006 ! ! D6 D(1,2,14,16) 130.7356 -DE/DX = -0.0006 ! ! D7 D(1,2,14,17) -110.2326 -DE/DX = -0.0006 ! ! D8 D(3,2,14,15) -172.1599 -DE/DX = 0.0006 ! ! D9 D(3,2,14,16) -50.4744 -DE/DX = 0.0006 ! ! D10 D(3,2,14,17) 68.5573 -DE/DX = 0.0006 ! ! D11 D(2,3,4,5) -176.4055 -DE/DX = -0.0005 ! ! D12 D(2,3,4,13) 3.1373 -DE/DX = -0.0006 ! ! D13 D(8,3,4,5) -0.3438 -DE/DX = 0.0004 ! ! D14 D(8,3,4,13) 179.199 -DE/DX = 0.0004 ! ! D15 D(2,3,8,7) 177.6107 -DE/DX = 0.0005 ! ! D16 D(2,3,8,9) -2.1732 -DE/DX = 0.0006 ! ! D17 D(4,3,8,7) 1.4294 -DE/DX = -0.0005 ! ! D18 D(4,3,8,9) -178.3546 -DE/DX = -0.0004 ! ! D19 D(3,4,5,6) -0.7217 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.2403 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.7297 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -0.3084 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.6926 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4887 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.2693 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.5495 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.4092 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.9116 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.409 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0935 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.4688 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 178.3101 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.0326 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -1.1885 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01379334 RMS(Int)= 0.00898397 Iteration 2 RMS(Cart)= 0.00018555 RMS(Int)= 0.00898252 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00898252 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898252 Iteration 1 RMS(Cart)= 0.00792068 RMS(Int)= 0.00515533 Iteration 2 RMS(Cart)= 0.00454794 RMS(Int)= 0.00575108 Iteration 3 RMS(Cart)= 0.00261069 RMS(Int)= 0.00653261 Iteration 4 RMS(Cart)= 0.00149846 RMS(Int)= 0.00707947 Iteration 5 RMS(Cart)= 0.00086002 RMS(Int)= 0.00741811 Iteration 6 RMS(Cart)= 0.00049359 RMS(Int)= 0.00761943 Iteration 7 RMS(Cart)= 0.00028328 RMS(Int)= 0.00773707 Iteration 8 RMS(Cart)= 0.00016258 RMS(Int)= 0.00780525 Iteration 9 RMS(Cart)= 0.00009330 RMS(Int)= 0.00784458 Iteration 10 RMS(Cart)= 0.00005355 RMS(Int)= 0.00786723 Iteration 11 RMS(Cart)= 0.00003073 RMS(Int)= 0.00788024 Iteration 12 RMS(Cart)= 0.00001764 RMS(Int)= 0.00788772 Iteration 13 RMS(Cart)= 0.00001012 RMS(Int)= 0.00789201 Iteration 14 RMS(Cart)= 0.00000581 RMS(Int)= 0.00789448 Iteration 15 RMS(Cart)= 0.00000333 RMS(Int)= 0.00789589 Iteration 16 RMS(Cart)= 0.00000191 RMS(Int)= 0.00789671 Iteration 17 RMS(Cart)= 0.00000110 RMS(Int)= 0.00789717 Iteration 18 RMS(Cart)= 0.00000063 RMS(Int)= 0.00789744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.912583 -1.504394 2.235087 2 6 0 -0.294257 -0.504187 1.933946 3 6 0 1.102867 -0.299429 2.447773 4 6 0 2.015721 0.522668 1.782948 5 6 0 3.308674 0.638136 2.271579 6 6 0 3.708720 -0.028023 3.420988 7 6 0 2.789483 -0.835787 4.086994 8 6 0 1.498966 -0.981378 3.600833 9 1 0 0.783814 -1.624157 4.097188 10 1 0 3.093531 -1.355737 4.987356 11 1 0 4.718625 0.081047 3.792708 12 35 0 4.567238 1.745169 1.338190 13 1 0 1.730902 1.060989 0.889845 14 6 0 -0.916664 0.573068 1.071244 15 1 0 -1.970628 0.345039 0.926368 16 1 0 -0.803286 1.559720 1.526398 17 1 0 -0.427718 0.607255 0.093244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213848 0.000000 3 C 2.357798 1.502630 0.000000 4 C 3.590038 2.532435 1.396832 0.000000 5 C 4.734002 3.794734 2.403260 1.387019 0.000000 6 C 4.994244 4.296725 2.794866 2.419231 1.387424 7 C 4.193076 3.775582 2.412343 2.784373 2.395357 8 C 2.820351 2.494368 1.396960 2.415347 2.768535 9 H 2.521810 2.663866 2.139455 3.388533 3.850420 10 H 4.862719 4.639565 3.395293 3.867598 3.375983 11 H 6.053950 5.378334 3.876508 3.397036 2.147589 12 Br 6.433702 5.389681 4.172940 2.864011 1.918521 13 H 3.921591 2.764270 2.161552 1.080993 2.139477 14 C 2.381259 1.513976 2.595108 3.017937 4.393008 15 H 2.500521 2.132280 3.489467 4.081208 5.455871 16 H 3.146900 2.164467 2.817585 3.014647 4.279349 17 H 3.046579 2.154367 2.951029 2.971978 4.325127 6 7 8 9 10 6 C 0.000000 7 C 1.393213 0.000000 8 C 2.413347 1.386717 0.000000 9 H 3.399994 2.155073 1.082115 0.000000 10 H 2.143546 1.083257 2.145980 2.489828 0.000000 11 H 1.081656 2.156102 3.395845 4.299205 2.476381 12 Br 2.866934 4.168653 4.686994 5.768771 5.010374 13 H 3.391813 3.865244 3.402134 4.288826 4.948426 14 C 5.222718 4.981480 3.827583 4.108012 5.927722 15 H 6.214281 5.834600 4.577142 4.638834 6.710438 16 H 5.144764 5.020268 4.007596 4.389182 5.971877 17 H 5.346735 5.327550 4.305700 4.741157 6.340731 11 12 13 14 15 11 H 0.000000 12 Br 2.969323 0.000000 13 H 4.279415 2.951935 0.000000 14 C 6.277334 5.614113 2.698254 0.000000 15 H 7.282286 6.698780 3.770311 1.088038 0.000000 16 H 6.149319 5.377020 2.660082 1.092475 1.788344 17 H 6.359856 5.272033 2.345226 1.093947 1.772971 16 17 16 H 0.000000 17 H 1.761299 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9422735 0.4748790 0.3864675 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3482391310 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.39D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019583 0.033692 0.024224 Rot= 0.999993 -0.003151 -0.000885 -0.001727 Ang= -0.42 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) = -2958.54866240 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000404021 0.000462851 0.000341990 2 6 -0.000658489 0.001036452 0.002325212 3 6 -0.000102189 -0.001167103 -0.001402764 4 6 0.000100196 0.001069405 0.000979355 5 6 -0.000071083 0.000173288 0.000040224 6 6 -0.000147062 0.000098961 0.000077200 7 6 0.000086199 0.000104725 -0.000093210 8 6 0.000543454 -0.000839133 -0.000408655 9 1 -0.000059965 0.000066457 -0.000143271 10 1 0.000014972 0.000015873 0.000002145 11 1 0.000025783 -0.000031654 -0.000033077 12 35 0.000028800 0.000029864 0.000026050 13 1 0.000066597 -0.000159065 -0.000057667 14 6 0.000608562 -0.000762175 -0.001657877 15 1 0.000120865 -0.000045976 0.000063171 16 1 -0.000041216 -0.000280709 0.000106630 17 1 -0.000111403 0.000227938 -0.000165456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002325212 RMS 0.000595753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001735602 RMS 0.000350740 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.01270 0.01735 0.01979 0.02116 Eigenvalues --- 0.02252 0.02367 0.02555 0.02664 0.02907 Eigenvalues --- 0.03021 0.05788 0.06471 0.12470 0.13072 Eigenvalues --- 0.13664 0.14254 0.15169 0.15547 0.15712 Eigenvalues --- 0.16868 0.18499 0.20522 0.21696 0.21921 Eigenvalues --- 0.22757 0.23258 0.24692 0.30875 0.32213 Eigenvalues --- 0.32400 0.34154 0.34619 0.35595 0.35779 Eigenvalues --- 0.35949 0.36208 0.36334 0.42846 0.43874 Eigenvalues --- 0.47034 0.47795 0.48809 0.913741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.35139196D-04 EMin= 8.67936066D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02774879 RMS(Int)= 0.00037166 Iteration 2 RMS(Cart)= 0.00059704 RMS(Int)= 0.00006237 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006237 Iteration 1 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000336 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000426 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000462 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29384 -0.00009 0.00000 0.00020 0.00020 2.29404 R2 2.83956 0.00002 0.00000 -0.00035 -0.00035 2.83921 R3 2.86100 0.00009 0.00000 0.00038 0.00038 2.86138 R4 2.63963 0.00032 0.00000 0.00088 0.00088 2.64051 R5 2.63987 0.00006 0.00000 0.00088 0.00088 2.64076 R6 2.62109 -0.00008 0.00000 -0.00022 -0.00022 2.62086 R7 2.04278 -0.00005 0.00000 -0.00031 -0.00031 2.04247 R8 2.62185 -0.00013 0.00000 -0.00038 -0.00039 2.62146 R9 3.62548 0.00002 0.00000 0.00012 0.00012 3.62560 R10 2.63279 -0.00012 0.00000 -0.00010 -0.00011 2.63268 R11 2.04403 0.00001 0.00000 0.00005 0.00005 2.04408 R12 2.62051 0.00006 0.00000 -0.00039 -0.00039 2.62012 R13 2.04706 -0.00000 0.00000 0.00000 0.00000 2.04706 R14 2.04490 -0.00007 0.00000 -0.00012 -0.00012 2.04478 R15 2.05609 -0.00012 0.00000 -0.00033 -0.00033 2.05576 R16 2.06448 -0.00021 0.00000 -0.00029 -0.00029 2.06419 R17 2.06726 0.00011 0.00000 -0.00020 -0.00020 2.06707 A1 2.09564 0.00025 0.00000 0.00058 0.00028 2.09592 A2 2.11561 -0.00037 0.00000 -0.00255 -0.00285 2.11276 A3 2.07161 0.00014 0.00000 0.00306 0.00276 2.07437 A4 2.12360 0.00044 0.00000 0.00208 0.00199 2.12559 A5 2.07073 -0.00008 0.00000 -0.00056 -0.00066 2.07007 A6 2.08847 -0.00035 0.00000 -0.00216 -0.00223 2.08624 A7 2.08348 0.00023 0.00000 0.00128 0.00128 2.08476 A8 2.11078 -0.00011 0.00000 -0.00006 -0.00006 2.11072 A9 2.08887 -0.00012 0.00000 -0.00119 -0.00120 2.08768 A10 2.11843 -0.00005 0.00000 -0.00002 -0.00003 2.11839 A11 2.08078 0.00008 0.00000 0.00010 0.00011 2.08089 A12 2.08398 -0.00003 0.00000 -0.00008 -0.00008 2.08391 A13 2.07620 0.00000 0.00000 -0.00017 -0.00019 2.07601 A14 2.10075 -0.00001 0.00000 0.00007 0.00008 2.10083 A15 2.10623 0.00001 0.00000 0.00011 0.00011 2.10634 A16 2.10285 0.00007 0.00000 -0.00003 -0.00004 2.10282 A17 2.08337 -0.00006 0.00000 -0.00019 -0.00018 2.08319 A18 2.09694 -0.00002 0.00000 0.00022 0.00022 2.09716 A19 2.09670 0.00010 0.00000 0.00121 0.00122 2.09792 A20 2.07281 -0.00021 0.00000 -0.00231 -0.00232 2.07049 A21 2.11366 0.00011 0.00000 0.00112 0.00111 2.11477 A22 1.90179 -0.00017 0.00000 -0.00188 -0.00188 1.89991 A23 1.94180 -0.00033 0.00000 0.00183 0.00183 1.94362 A24 1.92615 0.00054 0.00000 0.00027 0.00027 1.92641 A25 1.92334 0.00008 0.00000 -0.00168 -0.00168 1.92166 A26 1.89702 -0.00008 0.00000 0.00026 0.00026 1.89728 A27 1.87325 -0.00002 0.00000 0.00122 0.00122 1.87447 D1 2.72271 0.00116 0.00000 0.00000 -0.00000 2.72271 D2 -0.38889 0.00087 0.00000 0.02481 0.02482 -0.36406 D3 -0.44628 0.00174 0.00000 0.04507 0.04510 -0.40118 D4 2.72531 0.00145 0.00000 0.06988 0.06992 2.79523 D5 0.13425 0.00037 0.00000 0.02005 0.02002 0.15427 D6 2.25827 0.00014 0.00000 0.01786 0.01783 2.27610 D7 -1.94745 0.00025 0.00000 0.02073 0.02071 -1.92674 D8 -2.97962 -0.00023 0.00000 -0.02561 -0.02558 -3.00520 D9 -0.85560 -0.00045 0.00000 -0.02780 -0.02777 -0.88337 D10 1.22186 -0.00034 0.00000 -0.02492 -0.02489 1.19697 D11 -3.09950 -0.00035 0.00000 0.01000 0.01000 -3.08949 D12 0.03185 -0.00030 0.00000 0.01283 0.01284 0.04468 D13 0.01180 -0.00006 0.00000 -0.01503 -0.01502 -0.00321 D14 -3.14004 -0.00001 0.00000 -0.01220 -0.01219 3.13096 D15 3.11925 0.00030 0.00000 -0.01200 -0.01197 3.10728 D16 -0.01598 0.00024 0.00000 -0.01506 -0.01503 -0.03102 D17 0.00704 0.00001 0.00000 0.01222 0.01220 0.01924 D18 -3.12820 -0.00006 0.00000 0.00916 0.00914 -3.11906 D19 -0.01971 0.00005 0.00000 0.00824 0.00824 -0.01147 D20 3.12371 0.00005 0.00000 0.00630 0.00631 3.13002 D21 3.13200 -0.00000 0.00000 0.00543 0.00544 3.13744 D22 -0.00776 0.00000 0.00000 0.00350 0.00351 -0.00426 D23 0.00845 -0.00000 0.00000 0.00153 0.00153 0.00998 D24 -3.13158 -0.00003 0.00000 -0.00231 -0.00231 -3.13390 D25 -3.13498 -0.00000 0.00000 0.00347 0.00347 -3.13151 D26 0.00817 -0.00003 0.00000 -0.00038 -0.00038 0.00780 D27 0.01079 -0.00005 0.00000 -0.00449 -0.00450 0.00629 D28 -3.13721 0.00001 0.00000 -0.00465 -0.00465 3.14132 D29 -3.13237 -0.00002 0.00000 -0.00064 -0.00064 -3.13301 D30 0.00281 0.00004 0.00000 -0.00079 -0.00079 0.00202 D31 -0.01848 0.00004 0.00000 -0.00240 -0.00240 -0.02089 D32 3.11660 0.00011 0.00000 0.00072 0.00072 3.11733 D33 3.12957 -0.00002 0.00000 -0.00224 -0.00224 3.12732 D34 -0.01853 0.00005 0.00000 0.00088 0.00088 -0.01765 Item Value Threshold Converged? Maximum Force 0.001251 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.096619 0.001800 NO RMS Displacement 0.027735 0.001200 NO Predicted change in Energy=-1.192231D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.925457 -1.480290 2.269151 2 6 0 -0.306659 -0.481567 1.963654 3 6 0 1.092808 -0.277955 2.470975 4 6 0 2.006196 0.541289 1.802390 5 6 0 3.304421 0.645818 2.279026 6 6 0 3.713638 -0.036242 3.415558 7 6 0 2.798593 -0.850372 4.079459 8 6 0 1.501869 -0.982066 3.606625 9 1 0 0.788606 -1.628612 4.100661 10 1 0 3.111107 -1.386245 4.967503 11 1 0 4.728316 0.062670 3.777054 12 35 0 4.558566 1.757465 1.345044 13 1 0 1.716879 1.088375 0.916283 14 6 0 -0.913232 0.565045 1.052939 15 1 0 -1.963959 0.329774 0.897813 16 1 0 -0.811283 1.567250 1.475269 17 1 0 -0.407006 0.565663 0.083284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213955 0.000000 3 C 2.357909 1.502445 0.000000 4 C 3.591551 2.534075 1.397299 0.000000 5 C 4.734163 3.796097 2.404461 1.386902 0.000000 6 C 4.992066 4.297572 2.796321 2.418928 1.387217 7 C 4.188384 3.775611 2.413417 2.783821 2.394996 8 C 2.815844 2.494119 1.397428 2.414586 2.767981 9 H 2.512855 2.661225 2.138384 3.387188 3.849768 10 H 4.856315 4.639254 3.396246 3.867061 3.375583 11 H 6.051417 5.379181 3.877988 3.396810 2.147470 12 Br 6.435179 5.391322 4.173983 2.864060 1.918582 13 H 3.925587 2.767022 2.161803 1.080830 2.138508 14 C 2.379646 1.514176 2.597243 3.014183 4.392995 15 H 2.497075 2.130946 3.491131 4.077392 5.455590 16 H 3.151315 2.165829 2.832274 3.016254 4.293493 17 H 3.038541 2.154657 2.943162 2.963015 4.313049 6 7 8 9 10 6 C 0.000000 7 C 1.393154 0.000000 8 C 2.413091 1.386509 0.000000 9 H 3.400120 2.155493 1.082052 0.000000 10 H 2.143381 1.083257 2.145925 2.490816 0.000000 11 H 1.081682 2.156137 3.395656 4.299589 2.476265 12 Br 2.866761 4.168374 4.686488 5.768148 5.010016 13 H 3.390898 3.864522 3.401603 4.287654 4.947727 14 C 5.229860 4.994084 3.840258 4.122741 5.943622 15 H 6.221584 5.847864 4.590267 4.655118 6.727807 16 H 5.177917 5.065363 4.048749 4.434621 6.025278 17 H 5.333483 5.315113 4.295719 4.731136 6.327926 11 12 13 14 15 11 H 0.000000 12 Br 2.969144 0.000000 13 H 4.278415 2.950712 0.000000 14 C 6.284922 5.607830 2.685150 0.000000 15 H 7.290262 6.691909 3.758242 1.087862 0.000000 16 H 6.184589 5.374795 2.633133 1.092324 1.787027 17 H 6.345744 5.260164 2.340513 1.093844 1.772909 16 17 16 H 0.000000 17 H 1.761885 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400288 0.4754832 0.3861547 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3531468554 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.019166 0.024803 0.024181 Rot= 0.999999 -0.001118 -0.001273 0.000100 Ang= -0.19 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 Symmetry not 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) = -2958.54878102 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000905916 0.001210545 0.001970614 2 6 0.000891920 -0.000869201 -0.002149167 3 6 0.000684311 -0.002064703 -0.000999661 4 6 -0.000688508 0.001678061 0.001217373 5 6 0.000005443 0.000025278 0.000005432 6 6 0.000009957 -0.000009801 0.000003490 7 6 0.000005794 0.000029998 -0.000010595 8 6 -0.000047534 0.000000899 -0.000014210 9 1 0.000022802 -0.000006709 0.000002189 10 1 -0.000003695 -0.000007169 -0.000005648 11 1 -0.000002184 0.000003402 -0.000001304 12 35 0.000000276 -0.000006121 0.000003716 13 1 -0.000030201 0.000013892 -0.000024828 14 6 0.000036153 0.000001034 -0.000015562 15 1 -0.000009453 -0.000000416 0.000002709 16 1 -0.000000840 0.000000788 0.000007514 17 1 0.000031676 0.000000224 0.000007938 ------------------------------------------------------------------- Cartesian Forces: Max 0.002149167 RMS 0.000669380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002107970 RMS 0.000366496 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.19D-04 DEPred=-1.19D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 9.0571D-01 3.3201D-01 Trust test= 9.95D-01 RLast= 1.11D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.01287 0.01734 0.01976 0.02117 Eigenvalues --- 0.02254 0.02363 0.02555 0.02656 0.02904 Eigenvalues --- 0.03000 0.05785 0.06478 0.12468 0.13073 Eigenvalues --- 0.13667 0.14260 0.15172 0.15550 0.15722 Eigenvalues --- 0.16867 0.18511 0.20528 0.21702 0.21945 Eigenvalues --- 0.22738 0.23261 0.24696 0.30867 0.32221 Eigenvalues --- 0.32416 0.34155 0.34620 0.35595 0.35779 Eigenvalues --- 0.35952 0.36208 0.36340 0.42865 0.43888 Eigenvalues --- 0.47034 0.47795 0.48809 0.913721000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.54249469D-07 EMin= 8.67570817D-04 Quartic linear search produced a step of 0.00855. Iteration 1 RMS(Cart)= 0.00220499 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000580 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29404 -0.00004 0.00000 -0.00008 -0.00008 2.29396 R2 2.83921 -0.00003 -0.00000 0.00001 0.00001 2.83922 R3 2.86138 -0.00002 0.00000 -0.00002 -0.00002 2.86136 R4 2.64051 -0.00004 0.00001 -0.00005 -0.00004 2.64047 R5 2.64076 -0.00003 0.00001 -0.00005 -0.00005 2.64071 R6 2.62086 0.00001 -0.00000 0.00001 0.00001 2.62087 R7 2.04247 0.00004 -0.00000 0.00006 0.00005 2.04253 R8 2.62146 0.00000 -0.00000 -0.00001 -0.00001 2.62145 R9 3.62560 -0.00001 0.00000 -0.00005 -0.00005 3.62555 R10 2.63268 0.00001 -0.00000 -0.00002 -0.00002 2.63266 R11 2.04408 -0.00000 0.00000 -0.00001 -0.00001 2.04408 R12 2.62012 0.00001 -0.00000 0.00003 0.00003 2.62015 R13 2.04706 -0.00000 0.00000 -0.00000 -0.00000 2.04705 R14 2.04478 -0.00001 -0.00000 -0.00002 -0.00002 2.04476 R15 2.05576 0.00001 -0.00000 0.00000 -0.00000 2.05576 R16 2.06419 0.00000 -0.00000 0.00009 0.00009 2.06428 R17 2.06707 0.00001 -0.00000 -0.00006 -0.00006 2.06700 A1 2.09592 0.00011 0.00000 0.00039 0.00039 2.09630 A2 2.11276 0.00005 -0.00002 0.00019 0.00016 2.11292 A3 2.07437 -0.00014 0.00002 -0.00057 -0.00055 2.07382 A4 2.12559 -0.00006 0.00002 -0.00005 -0.00003 2.12556 A5 2.07007 0.00005 -0.00001 0.00006 0.00005 2.07012 A6 2.08624 0.00005 -0.00002 0.00001 -0.00001 2.08623 A7 2.08476 -0.00000 0.00001 0.00006 0.00007 2.08483 A8 2.11072 -0.00002 -0.00000 -0.00012 -0.00012 2.11061 A9 2.08768 0.00002 -0.00001 0.00006 0.00005 2.08773 A10 2.11839 -0.00002 -0.00000 -0.00004 -0.00004 2.11835 A11 2.08089 0.00002 0.00000 0.00007 0.00007 2.08095 A12 2.08391 0.00000 -0.00000 -0.00002 -0.00002 2.08388 A13 2.07601 -0.00000 -0.00000 -0.00003 -0.00004 2.07598 A14 2.10083 -0.00000 0.00000 -0.00001 -0.00001 2.10082 A15 2.10634 0.00000 0.00000 0.00005 0.00005 2.10638 A16 2.10282 0.00002 -0.00000 0.00008 0.00007 2.10289 A17 2.08319 -0.00000 -0.00000 0.00000 0.00000 2.08319 A18 2.09716 -0.00001 0.00000 -0.00008 -0.00008 2.09709 A19 2.09792 -0.00004 0.00001 -0.00007 -0.00006 2.09787 A20 2.07049 0.00004 -0.00002 0.00018 0.00017 2.07065 A21 2.11477 0.00000 0.00001 -0.00012 -0.00011 2.11466 A22 1.89991 0.00001 -0.00002 0.00020 0.00018 1.90009 A23 1.94362 -0.00001 0.00002 -0.00060 -0.00059 1.94304 A24 1.92641 -0.00003 0.00000 0.00026 0.00026 1.92668 A25 1.92166 0.00000 -0.00001 -0.00017 -0.00018 1.92148 A26 1.89728 0.00002 0.00000 0.00052 0.00052 1.89780 A27 1.87447 0.00001 0.00001 -0.00019 -0.00018 1.87429 D1 2.72271 0.00211 -0.00000 0.00000 0.00000 2.72271 D2 -0.36406 0.00133 0.00021 -0.00040 -0.00018 -0.36425 D3 -0.40118 0.00115 0.00039 -0.00024 0.00015 -0.40103 D4 2.79523 0.00038 0.00060 -0.00063 -0.00004 2.79520 D5 0.15427 -0.00049 0.00017 -0.00553 -0.00536 0.14892 D6 2.27610 -0.00048 0.00015 -0.00599 -0.00583 2.27027 D7 -1.92674 -0.00050 0.00018 -0.00644 -0.00626 -1.93300 D8 -3.00520 0.00048 -0.00022 -0.00529 -0.00550 -3.01070 D9 -0.88337 0.00048 -0.00024 -0.00574 -0.00598 -0.88935 D10 1.19697 0.00047 -0.00021 -0.00620 -0.00641 1.19056 D11 -3.08949 -0.00043 0.00009 -0.00058 -0.00049 -3.08998 D12 0.04468 -0.00047 0.00011 -0.00033 -0.00022 0.04446 D13 -0.00321 0.00035 -0.00013 -0.00017 -0.00030 -0.00352 D14 3.13096 0.00031 -0.00010 0.00007 -0.00003 3.13093 D15 3.10728 0.00040 -0.00010 0.00048 0.00038 3.10766 D16 -0.03102 0.00045 -0.00013 0.00063 0.00050 -0.03052 D17 0.01924 -0.00035 0.00010 0.00009 0.00020 0.01944 D18 -3.11906 -0.00030 0.00008 0.00024 0.00032 -3.11873 D19 -0.01147 -0.00014 0.00007 0.00018 0.00025 -0.01122 D20 3.13002 -0.00009 0.00005 -0.00000 0.00005 3.13007 D21 3.13744 -0.00010 0.00005 -0.00006 -0.00002 3.13743 D22 -0.00426 -0.00006 0.00003 -0.00025 -0.00022 -0.00447 D23 0.00998 -0.00008 0.00001 -0.00010 -0.00009 0.00989 D24 -3.13390 0.00002 -0.00002 -0.00007 -0.00009 -3.13399 D25 -3.13151 -0.00012 0.00003 0.00008 0.00011 -3.13139 D26 0.00780 -0.00002 -0.00000 0.00011 0.00011 0.00791 D27 0.00629 0.00007 -0.00004 0.00002 -0.00002 0.00627 D28 3.14132 0.00012 -0.00004 -0.00018 -0.00022 3.14111 D29 -3.13301 -0.00002 -0.00001 -0.00001 -0.00002 -3.13303 D30 0.00202 0.00002 -0.00001 -0.00021 -0.00021 0.00181 D31 -0.02089 0.00014 -0.00002 -0.00001 -0.00003 -0.02092 D32 3.11733 0.00009 0.00001 -0.00017 -0.00016 3.11717 D33 3.12732 0.00010 -0.00002 0.00018 0.00016 3.12748 D34 -0.01765 0.00004 0.00001 0.00003 0.00003 -0.01762 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.008529 0.001800 NO RMS Displacement 0.002205 0.001200 NO Predicted change in Energy=-2.454939D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.926382 -1.479934 2.269805 2 6 0 -0.307059 -0.481644 1.964129 3 6 0 1.092604 -0.278261 2.471017 4 6 0 2.005978 0.540558 1.801940 5 6 0 3.304233 0.645424 2.278431 6 6 0 3.713566 -0.036168 3.415195 7 6 0 2.798569 -0.850031 4.079468 8 6 0 1.501773 -0.981956 3.606855 9 1 0 0.788731 -1.628462 4.101232 10 1 0 3.111195 -1.385713 4.967585 11 1 0 4.728275 0.062915 3.776549 12 35 0 4.558336 1.756548 1.343824 13 1 0 1.716464 1.087272 0.915632 14 6 0 -0.912829 0.565222 1.053186 15 1 0 -1.962368 0.327736 0.893462 16 1 0 -0.815190 1.566584 1.478642 17 1 0 -0.402492 0.569910 0.085738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213912 0.000000 3 C 2.358137 1.502450 0.000000 4 C 3.591661 2.534037 1.397276 0.000000 5 C 4.734483 3.796116 2.404493 1.386905 0.000000 6 C 4.992544 4.297612 2.796341 2.418897 1.387211 7 C 4.188905 3.775618 2.413370 2.783716 2.394956 8 C 2.816314 2.494140 1.397403 2.414537 2.768021 9 H 2.513524 2.661420 2.138454 3.387195 3.849794 10 H 4.856843 4.639240 3.396176 3.866953 3.375549 11 H 6.051927 5.379220 3.878005 3.396781 2.147457 12 Br 6.435401 5.391321 4.174004 2.864093 1.918557 13 H 3.925426 2.766855 2.161735 1.080859 2.138565 14 C 2.379708 1.514167 2.596819 3.013416 4.392182 15 H 2.497050 2.131073 3.491241 4.076567 5.454919 16 H 3.149536 2.165440 2.833361 3.019311 4.296259 17 H 3.040801 2.154814 2.940112 2.957523 4.307367 6 7 8 9 10 6 C 0.000000 7 C 1.393144 0.000000 8 C 2.413146 1.386523 0.000000 9 H 3.400104 2.155430 1.082039 0.000000 10 H 2.143370 1.083255 2.145890 2.490649 0.000000 11 H 1.081679 2.156153 3.395713 4.299557 2.476295 12 Br 2.866713 4.168307 4.686501 5.768147 5.009956 13 H 3.390921 3.864447 3.401540 4.287651 4.947650 14 C 5.229176 4.993576 3.839959 4.122881 5.943183 15 H 6.221558 5.848443 4.591086 4.656720 6.728701 16 H 5.179641 5.065923 4.048785 4.433831 6.025385 17 H 5.328654 5.311582 4.293341 4.730333 6.324783 11 12 13 14 15 11 H 0.000000 12 Br 2.969077 0.000000 13 H 4.278453 2.950850 0.000000 14 C 6.284192 5.606903 2.684145 0.000000 15 H 7.290201 6.690583 3.756486 1.087862 0.000000 16 H 6.186388 5.378572 2.637421 1.092369 1.786952 17 H 6.340655 5.253637 2.333744 1.093810 1.773211 16 17 16 H 0.000000 17 H 1.761777 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400827 0.4755091 0.3861741 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3644402637 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001122 -0.001037 0.000231 Rot= 1.000000 0.000141 -0.000080 0.000078 Ang= 0.02 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) = -2958.54878125 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000896942 0.001179780 0.002015728 2 6 0.000925569 -0.000804425 -0.002252885 3 6 0.000658433 -0.002107338 -0.000959597 4 6 -0.000688490 0.001729466 0.001195937 5 6 0.000000747 0.000005018 -0.000002931 6 6 0.000001692 -0.000002890 0.000005335 7 6 0.000005009 0.000003003 -0.000003496 8 6 -0.000008039 0.000000233 -0.000004232 9 1 0.000003409 -0.000000486 0.000003535 10 1 -0.000000699 -0.000002163 0.000000532 11 1 -0.000001422 -0.000000260 0.000001671 12 35 -0.000000932 0.000000199 -0.000000869 13 1 -0.000000936 0.000003441 0.000000134 14 6 0.000006304 0.000001960 0.000006556 15 1 -0.000002464 -0.000000880 -0.000003748 16 1 0.000001611 -0.000000550 0.000001472 17 1 -0.000002849 -0.000004109 -0.000003142 ------------------------------------------------------------------- Cartesian Forces: Max 0.002252885 RMS 0.000679241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002120632 RMS 0.000367676 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.22D-07 DEPred=-2.45D-07 R= 9.02D-01 Trust test= 9.02D-01 RLast= 1.46D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00104 0.01286 0.01731 0.01977 0.02119 Eigenvalues --- 0.02253 0.02356 0.02553 0.02642 0.02906 Eigenvalues --- 0.02967 0.05790 0.06489 0.12417 0.13081 Eigenvalues --- 0.13669 0.14090 0.15166 0.15521 0.15640 Eigenvalues --- 0.16858 0.18456 0.20526 0.21608 0.21767 Eigenvalues --- 0.22644 0.23240 0.24690 0.30719 0.32024 Eigenvalues --- 0.32351 0.34156 0.34619 0.35587 0.35775 Eigenvalues --- 0.35935 0.36203 0.36263 0.42722 0.43779 Eigenvalues --- 0.47024 0.47806 0.48813 0.913201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.66669397D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75321 0.24679 Iteration 1 RMS(Cart)= 0.00056344 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29396 -0.00001 0.00002 -0.00003 -0.00001 2.29395 R2 2.83922 0.00000 -0.00000 -0.00000 -0.00001 2.83921 R3 2.86136 -0.00000 0.00000 0.00000 0.00001 2.86137 R4 2.64047 -0.00001 0.00001 -0.00002 -0.00001 2.64046 R5 2.64071 -0.00001 0.00001 -0.00002 -0.00001 2.64070 R6 2.62087 0.00000 -0.00000 0.00000 -0.00000 2.62087 R7 2.04253 0.00000 -0.00001 0.00002 0.00001 2.04254 R8 2.62145 0.00001 0.00000 0.00001 0.00001 2.62146 R9 3.62555 -0.00000 0.00001 -0.00001 0.00000 3.62555 R10 2.63266 0.00001 0.00000 -0.00001 -0.00001 2.63266 R11 2.04408 -0.00000 0.00000 -0.00000 -0.00000 2.04407 R12 2.62015 0.00000 -0.00001 0.00002 0.00001 2.62016 R13 2.04705 0.00000 0.00000 0.00000 0.00000 2.04706 R14 2.04476 -0.00000 0.00001 -0.00001 -0.00000 2.04476 R15 2.05576 0.00000 0.00000 0.00001 0.00001 2.05577 R16 2.06428 0.00000 -0.00002 0.00000 -0.00002 2.06426 R17 2.06700 0.00000 0.00002 0.00000 0.00002 2.06702 A1 2.09630 -0.00001 -0.00010 0.00012 0.00003 2.09633 A2 2.11292 0.00002 -0.00004 0.00005 0.00001 2.11293 A3 2.07382 0.00000 0.00014 -0.00018 -0.00004 2.07378 A4 2.12556 -0.00000 0.00001 -0.00007 -0.00006 2.12550 A5 2.07012 0.00000 -0.00001 0.00006 0.00005 2.07017 A6 2.08623 0.00004 0.00000 0.00000 0.00001 2.08623 A7 2.08483 -0.00002 -0.00002 0.00003 0.00001 2.08484 A8 2.11061 0.00001 0.00003 -0.00005 -0.00002 2.11059 A9 2.08773 0.00001 -0.00001 0.00002 0.00001 2.08773 A10 2.11835 -0.00000 0.00001 -0.00002 -0.00001 2.11834 A11 2.08095 -0.00000 -0.00002 0.00001 -0.00000 2.08095 A12 2.08388 0.00000 0.00001 0.00001 0.00001 2.08389 A13 2.07598 0.00001 0.00001 -0.00002 -0.00001 2.07597 A14 2.10082 -0.00000 0.00000 0.00001 0.00002 2.10084 A15 2.10638 -0.00000 -0.00001 0.00000 -0.00001 2.10638 A16 2.10289 0.00000 -0.00002 0.00003 0.00001 2.10291 A17 2.08319 0.00000 -0.00000 0.00000 0.00000 2.08319 A18 2.09709 -0.00000 0.00002 -0.00004 -0.00002 2.09707 A19 2.09787 -0.00002 0.00001 -0.00003 -0.00001 2.09785 A20 2.07065 0.00001 -0.00004 0.00009 0.00005 2.07070 A21 2.11466 0.00000 0.00003 -0.00006 -0.00003 2.11463 A22 1.90009 0.00000 -0.00005 0.00005 0.00000 1.90009 A23 1.94304 -0.00000 0.00014 -0.00001 0.00014 1.94318 A24 1.92668 -0.00000 -0.00007 -0.00010 -0.00016 1.92651 A25 1.92148 0.00000 0.00004 0.00002 0.00006 1.92154 A26 1.89780 -0.00000 -0.00013 0.00001 -0.00012 1.89768 A27 1.87429 0.00000 0.00004 0.00003 0.00007 1.87436 D1 2.72271 0.00212 -0.00000 0.00000 0.00000 2.72271 D2 -0.36425 0.00135 0.00005 -0.00000 0.00004 -0.36420 D3 -0.40103 0.00114 -0.00004 0.00023 0.00020 -0.40083 D4 2.79520 0.00037 0.00001 0.00023 0.00024 2.79544 D5 0.14892 -0.00050 0.00132 0.00011 0.00143 0.15035 D6 2.27027 -0.00049 0.00144 0.00016 0.00160 2.27187 D7 -1.93300 -0.00049 0.00155 0.00013 0.00167 -1.93133 D8 -3.01070 0.00049 0.00136 -0.00013 0.00123 -3.00947 D9 -0.88935 0.00050 0.00148 -0.00008 0.00140 -0.88795 D10 1.19056 0.00050 0.00158 -0.00011 0.00147 1.19203 D11 -3.08998 -0.00042 0.00012 -0.00009 0.00003 -3.08995 D12 0.04446 -0.00046 0.00005 0.00005 0.00010 0.04456 D13 -0.00352 0.00036 0.00007 -0.00008 -0.00001 -0.00352 D14 3.13093 0.00032 0.00001 0.00005 0.00006 3.13099 D15 3.10766 0.00039 -0.00009 0.00004 -0.00005 3.10761 D16 -0.03052 0.00044 -0.00012 0.00008 -0.00005 -0.03056 D17 0.01944 -0.00036 -0.00005 0.00004 -0.00001 0.01943 D18 -3.11873 -0.00031 -0.00008 0.00008 -0.00000 -3.11874 D19 -0.01122 -0.00014 -0.00006 0.00008 0.00002 -0.01120 D20 3.13007 -0.00010 -0.00001 -0.00000 -0.00002 3.13005 D21 3.13743 -0.00010 0.00000 -0.00005 -0.00005 3.13738 D22 -0.00447 -0.00005 0.00005 -0.00014 -0.00008 -0.00456 D23 0.00989 -0.00007 0.00002 -0.00003 -0.00001 0.00988 D24 -3.13399 0.00002 0.00002 -0.00002 -0.00000 -3.13399 D25 -3.13139 -0.00012 -0.00003 0.00005 0.00002 -3.13137 D26 0.00791 -0.00002 -0.00003 0.00006 0.00003 0.00794 D27 0.00627 0.00007 0.00001 -0.00001 -0.00000 0.00626 D28 3.14111 0.00012 0.00005 -0.00007 -0.00002 3.14109 D29 -3.13303 -0.00002 0.00000 -0.00002 -0.00001 -3.13304 D30 0.00181 0.00002 0.00005 -0.00008 -0.00002 0.00178 D31 -0.02092 0.00014 0.00001 0.00000 0.00001 -0.02091 D32 3.11717 0.00009 0.00004 -0.00003 0.00001 3.11718 D33 3.12748 0.00010 -0.00004 0.00007 0.00003 3.12751 D34 -0.01762 0.00004 -0.00001 0.00003 0.00002 -0.01759 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.002505 0.001800 NO RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-1.595189D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.926397 -1.479972 2.269684 2 6 0 -0.307080 -0.481638 1.964159 3 6 0 1.092553 -0.278254 2.471119 4 6 0 2.005858 0.540689 1.802111 5 6 0 3.304124 0.645582 2.278565 6 6 0 3.713536 -0.036133 3.415234 7 6 0 2.798602 -0.850125 4.079429 8 6 0 1.501788 -0.982062 3.606856 9 1 0 0.788825 -1.628672 4.101211 10 1 0 3.111282 -1.385919 4.967461 11 1 0 4.728247 0.062954 3.776580 12 35 0 4.558127 1.756867 1.344016 13 1 0 1.716250 1.087531 0.915907 14 6 0 -0.912712 0.565213 1.053100 15 1 0 -1.962570 0.328481 0.894311 16 1 0 -0.813864 1.566798 1.477725 17 1 0 -0.403164 0.568658 0.085220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213907 0.000000 3 C 2.358147 1.502446 0.000000 4 C 3.591631 2.533988 1.397271 0.000000 5 C 4.734487 3.796086 2.404495 1.386905 0.000000 6 C 4.992588 4.297610 2.796343 2.418895 1.387217 7 C 4.188974 3.775634 2.413359 2.783700 2.394954 8 C 2.816385 2.494169 1.397397 2.414532 2.768032 9 H 2.513680 2.661520 2.138477 3.387205 3.849805 10 H 4.856923 4.639262 3.396162 3.866939 3.375551 11 H 6.051971 5.379216 3.878005 3.396786 2.147470 12 Br 6.435371 5.391263 4.174001 2.864091 1.918557 13 H 3.925349 2.766765 2.161724 1.080864 2.138574 14 C 2.379716 1.514171 2.596786 3.013249 4.392030 15 H 2.497160 2.131082 3.491163 4.076463 5.454793 16 H 3.150027 2.165534 2.832926 3.018105 4.295091 17 H 3.040155 2.154707 2.940568 2.958359 4.308209 6 7 8 9 10 6 C 0.000000 7 C 1.393141 0.000000 8 C 2.413158 1.386528 0.000000 9 H 3.400100 2.155415 1.082038 0.000000 10 H 2.143371 1.083256 2.145884 2.490608 0.000000 11 H 1.081678 2.156145 3.395719 4.299538 2.476289 12 Br 2.866728 4.168312 4.686512 5.768158 5.009972 13 H 3.390931 3.864436 3.401532 4.287661 4.947642 14 C 5.229098 4.993566 3.839992 4.123026 5.943203 15 H 6.221428 5.848319 4.590990 4.656697 6.728572 16 H 5.178869 5.065598 4.048719 4.434221 6.025244 17 H 5.329351 5.312058 4.293657 4.730463 6.325186 11 12 13 14 15 11 H 0.000000 12 Br 2.969115 0.000000 13 H 4.278473 2.950857 0.000000 14 C 6.284109 5.606670 2.683855 0.000000 15 H 7.290062 6.690441 3.756372 1.087868 0.000000 16 H 6.185569 5.377015 2.635680 1.092359 1.786987 17 H 6.341392 5.254600 2.334777 1.093820 1.773150 16 17 16 H 0.000000 17 H 1.761825 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400155 0.4755244 0.3861797 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3663283024 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000068 0.000242 0.000038 Rot= 1.000000 -0.000037 0.000005 -0.000029 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) = -2958.54878126 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000901903 0.001177376 0.002021556 2 6 0.000934393 -0.000801795 -0.002259291 3 6 0.000654621 -0.002109655 -0.000958994 4 6 -0.000685971 0.001737463 0.001195002 5 6 0.000001589 0.000001069 -0.000002559 6 6 -0.000000870 -0.000000949 0.000001890 7 6 0.000002117 0.000000040 -0.000000682 8 6 -0.000001633 -0.000000946 -0.000001606 9 1 0.000000308 -0.000000336 0.000000839 10 1 -0.000000184 -0.000000423 0.000000251 11 1 -0.000000179 0.000000380 0.000000606 12 35 -0.000000910 0.000000426 0.000000580 13 1 0.000001735 -0.000000043 0.000000706 14 6 -0.000000903 -0.000002249 0.000004079 15 1 -0.000000538 0.000000071 -0.000000962 16 1 -0.000001427 -0.000000937 -0.000000618 17 1 -0.000000244 0.000000508 -0.000000798 ------------------------------------------------------------------- Cartesian Forces: Max 0.002259291 RMS 0.000680585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002121177 RMS 0.000367768 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.38D-08 DEPred=-1.60D-08 R= 8.64D-01 Trust test= 8.64D-01 RLast= 3.64D-03 DXMaxT set to 5.39D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00128 0.01261 0.01732 0.01977 0.02109 Eigenvalues --- 0.02255 0.02367 0.02557 0.02665 0.02905 Eigenvalues --- 0.03014 0.05788 0.06463 0.12438 0.13093 Eigenvalues --- 0.13698 0.14251 0.15184 0.15301 0.15592 Eigenvalues --- 0.16826 0.18641 0.20526 0.21587 0.22338 Eigenvalues --- 0.22851 0.23338 0.24717 0.30816 0.32219 Eigenvalues --- 0.32679 0.34164 0.34620 0.35554 0.35770 Eigenvalues --- 0.35920 0.36206 0.36363 0.42743 0.43687 Eigenvalues --- 0.46951 0.47788 0.48808 0.912501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.13181300D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75341 0.23318 0.01341 Iteration 1 RMS(Cart)= 0.00011605 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000018 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29395 0.00000 0.00000 -0.00000 0.00000 2.29395 R2 2.83921 0.00000 0.00000 0.00000 0.00001 2.83922 R3 2.86137 -0.00000 -0.00000 -0.00001 -0.00001 2.86136 R4 2.64046 -0.00001 0.00000 -0.00001 -0.00000 2.64046 R5 2.64070 -0.00001 0.00000 0.00000 0.00000 2.64070 R6 2.62087 0.00000 0.00000 0.00000 0.00000 2.62087 R7 2.04254 -0.00000 -0.00000 0.00000 -0.00000 2.04254 R8 2.62146 0.00001 -0.00000 0.00001 0.00000 2.62146 R9 3.62555 -0.00000 0.00000 -0.00001 -0.00000 3.62554 R10 2.63266 0.00001 0.00000 -0.00000 -0.00000 2.63265 R11 2.04407 0.00000 0.00000 -0.00000 0.00000 2.04407 R12 2.62016 -0.00000 -0.00000 0.00000 -0.00000 2.62016 R13 2.04706 0.00000 -0.00000 0.00000 0.00000 2.04706 R14 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 R15 2.05577 0.00000 -0.00000 0.00000 0.00000 2.05577 R16 2.06426 -0.00000 0.00000 -0.00000 0.00000 2.06426 R17 2.06702 0.00000 -0.00000 0.00000 -0.00000 2.06702 A1 2.09633 -0.00002 -0.00001 -0.00001 -0.00003 2.09631 A2 2.11293 0.00002 -0.00001 -0.00000 -0.00001 2.11293 A3 2.07378 0.00001 0.00002 0.00001 0.00003 2.07381 A4 2.12550 0.00001 0.00001 0.00001 0.00003 2.12553 A5 2.07017 -0.00000 -0.00001 -0.00001 -0.00003 2.07014 A6 2.08623 0.00004 -0.00000 -0.00000 -0.00000 2.08623 A7 2.08484 -0.00002 -0.00000 0.00001 0.00000 2.08484 A8 2.11059 0.00001 0.00001 0.00000 0.00001 2.11060 A9 2.08773 0.00001 -0.00000 -0.00001 -0.00001 2.08772 A10 2.11834 -0.00000 0.00000 -0.00000 -0.00000 2.11834 A11 2.08095 0.00000 -0.00000 -0.00000 -0.00000 2.08095 A12 2.08389 0.00000 -0.00000 0.00001 0.00000 2.08390 A13 2.07597 0.00001 0.00000 -0.00000 0.00000 2.07597 A14 2.10084 -0.00000 -0.00000 0.00000 0.00000 2.10084 A15 2.10638 -0.00000 0.00000 -0.00000 -0.00000 2.10638 A16 2.10291 -0.00000 -0.00000 0.00000 -0.00000 2.10290 A17 2.08319 0.00000 -0.00000 0.00000 0.00000 2.08319 A18 2.09707 -0.00000 0.00001 -0.00001 -0.00000 2.09707 A19 2.09785 -0.00002 0.00000 -0.00000 0.00000 2.09786 A20 2.07070 0.00001 -0.00001 0.00001 0.00000 2.07070 A21 2.11463 0.00001 0.00001 -0.00001 -0.00000 2.11463 A22 1.90009 0.00000 -0.00000 0.00001 0.00001 1.90010 A23 1.94318 0.00000 -0.00003 0.00001 -0.00002 1.94315 A24 1.92651 0.00000 0.00004 -0.00000 0.00003 1.92655 A25 1.92154 -0.00000 -0.00001 -0.00000 -0.00001 1.92152 A26 1.89768 -0.00000 0.00002 -0.00001 0.00001 1.89769 A27 1.87436 -0.00000 -0.00002 0.00000 -0.00001 1.87435 D1 2.72271 0.00212 -0.00000 0.00000 0.00000 2.72271 D2 -0.36420 0.00135 -0.00001 0.00003 0.00002 -0.36418 D3 -0.40083 0.00114 -0.00005 0.00001 -0.00005 -0.40088 D4 2.79544 0.00037 -0.00006 0.00003 -0.00003 2.79541 D5 0.15035 -0.00050 -0.00028 -0.00001 -0.00029 0.15006 D6 2.27187 -0.00050 -0.00032 0.00000 -0.00032 2.27155 D7 -1.93133 -0.00050 -0.00033 0.00000 -0.00032 -1.93166 D8 -3.00947 0.00050 -0.00023 -0.00001 -0.00024 -3.00971 D9 -0.88795 0.00050 -0.00027 -0.00000 -0.00027 -0.88822 D10 1.19203 0.00050 -0.00028 0.00000 -0.00028 1.19176 D11 -3.08995 -0.00042 -0.00000 0.00003 0.00003 -3.08992 D12 0.04456 -0.00046 -0.00002 0.00003 0.00001 0.04457 D13 -0.00352 0.00036 0.00001 0.00000 0.00001 -0.00352 D14 3.13099 0.00031 -0.00001 0.00000 -0.00001 3.13098 D15 3.10761 0.00039 0.00001 -0.00003 -0.00002 3.10759 D16 -0.03056 0.00044 0.00000 -0.00003 -0.00003 -0.03059 D17 0.01943 -0.00036 -0.00000 -0.00000 -0.00001 0.01943 D18 -3.11874 -0.00031 -0.00000 -0.00001 -0.00001 -3.11875 D19 -0.01120 -0.00014 -0.00001 -0.00000 -0.00001 -0.01121 D20 3.13005 -0.00010 0.00000 -0.00001 -0.00000 3.13005 D21 3.13738 -0.00010 0.00001 -0.00001 0.00001 3.13738 D22 -0.00456 -0.00005 0.00002 -0.00001 0.00002 -0.00454 D23 0.00988 -0.00007 0.00000 0.00001 0.00001 0.00989 D24 -3.13399 0.00002 0.00000 0.00001 0.00001 -3.13398 D25 -3.13137 -0.00012 -0.00001 0.00001 0.00000 -3.13137 D26 0.00794 -0.00002 -0.00001 0.00001 0.00000 0.00794 D27 0.00626 0.00007 0.00000 -0.00001 -0.00001 0.00626 D28 3.14109 0.00012 0.00001 -0.00000 0.00000 3.14109 D29 -3.13304 -0.00002 0.00000 -0.00001 -0.00001 -3.13304 D30 0.00178 0.00002 0.00001 -0.00001 0.00000 0.00179 D31 -0.02091 0.00014 -0.00000 0.00001 0.00000 -0.02090 D32 3.11718 0.00009 -0.00000 0.00001 0.00001 3.11719 D33 3.12751 0.00010 -0.00001 0.00000 -0.00001 3.12750 D34 -0.01759 0.00004 -0.00001 0.00001 0.00000 -0.01759 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-5.311563D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2139 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3974 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0809 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9186 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3931 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3865 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.082 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0879 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0924 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.111 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.0621 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.8186 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.782 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.6121 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5324 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4526 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9278 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.6184 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3721 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2296 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3983 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9443 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3691 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6865 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4876 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3581 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1532 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1981 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.6422 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.1594 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.8672 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.3357 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.3811 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0961 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.7291 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.393 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 155.9999 -DE/DX = 0.0021 ! ! D2 D(1,2,3,8) -20.8673 -DE/DX = 0.0013 ! ! D3 D(14,2,3,4) -22.9659 -DE/DX = 0.0011 ! ! D4 D(14,2,3,8) 160.1668 -DE/DX = 0.0004 ! ! D5 D(1,2,14,15) 8.6143 -DE/DX = -0.0005 ! ! D6 D(1,2,14,16) 130.1685 -DE/DX = -0.0005 ! ! D7 D(1,2,14,17) -110.6572 -DE/DX = -0.0005 ! ! D8 D(3,2,14,15) -172.43 -DE/DX = 0.0005 ! ! D9 D(3,2,14,16) -50.8758 -DE/DX = 0.0005 ! ! D10 D(3,2,14,17) 68.2984 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) -177.0411 -DE/DX = -0.0004 ! ! D12 D(2,3,4,13) 2.5533 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -0.202 -DE/DX = 0.0004 ! ! D14 D(8,3,4,13) 179.3924 -DE/DX = 0.0003 ! ! D15 D(2,3,8,7) 178.0528 -DE/DX = 0.0004 ! ! D16 D(2,3,8,9) -1.7511 -DE/DX = 0.0004 ! ! D17 D(4,3,8,7) 1.1134 -DE/DX = -0.0004 ! ! D18 D(4,3,8,9) -178.6905 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) -0.6419 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.3387 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.7584 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -0.261 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.5663 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.5645 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.4143 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.4549 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.3589 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) 179.9711 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.5099 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.1022 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.1979 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 178.601 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.1931 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -1.008 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01376104 RMS(Int)= 0.00898130 Iteration 2 RMS(Cart)= 0.00018535 RMS(Int)= 0.00897984 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00897984 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897984 Iteration 1 RMS(Cart)= 0.00789621 RMS(Int)= 0.00515063 Iteration 2 RMS(Cart)= 0.00453062 RMS(Int)= 0.00574594 Iteration 3 RMS(Cart)= 0.00259891 RMS(Int)= 0.00652633 Iteration 4 RMS(Cart)= 0.00149066 RMS(Int)= 0.00707197 Iteration 5 RMS(Cart)= 0.00085496 RMS(Int)= 0.00740959 Iteration 6 RMS(Cart)= 0.00049034 RMS(Int)= 0.00761017 Iteration 7 RMS(Cart)= 0.00028122 RMS(Int)= 0.00772730 Iteration 8 RMS(Cart)= 0.00016128 RMS(Int)= 0.00779512 Iteration 9 RMS(Cart)= 0.00009250 RMS(Int)= 0.00783423 Iteration 10 RMS(Cart)= 0.00005305 RMS(Int)= 0.00785673 Iteration 11 RMS(Cart)= 0.00003042 RMS(Int)= 0.00786965 Iteration 12 RMS(Cart)= 0.00001745 RMS(Int)= 0.00787707 Iteration 13 RMS(Cart)= 0.00001001 RMS(Int)= 0.00788133 Iteration 14 RMS(Cart)= 0.00000574 RMS(Int)= 0.00788377 Iteration 15 RMS(Cart)= 0.00000329 RMS(Int)= 0.00788517 Iteration 16 RMS(Cart)= 0.00000189 RMS(Int)= 0.00788597 Iteration 17 RMS(Cart)= 0.00000108 RMS(Int)= 0.00788643 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.00788670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.962985 -1.435830 2.337521 2 6 0 -0.309565 -0.481608 1.967763 3 6 0 1.096606 -0.293348 2.462365 4 6 0 2.000656 0.546948 1.807652 5 6 0 3.298084 0.656009 2.285512 6 6 0 3.712435 -0.035973 3.414357 7 6 0 2.802379 -0.861273 4.071556 8 6 0 1.506633 -0.997603 3.597355 9 1 0 0.796184 -1.649571 4.088284 10 1 0 3.117501 -1.400689 4.956529 11 1 0 4.726034 0.067372 3.777630 12 35 0 4.542736 1.790622 1.366586 13 1 0 1.705395 1.105354 0.930560 14 6 0 -0.901604 0.557084 1.038594 15 1 0 -1.962086 0.350719 0.910420 16 1 0 -0.760371 1.567199 1.430052 17 1 0 -0.414627 0.514589 0.059954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214174 0.000000 3 C 2.358552 1.502462 0.000000 4 C 3.604904 2.533906 1.397159 0.000000 5 C 4.747126 3.796086 2.403968 1.386927 0.000000 6 C 4.997872 4.297408 2.795549 2.418985 1.387378 7 C 4.185087 3.775485 2.412819 2.784081 2.395375 8 C 2.806820 2.494073 1.397247 2.415105 2.768512 9 H 2.491090 2.661471 2.138505 3.387732 3.850349 10 H 4.848793 4.639204 3.395743 3.867306 3.375936 11 H 6.057925 5.379057 3.877213 3.396835 2.147545 12 Br 6.454895 5.391592 4.173664 2.864164 1.918575 13 H 3.944288 2.766641 2.161809 1.080873 2.138800 14 C 2.379640 1.514181 2.596768 3.002443 4.382006 15 H 2.495311 2.131095 3.489836 4.067782 5.445500 16 H 3.143682 2.165633 2.824123 2.967619 4.246545 17 H 3.048302 2.154804 2.950961 2.981457 4.330974 6 7 8 9 10 6 C 0.000000 7 C 1.393281 0.000000 8 C 2.413251 1.386510 0.000000 9 H 3.400353 2.155577 1.082041 0.000000 10 H 2.143523 1.083258 2.145862 2.490844 0.000000 11 H 1.081679 2.156205 3.395763 4.299781 2.476365 12 Br 2.866917 4.168723 4.687051 5.768814 5.010334 13 H 3.391178 3.864822 3.402018 4.288064 4.948002 14 C 5.223536 4.993004 3.842384 4.129457 5.944434 15 H 6.214453 5.844812 4.590164 4.659188 6.726115 16 H 5.149138 5.056501 4.051508 4.453837 6.023478 17 H 5.346755 5.323070 4.300136 4.730443 6.334087 11 12 13 14 15 11 H 0.000000 12 Br 2.969228 0.000000 13 H 4.278723 2.951308 0.000000 14 C 6.277933 5.591962 2.666218 0.000000 15 H 7.282316 6.677883 3.744368 1.087950 0.000000 16 H 6.153149 5.308191 2.557889 1.092483 1.787165 17 H 6.359836 5.283086 2.366739 1.093933 1.773351 16 17 16 H 0.000000 17 H 1.762015 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9480943 0.4755003 0.3855143 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4243486507 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.35D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.017816 0.035922 0.023345 Rot= 0.999994 -0.003152 -0.000791 -0.001516 Ang= -0.41 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) = -2958.54911502 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000096207 0.000190922 -0.000168315 2 6 -0.000964492 0.001455632 0.002760053 3 6 -0.000114186 -0.000688005 -0.001050405 4 6 0.000179891 0.000585127 0.000626103 5 6 -0.000073379 0.000177480 0.000058343 6 6 -0.000122990 0.000110781 0.000087934 7 6 0.000064415 0.000087268 -0.000073341 8 6 0.000508598 -0.000841620 -0.000466047 9 1 -0.000051250 0.000064701 -0.000107903 10 1 0.000012859 0.000006299 -0.000002092 11 1 0.000023832 -0.000032331 -0.000032712 12 35 0.000021348 0.000032748 0.000024706 13 1 0.000074146 -0.000168597 -0.000079333 14 6 0.000566912 -0.000900601 -0.001590096 15 1 0.000107837 -0.000032626 0.000063455 16 1 -0.000077544 -0.000283773 0.000116397 17 1 -0.000059791 0.000236595 -0.000166749 ------------------------------------------------------------------- Cartesian Forces: Max 0.002760053 RMS 0.000599068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001433398 RMS 0.000298494 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00128 0.01261 0.01732 0.01977 0.02109 Eigenvalues --- 0.02255 0.02367 0.02557 0.02665 0.02905 Eigenvalues --- 0.03017 0.05789 0.06463 0.12438 0.13092 Eigenvalues --- 0.13698 0.14252 0.15182 0.15301 0.15592 Eigenvalues --- 0.16826 0.18631 0.20531 0.21583 0.22336 Eigenvalues --- 0.22856 0.23335 0.24715 0.30821 0.32215 Eigenvalues --- 0.32681 0.34164 0.34620 0.35553 0.35769 Eigenvalues --- 0.35918 0.36205 0.36363 0.42741 0.43686 Eigenvalues --- 0.46950 0.47787 0.48807 0.912501000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.37150589D-04 EMin= 1.27877921D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02743494 RMS(Int)= 0.00038344 Iteration 2 RMS(Cart)= 0.00062430 RMS(Int)= 0.00005940 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005940 Iteration 1 RMS(Cart)= 0.00000377 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000216 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000312 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000338 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29446 -0.00015 0.00000 0.00004 0.00004 2.29449 R2 2.83924 0.00007 0.00000 0.00019 0.00019 2.83943 R3 2.86139 0.00009 0.00000 -0.00010 -0.00010 2.86129 R4 2.64025 0.00026 0.00000 0.00054 0.00054 2.64079 R5 2.64041 0.00006 0.00000 0.00079 0.00080 2.64121 R6 2.62091 -0.00007 0.00000 -0.00007 -0.00007 2.62084 R7 2.04255 -0.00004 0.00000 -0.00027 -0.00027 2.04229 R8 2.62176 -0.00011 0.00000 -0.00025 -0.00025 2.62151 R9 3.62558 0.00002 0.00000 -0.00004 -0.00004 3.62554 R10 2.63292 -0.00009 0.00000 -0.00011 -0.00011 2.63281 R11 2.04408 0.00001 0.00000 0.00003 0.00003 2.04411 R12 2.62012 0.00005 0.00000 -0.00033 -0.00033 2.61979 R13 2.04706 -0.00000 0.00000 0.00004 0.00004 2.04710 R14 2.04476 -0.00005 0.00000 -0.00011 -0.00011 2.04465 R15 2.05593 -0.00011 0.00000 -0.00024 -0.00024 2.05569 R16 2.06449 -0.00023 0.00000 -0.00014 -0.00014 2.06436 R17 2.06723 0.00011 0.00000 -0.00030 -0.00030 2.06693 A1 2.09658 0.00018 0.00000 0.00011 -0.00017 2.09641 A2 2.11247 -0.00030 0.00000 -0.00191 -0.00220 2.11027 A3 2.07372 0.00015 0.00000 0.00299 0.00270 2.07642 A4 2.12550 0.00032 0.00000 0.00218 0.00208 2.12758 A5 2.07019 -0.00003 0.00000 -0.00068 -0.00077 2.06943 A6 2.08737 -0.00029 0.00000 -0.00185 -0.00192 2.08545 A7 2.08420 0.00019 0.00000 0.00126 0.00126 2.08546 A8 2.11089 -0.00009 0.00000 0.00016 0.00016 2.11105 A9 2.08806 -0.00010 0.00000 -0.00140 -0.00140 2.08666 A10 2.11824 -0.00004 0.00000 -0.00012 -0.00013 2.11811 A11 2.08100 0.00006 0.00000 0.00005 0.00006 2.08106 A12 2.08395 -0.00002 0.00000 0.00007 0.00008 2.08402 A13 2.07620 -0.00000 0.00000 -0.00023 -0.00024 2.07596 A14 2.10072 -0.00001 0.00000 0.00020 0.00021 2.10092 A15 2.10626 0.00001 0.00000 0.00003 0.00004 2.10630 A16 2.10289 0.00006 0.00000 0.00012 0.00012 2.10301 A17 2.08323 -0.00005 0.00000 -0.00012 -0.00011 2.08312 A18 2.09706 -0.00002 0.00000 -0.00001 -0.00001 2.09705 A19 2.09729 0.00008 0.00000 0.00097 0.00097 2.09826 A20 2.07096 -0.00017 0.00000 -0.00157 -0.00158 2.06938 A21 2.11493 0.00009 0.00000 0.00062 0.00062 2.11554 A22 1.90001 -0.00015 0.00000 -0.00117 -0.00117 1.89885 A23 1.94317 -0.00032 0.00000 0.00030 0.00030 1.94347 A24 1.92652 0.00050 0.00000 0.00134 0.00134 1.92785 A25 1.92155 0.00006 0.00000 -0.00238 -0.00238 1.91917 A26 1.89775 -0.00006 0.00000 0.00127 0.00127 1.89902 A27 1.87436 -0.00003 0.00000 0.00069 0.00068 1.87504 D1 2.82743 0.00059 0.00000 0.00000 -0.00000 2.82743 D2 -0.29758 0.00051 0.00000 0.02450 0.02451 -0.27307 D3 -0.34470 0.00143 0.00000 0.04411 0.04413 -0.30057 D4 2.81347 0.00135 0.00000 0.06861 0.06864 2.88211 D5 0.12556 0.00049 0.00000 0.00396 0.00394 0.12950 D6 2.24704 0.00026 0.00000 0.00040 0.00038 2.24742 D7 -1.95616 0.00035 0.00000 0.00232 0.00231 -1.95386 D8 -2.98521 -0.00037 0.00000 -0.04061 -0.04059 -3.02580 D9 -0.86372 -0.00060 0.00000 -0.04417 -0.04415 -0.90788 D10 1.21626 -0.00051 0.00000 -0.04225 -0.04223 1.17403 D11 -3.11067 -0.00025 0.00000 0.00915 0.00915 -3.10151 D12 0.02164 -0.00019 0.00000 0.01225 0.01226 0.03390 D13 0.01419 -0.00016 0.00000 -0.01557 -0.01556 -0.00137 D14 -3.13669 -0.00010 0.00000 -0.01247 -0.01246 3.13403 D15 3.12708 0.00020 0.00000 -0.01165 -0.01162 3.11546 D16 -0.00859 0.00012 0.00000 -0.01501 -0.01498 -0.02356 D17 0.00169 0.00011 0.00000 0.01226 0.01225 0.01394 D18 -3.13397 0.00003 0.00000 0.00890 0.00889 -3.12508 D19 -0.01835 0.00010 0.00000 0.00877 0.00878 -0.00957 D20 3.12534 0.00009 0.00000 0.00653 0.00654 3.13187 D21 3.13241 0.00003 0.00000 0.00570 0.00571 3.13812 D22 -0.00709 0.00002 0.00000 0.00346 0.00347 -0.00362 D23 0.00630 0.00002 0.00000 0.00152 0.00152 0.00782 D24 -3.13279 -0.00004 0.00000 -0.00240 -0.00241 -3.13519 D25 -3.13739 0.00003 0.00000 0.00376 0.00377 -3.13362 D26 0.00671 -0.00003 0.00000 -0.00016 -0.00016 0.00655 D27 0.00993 -0.00007 0.00000 -0.00499 -0.00499 0.00494 D28 -3.13619 -0.00003 0.00000 -0.00513 -0.00513 -3.14132 D29 -3.13418 -0.00001 0.00000 -0.00105 -0.00105 -3.13523 D30 0.00289 0.00003 0.00000 -0.00119 -0.00119 0.00170 D31 -0.01389 0.00001 0.00000 -0.00192 -0.00192 -0.01581 D32 3.12162 0.00009 0.00000 0.00152 0.00152 3.12315 D33 3.13227 -0.00004 0.00000 -0.00178 -0.00178 3.13049 D34 -0.01541 0.00005 0.00000 0.00166 0.00167 -0.01374 Item Value Threshold Converged? Maximum Force 0.001246 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.078137 0.001800 NO RMS Displacement 0.027432 0.001200 NO Predicted change in Energy=-1.203888D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.975980 -1.408467 2.372197 2 6 0 -0.321855 -0.456879 1.996877 3 6 0 1.087092 -0.271019 2.484750 4 6 0 1.992653 0.564659 1.825620 5 6 0 3.295200 0.662446 2.291745 6 6 0 3.717445 -0.044603 3.408093 7 6 0 2.810470 -0.874896 4.063131 8 6 0 1.508567 -0.996582 3.602512 9 1 0 0.799452 -1.650890 4.092122 10 1 0 3.133038 -1.429909 4.935713 11 1 0 4.735607 0.048109 3.761384 12 35 0 4.536774 1.799509 1.371732 13 1 0 1.694065 1.131067 0.954984 14 6 0 -0.898942 0.547758 1.022064 15 1 0 -1.953187 0.325198 0.872400 16 1 0 -0.782026 1.570141 1.388704 17 1 0 -0.384969 0.484359 0.058658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214193 0.000000 3 C 2.358542 1.502563 0.000000 4 C 3.606211 2.535708 1.397445 0.000000 5 C 4.747435 3.797752 2.405068 1.386889 0.000000 6 C 4.996142 4.298540 2.796888 2.418745 1.387243 7 C 4.181047 3.775659 2.413707 2.783450 2.395036 8 C 2.802909 2.493950 1.397667 2.414365 2.768130 9 H 2.483761 2.659519 2.137855 3.386653 3.849889 10 H 4.843150 4.638947 3.396489 3.866711 3.375621 11 H 6.055880 5.380188 3.878569 3.396734 2.147562 12 Br 6.456199 5.393364 4.174471 2.864161 1.918552 13 H 3.948021 2.769666 2.162047 1.080732 2.137796 14 C 2.378153 1.514129 2.598880 3.001219 4.383614 15 H 2.491971 2.130103 3.492627 4.066403 5.447371 16 H 3.142767 2.165743 2.843376 2.983410 4.273542 17 H 3.047055 2.155599 2.936577 2.963392 4.308368 6 7 8 9 10 6 C 0.000000 7 C 1.393221 0.000000 8 C 2.413131 1.386335 0.000000 9 H 3.400402 2.155736 1.081981 0.000000 10 H 2.143414 1.083277 2.145717 2.491205 0.000000 11 H 1.081695 2.156187 3.395645 4.299919 2.476250 12 Br 2.866849 4.168477 4.686634 5.768306 5.010148 13 H 3.390282 3.864043 3.401574 4.287337 4.947267 14 C 5.230206 5.003176 3.852246 4.140513 5.956902 15 H 6.222746 5.857765 4.602647 4.674244 6.742448 16 H 5.189467 5.102626 4.090945 4.492726 6.075302 17 H 5.322435 5.300397 4.282239 4.714973 6.310821 11 12 13 14 15 11 H 0.000000 12 Br 2.969407 0.000000 13 H 4.277810 2.949829 0.000000 14 C 6.285035 5.588932 2.658653 0.000000 15 H 7.291295 6.674019 3.736133 1.087826 0.000000 16 H 6.196004 5.323770 2.551847 1.092411 1.785517 17 H 6.334098 5.260926 2.354573 1.093772 1.773926 16 17 16 H 0.000000 17 H 1.762270 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9465898 0.4758604 0.3852122 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4070433238 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.34D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.018446 0.024281 0.023505 Rot= 0.999999 -0.000762 -0.001309 0.000520 Ang= -0.18 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 Symmetry not 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) = -2958.54923460 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000663663 0.001000942 0.001386848 2 6 0.000629682 -0.000867732 -0.001403234 3 6 0.000466876 -0.001499285 -0.000805043 4 6 -0.000459978 0.001276327 0.000878461 5 6 -0.000027337 -0.000029928 0.000059984 6 6 0.000006997 0.000020175 -0.000038908 7 6 -0.000012721 0.000011459 0.000024500 8 6 -0.000004277 0.000018876 0.000001618 9 1 0.000001668 -0.000005441 -0.000024925 10 1 0.000001838 0.000004289 -0.000012508 11 1 0.000005992 0.000002708 -0.000014069 12 35 0.000012185 0.000009865 0.000003164 13 1 -0.000046415 -0.000001955 -0.000023789 14 6 0.000014158 0.000032803 -0.000086002 15 1 0.000022247 -0.000008634 0.000028395 16 1 0.000009907 0.000017704 0.000004736 17 1 0.000042842 0.000017827 0.000020770 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499285 RMS 0.000489818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001560769 RMS 0.000274325 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.20D-04 DEPred=-1.20D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 9.0571D-01 3.5718D-01 Trust test= 9.93D-01 RLast= 1.19D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.01287 0.01732 0.01974 0.02106 Eigenvalues --- 0.02259 0.02362 0.02558 0.02652 0.02897 Eigenvalues --- 0.02995 0.05789 0.06461 0.12437 0.13094 Eigenvalues --- 0.13691 0.14254 0.15192 0.15294 0.15592 Eigenvalues --- 0.16831 0.18647 0.20537 0.21589 0.22391 Eigenvalues --- 0.22841 0.23340 0.24717 0.30813 0.32223 Eigenvalues --- 0.32718 0.34173 0.34623 0.35553 0.35770 Eigenvalues --- 0.35920 0.36206 0.36373 0.42764 0.43689 Eigenvalues --- 0.46952 0.47786 0.48808 0.912531000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.91452937D-07 EMin= 1.27458730D-03 Quartic linear search produced a step of 0.00855. Iteration 1 RMS(Cart)= 0.00238423 RMS(Int)= 0.00000571 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29449 0.00000 0.00000 -0.00007 -0.00007 2.29443 R2 2.83943 -0.00006 0.00000 -0.00011 -0.00011 2.83932 R3 2.86129 0.00003 -0.00000 0.00027 0.00027 2.86156 R4 2.64079 -0.00000 0.00000 0.00011 0.00011 2.64090 R5 2.64121 -0.00004 0.00001 -0.00012 -0.00011 2.64110 R6 2.62084 -0.00001 -0.00000 -0.00007 -0.00007 2.62077 R7 2.04229 0.00003 -0.00000 0.00002 0.00001 2.04230 R8 2.62151 -0.00004 -0.00000 -0.00010 -0.00010 2.62141 R9 3.62554 0.00001 -0.00000 0.00010 0.00010 3.62564 R10 2.63281 0.00003 -0.00000 0.00002 0.00002 2.63282 R11 2.04411 0.00000 0.00000 -0.00000 0.00000 2.04411 R12 2.61979 0.00001 -0.00000 0.00006 0.00006 2.61985 R13 2.04710 -0.00001 0.00000 -0.00003 -0.00003 2.04706 R14 2.04465 -0.00001 -0.00000 -0.00002 -0.00002 2.04463 R15 2.05569 -0.00002 -0.00000 -0.00009 -0.00009 2.05560 R16 2.06436 0.00002 -0.00000 0.00012 0.00012 2.06448 R17 2.06693 0.00000 -0.00000 -0.00011 -0.00011 2.06682 A1 2.09641 0.00018 -0.00000 0.00072 0.00071 2.09712 A2 2.11027 0.00007 -0.00002 0.00027 0.00025 2.11052 A3 2.07642 -0.00025 0.00002 -0.00099 -0.00097 2.07546 A4 2.12758 -0.00015 0.00002 -0.00047 -0.00045 2.12713 A5 2.06943 0.00012 -0.00001 0.00042 0.00042 2.06984 A6 2.08545 0.00005 -0.00002 0.00008 0.00006 2.08551 A7 2.08546 -0.00003 0.00001 -0.00011 -0.00010 2.08537 A8 2.11105 -0.00003 0.00000 -0.00018 -0.00018 2.11087 A9 2.08666 0.00006 -0.00001 0.00029 0.00028 2.08694 A10 2.11811 0.00001 -0.00000 0.00009 0.00009 2.11820 A11 2.08106 0.00001 0.00000 0.00002 0.00002 2.08108 A12 2.08402 -0.00002 0.00000 -0.00011 -0.00011 2.08391 A13 2.07596 0.00001 -0.00000 -0.00001 -0.00001 2.07594 A14 2.10092 -0.00002 0.00000 -0.00009 -0.00008 2.10084 A15 2.10630 0.00001 0.00000 0.00009 0.00010 2.10640 A16 2.10301 -0.00000 0.00000 -0.00002 -0.00001 2.10299 A17 2.08312 -0.00000 -0.00000 0.00000 0.00000 2.08312 A18 2.09705 0.00001 -0.00000 0.00001 0.00001 2.09706 A19 2.09826 -0.00004 0.00001 -0.00004 -0.00003 2.09823 A20 2.06938 0.00000 -0.00001 -0.00002 -0.00003 2.06935 A21 2.11554 0.00003 0.00001 0.00006 0.00006 2.11560 A22 1.89885 -0.00002 -0.00001 -0.00003 -0.00004 1.89881 A23 1.94347 -0.00000 0.00000 -0.00062 -0.00062 1.94285 A24 1.92785 -0.00002 0.00001 0.00033 0.00034 1.92820 A25 1.91917 0.00001 -0.00002 -0.00006 -0.00008 1.91909 A26 1.89902 0.00004 0.00001 0.00066 0.00067 1.89969 A27 1.87504 -0.00001 0.00001 -0.00025 -0.00024 1.87480 D1 2.82743 0.00156 -0.00000 0.00000 0.00000 2.82743 D2 -0.27307 0.00098 0.00021 -0.00079 -0.00058 -0.27365 D3 -0.30057 0.00086 0.00038 -0.00017 0.00021 -0.30036 D4 2.88211 0.00028 0.00059 -0.00096 -0.00037 2.88174 D5 0.12950 -0.00036 0.00003 -0.00528 -0.00525 0.12425 D6 2.24742 -0.00035 0.00000 -0.00578 -0.00577 2.24165 D7 -1.95386 -0.00038 0.00002 -0.00627 -0.00625 -1.96011 D8 -3.02580 0.00035 -0.00035 -0.00511 -0.00545 -3.03126 D9 -0.90788 0.00035 -0.00038 -0.00560 -0.00598 -0.91385 D10 1.17403 0.00033 -0.00036 -0.00610 -0.00646 1.16757 D11 -3.10151 -0.00033 0.00008 -0.00104 -0.00097 -3.10248 D12 0.03390 -0.00035 0.00010 -0.00081 -0.00071 0.03319 D13 -0.00137 0.00026 -0.00013 -0.00024 -0.00037 -0.00175 D14 3.13403 0.00023 -0.00011 -0.00001 -0.00011 3.13392 D15 3.11546 0.00030 -0.00010 0.00089 0.00079 3.11624 D16 -0.02356 0.00034 -0.00013 0.00112 0.00099 -0.02258 D17 0.01394 -0.00026 0.00010 0.00013 0.00023 0.01417 D18 -3.12508 -0.00022 0.00008 0.00036 0.00043 -3.12465 D19 -0.00957 -0.00010 0.00008 0.00032 0.00039 -0.00918 D20 3.13187 -0.00006 0.00006 0.00031 0.00036 3.13224 D21 3.13812 -0.00007 0.00005 0.00009 0.00014 3.13826 D22 -0.00362 -0.00004 0.00003 0.00008 0.00011 -0.00351 D23 0.00782 -0.00006 0.00001 -0.00027 -0.00026 0.00756 D24 -3.13519 0.00001 -0.00002 -0.00025 -0.00027 -3.13546 D25 -3.13362 -0.00010 0.00003 -0.00027 -0.00023 -3.13385 D26 0.00655 -0.00002 -0.00000 -0.00024 -0.00025 0.00630 D27 0.00494 0.00006 -0.00004 0.00016 0.00012 0.00505 D28 -3.14132 0.00009 -0.00004 -0.00012 -0.00017 -3.14149 D29 -3.13523 -0.00001 -0.00001 0.00014 0.00013 -3.13510 D30 0.00170 0.00001 -0.00001 -0.00014 -0.00015 0.00154 D31 -0.01581 0.00010 -0.00002 -0.00009 -0.00010 -0.01591 D32 3.12315 0.00006 0.00001 -0.00033 -0.00031 3.12283 D33 3.13049 0.00008 -0.00002 0.00019 0.00018 3.13067 D34 -0.01374 0.00003 0.00001 -0.00004 -0.00003 -0.01377 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.010003 0.001800 NO RMS Displacement 0.002384 0.001200 NO Predicted change in Energy=-5.132661D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.977443 -1.408175 2.372542 2 6 0 -0.322355 -0.457212 1.997431 3 6 0 1.086755 -0.271931 2.484871 4 6 0 1.992095 0.563459 1.824946 5 6 0 3.294578 0.661912 2.291005 6 6 0 3.717172 -0.044389 3.407628 7 6 0 2.810472 -0.874479 4.063325 8 6 0 1.508513 -0.996760 3.602930 9 1 0 0.799647 -1.651110 4.092824 10 1 0 3.133350 -1.429045 4.936054 11 1 0 4.735411 0.048768 3.760580 12 35 0 4.535831 1.798960 1.370426 13 1 0 1.693063 1.129147 0.953985 14 6 0 -0.897972 0.548267 1.022394 15 1 0 -1.951071 0.323621 0.868185 16 1 0 -0.784966 1.569925 1.392453 17 1 0 -0.379676 0.489041 0.061108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214158 0.000000 3 C 2.358937 1.502504 0.000000 4 C 3.606295 2.535389 1.397505 0.000000 5 C 4.747849 3.797476 2.405021 1.386854 0.000000 6 C 4.997072 4.298471 2.796845 2.418729 1.387189 7 C 4.182329 3.775795 2.413664 2.783477 2.394989 8 C 2.804121 2.494156 1.397609 2.414407 2.768097 9 H 2.485244 2.659878 2.137773 3.386667 3.849844 10 H 4.844652 4.639166 3.396433 3.866720 3.375556 11 H 6.056900 5.380121 3.878527 3.396670 2.147463 12 Br 6.456481 5.393089 4.174530 2.864200 1.918607 13 H 3.947393 2.768975 2.162000 1.080739 2.137938 14 C 2.378420 1.514273 2.598213 2.999469 4.381754 15 H 2.492019 2.130167 3.492384 4.064662 5.445704 16 H 3.141131 2.165477 2.844144 2.985313 4.274876 17 H 3.049505 2.155928 2.933279 2.956681 4.301449 6 7 8 9 10 6 C 0.000000 7 C 1.393231 0.000000 8 C 2.413156 1.386366 0.000000 9 H 3.400440 2.155792 1.081971 0.000000 10 H 2.143410 1.083259 2.145736 2.491288 0.000000 11 H 1.081695 2.156254 3.395710 4.300024 2.476342 12 Br 2.866763 4.168434 4.686659 5.768318 5.010057 13 H 3.390364 3.864080 3.401536 4.287228 4.947287 14 C 5.228780 5.002402 3.851941 4.140859 5.956346 15 H 6.221991 5.858041 4.603364 4.675928 6.743199 16 H 5.190008 5.102533 4.090737 4.492000 6.074877 17 H 5.316757 5.296599 4.279879 4.714422 6.307575 11 12 13 14 15 11 H 0.000000 12 Br 2.969148 0.000000 13 H 4.277859 2.950153 0.000000 14 C 6.283484 5.586732 2.656232 0.000000 15 H 7.290441 6.671489 3.733088 1.087779 0.000000 16 H 6.196492 5.325770 2.554832 1.092474 1.785478 17 H 6.328037 5.252848 2.345893 1.093713 1.774266 16 17 16 H 0.000000 17 H 1.762115 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9463945 0.4759482 0.3852624 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4251596975 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.34D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001770 -0.001144 0.000249 Rot= 1.000000 0.000113 -0.000096 0.000030 Ang= 0.02 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) = -2958.54923506 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000621668 0.001004748 0.001438295 2 6 0.000651337 -0.000783109 -0.001571208 3 6 0.000478738 -0.001476064 -0.000805010 4 6 -0.000487186 0.001264389 0.000930325 5 6 -0.000003527 0.000002682 -0.000007529 6 6 -0.000002957 0.000000453 0.000008117 7 6 -0.000008912 -0.000010737 -0.000003771 8 6 0.000008910 0.000002262 0.000005660 9 1 -0.000008284 -0.000000783 -0.000000913 10 1 0.000003167 0.000001978 0.000000274 11 1 0.000000697 -0.000000889 -0.000001442 12 35 0.000002200 0.000000667 0.000000279 13 1 -0.000002657 0.000002599 0.000002922 14 6 -0.000008033 -0.000005663 0.000003305 15 1 -0.000002152 -0.000000252 0.000001292 16 1 -0.000000716 0.000000942 0.000001861 17 1 0.000001042 -0.000003224 -0.000002458 ------------------------------------------------------------------- Cartesian Forces: Max 0.001571208 RMS 0.000499591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001575920 RMS 0.000273199 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.60D-07 DEPred=-5.13D-07 R= 8.96D-01 Trust test= 8.96D-01 RLast= 1.47D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00132 0.01292 0.01732 0.01985 0.02109 Eigenvalues --- 0.02256 0.02361 0.02562 0.02656 0.02912 Eigenvalues --- 0.02993 0.05789 0.06458 0.12437 0.13087 Eigenvalues --- 0.13705 0.14256 0.15136 0.15273 0.15589 Eigenvalues --- 0.16823 0.18721 0.20520 0.21537 0.22547 Eigenvalues --- 0.23097 0.24073 0.24687 0.30895 0.32252 Eigenvalues --- 0.32917 0.34178 0.34617 0.35550 0.35769 Eigenvalues --- 0.35919 0.36206 0.36387 0.42747 0.43683 Eigenvalues --- 0.46924 0.47804 0.48806 0.913011000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.51037511D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90751 0.09249 Iteration 1 RMS(Cart)= 0.00026162 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000014 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29443 -0.00001 0.00001 -0.00001 -0.00000 2.29443 R2 2.83932 -0.00000 0.00001 -0.00002 -0.00001 2.83931 R3 2.86156 -0.00000 -0.00003 0.00000 -0.00002 2.86154 R4 2.64090 -0.00001 -0.00001 -0.00001 -0.00002 2.64089 R5 2.64110 -0.00000 0.00001 -0.00000 0.00001 2.64110 R6 2.62077 -0.00000 0.00001 -0.00001 -0.00000 2.62077 R7 2.04230 -0.00000 -0.00000 0.00001 0.00001 2.04231 R8 2.62141 0.00001 0.00001 0.00001 0.00002 2.62143 R9 3.62564 0.00000 -0.00001 0.00001 0.00000 3.62565 R10 2.63282 0.00001 -0.00000 0.00000 0.00000 2.63283 R11 2.04411 0.00000 -0.00000 0.00000 0.00000 2.04411 R12 2.61985 -0.00001 -0.00001 -0.00001 -0.00002 2.61983 R13 2.04706 0.00000 0.00000 -0.00000 -0.00000 2.04706 R14 2.04463 0.00001 0.00000 0.00001 0.00001 2.04464 R15 2.05560 0.00000 0.00001 -0.00000 0.00001 2.05561 R16 2.06448 0.00000 -0.00001 0.00001 -0.00000 2.06447 R17 2.06682 0.00000 0.00001 0.00001 0.00002 2.06684 A1 2.09712 -0.00002 -0.00007 0.00000 -0.00006 2.09706 A2 2.11052 0.00000 -0.00002 -0.00001 -0.00003 2.11049 A3 2.07546 0.00003 0.00009 0.00001 0.00010 2.07555 A4 2.12713 0.00001 0.00004 0.00001 0.00005 2.12718 A5 2.06984 -0.00002 -0.00004 -0.00005 -0.00009 2.06975 A6 2.08551 0.00003 -0.00001 0.00004 0.00003 2.08554 A7 2.08537 -0.00002 0.00001 -0.00003 -0.00002 2.08534 A8 2.11087 0.00001 0.00002 -0.00002 -0.00001 2.11086 A9 2.08694 0.00001 -0.00003 0.00005 0.00003 2.08696 A10 2.11820 -0.00000 -0.00001 -0.00000 -0.00001 2.11819 A11 2.08108 0.00000 -0.00000 0.00002 0.00002 2.08110 A12 2.08391 -0.00000 0.00001 -0.00002 -0.00001 2.08390 A13 2.07594 0.00001 0.00000 0.00002 0.00002 2.07597 A14 2.10084 -0.00000 0.00001 -0.00003 -0.00002 2.10082 A15 2.10640 -0.00000 -0.00001 0.00000 -0.00000 2.10639 A16 2.10299 -0.00000 0.00000 -0.00002 -0.00002 2.10297 A17 2.08312 -0.00000 -0.00000 -0.00001 -0.00001 2.08311 A18 2.09706 0.00001 -0.00000 0.00004 0.00003 2.09709 A19 2.09823 -0.00001 0.00000 -0.00001 -0.00000 2.09823 A20 2.06935 -0.00000 0.00000 -0.00004 -0.00004 2.06931 A21 2.11560 0.00001 -0.00001 0.00005 0.00005 2.11565 A22 1.89881 -0.00000 0.00000 -0.00001 -0.00001 1.89880 A23 1.94285 -0.00000 0.00006 0.00000 0.00006 1.94291 A24 1.92820 -0.00000 -0.00003 -0.00004 -0.00008 1.92812 A25 1.91909 -0.00000 0.00001 0.00000 0.00001 1.91910 A26 1.89969 0.00000 -0.00006 0.00004 -0.00002 1.89967 A27 1.87480 0.00000 0.00002 0.00001 0.00003 1.87483 D1 2.82743 0.00158 -0.00000 0.00000 0.00000 2.82743 D2 -0.27365 0.00100 0.00005 0.00009 0.00014 -0.27351 D3 -0.30036 0.00084 -0.00002 0.00006 0.00004 -0.30032 D4 2.88174 0.00027 0.00003 0.00015 0.00018 2.88192 D5 0.12425 -0.00037 0.00049 0.00003 0.00051 0.12476 D6 2.24165 -0.00037 0.00053 0.00002 0.00056 2.24221 D7 -1.96011 -0.00037 0.00058 0.00000 0.00058 -1.95953 D8 -3.03126 0.00037 0.00050 -0.00003 0.00047 -3.03078 D9 -0.91385 0.00037 0.00055 -0.00003 0.00052 -0.91334 D10 1.16757 0.00037 0.00060 -0.00005 0.00054 1.16812 D11 -3.10248 -0.00031 0.00009 0.00010 0.00019 -3.10229 D12 0.03319 -0.00034 0.00007 0.00016 0.00023 0.03342 D13 -0.00175 0.00027 0.00003 0.00001 0.00005 -0.00170 D14 3.13392 0.00023 0.00001 0.00007 0.00008 3.13400 D15 3.11624 0.00029 -0.00007 -0.00013 -0.00021 3.11604 D16 -0.02258 0.00033 -0.00009 -0.00007 -0.00016 -0.02274 D17 0.01417 -0.00027 -0.00002 -0.00005 -0.00007 0.01410 D18 -3.12465 -0.00023 -0.00004 0.00002 -0.00002 -3.12467 D19 -0.00918 -0.00011 -0.00004 0.00003 -0.00001 -0.00919 D20 3.13224 -0.00007 -0.00003 0.00001 -0.00002 3.13222 D21 3.13826 -0.00008 -0.00001 -0.00004 -0.00005 3.13821 D22 -0.00351 -0.00004 -0.00001 -0.00005 -0.00006 -0.00357 D23 0.00756 -0.00005 0.00002 -0.00003 -0.00000 0.00756 D24 -3.13546 0.00002 0.00003 -0.00008 -0.00005 -3.13551 D25 -3.13385 -0.00009 0.00002 -0.00001 0.00001 -3.13384 D26 0.00630 -0.00002 0.00002 -0.00006 -0.00004 0.00627 D27 0.00505 0.00005 -0.00001 -0.00001 -0.00002 0.00503 D28 -3.14149 0.00009 0.00002 0.00000 0.00002 -3.14147 D29 -3.13510 -0.00002 -0.00001 0.00004 0.00003 -3.13507 D30 0.00154 0.00002 0.00001 0.00005 0.00007 0.00161 D31 -0.01591 0.00011 0.00001 0.00005 0.00006 -0.01585 D32 3.12283 0.00007 0.00003 -0.00002 0.00001 3.12285 D33 3.13067 0.00007 -0.00002 0.00003 0.00002 3.13069 D34 -0.01377 0.00003 0.00000 -0.00003 -0.00003 -0.01380 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001092 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.271297D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0807 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9186 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3864 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.082 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0937 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1562 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.924 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.915 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.8756 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5932 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4909 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4826 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9439 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5726 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3638 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.237 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3992 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9429 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3693 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6877 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4926 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.354 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1527 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2197 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.5649 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.2151 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7937 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.317 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.4775 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9558 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.8442 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4182 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 161.9999 -DE/DX = 0.0016 ! ! D2 D(1,2,3,8) -15.6791 -DE/DX = 0.001 ! ! D3 D(14,2,3,4) -17.2093 -DE/DX = 0.0008 ! ! D4 D(14,2,3,8) 165.1116 -DE/DX = 0.0003 ! ! D5 D(1,2,14,15) 7.1189 -DE/DX = -0.0004 ! ! D6 D(1,2,14,16) 128.437 -DE/DX = -0.0004 ! ! D7 D(1,2,14,17) -112.306 -DE/DX = -0.0004 ! ! D8 D(3,2,14,15) -173.6782 -DE/DX = 0.0004 ! ! D9 D(3,2,14,16) -52.36 -DE/DX = 0.0004 ! ! D10 D(3,2,14,17) 66.8969 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) -177.7588 -DE/DX = -0.0003 ! ! D12 D(2,3,4,13) 1.9016 -DE/DX = -0.0003 ! ! D13 D(8,3,4,5) -0.1001 -DE/DX = 0.0003 ! ! D14 D(8,3,4,13) 179.5603 -DE/DX = 0.0002 ! ! D15 D(2,3,8,7) 178.5477 -DE/DX = 0.0003 ! ! D16 D(2,3,8,9) -1.2935 -DE/DX = 0.0003 ! ! D17 D(4,3,8,7) 0.812 -DE/DX = -0.0003 ! ! D18 D(4,3,8,9) -179.0292 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) -0.5259 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.4641 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.809 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -0.201 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.4333 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.6488 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.5566 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.3612 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.2895 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.994 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.6281 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0884 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.9116 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 178.9253 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.3742 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.789 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01373589 RMS(Int)= 0.00897906 Iteration 2 RMS(Cart)= 0.00018519 RMS(Int)= 0.00897759 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00897759 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897759 Iteration 1 RMS(Cart)= 0.00787624 RMS(Int)= 0.00514643 Iteration 2 RMS(Cart)= 0.00451616 RMS(Int)= 0.00574136 Iteration 3 RMS(Cart)= 0.00258892 RMS(Int)= 0.00652071 Iteration 4 RMS(Cart)= 0.00148397 RMS(Int)= 0.00706525 Iteration 5 RMS(Cart)= 0.00085057 RMS(Int)= 0.00740196 Iteration 6 RMS(Cart)= 0.00048752 RMS(Int)= 0.00760187 Iteration 7 RMS(Cart)= 0.00027942 RMS(Int)= 0.00771852 Iteration 8 RMS(Cart)= 0.00016015 RMS(Int)= 0.00778603 Iteration 9 RMS(Cart)= 0.00009179 RMS(Int)= 0.00782493 Iteration 10 RMS(Cart)= 0.00005261 RMS(Int)= 0.00784729 Iteration 11 RMS(Cart)= 0.00003015 RMS(Int)= 0.00786013 Iteration 12 RMS(Cart)= 0.00001728 RMS(Int)= 0.00786749 Iteration 13 RMS(Cart)= 0.00000990 RMS(Int)= 0.00787172 Iteration 14 RMS(Cart)= 0.00000568 RMS(Int)= 0.00787414 Iteration 15 RMS(Cart)= 0.00000325 RMS(Int)= 0.00787553 Iteration 16 RMS(Cart)= 0.00000186 RMS(Int)= 0.00787632 Iteration 17 RMS(Cart)= 0.00000107 RMS(Int)= 0.00787678 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00787704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.010642 -1.358054 2.437937 2 6 0 -0.324443 -0.456472 2.000779 3 6 0 1.090888 -0.286195 2.475523 4 6 0 1.987580 0.570034 1.830814 5 6 0 3.289210 0.672195 2.298500 6 6 0 3.716432 -0.044430 3.406893 7 6 0 2.814276 -0.885472 4.055047 8 6 0 1.513375 -1.011640 3.592789 9 1 0 0.806778 -1.671186 4.078995 10 1 0 3.139347 -1.443804 4.924557 11 1 0 4.733587 0.052574 3.761934 12 35 0 4.521588 1.831964 1.394444 13 1 0 1.683236 1.147374 0.969374 14 6 0 -0.888458 0.538510 1.008344 15 1 0 -1.951912 0.345579 0.884683 16 1 0 -0.732494 1.566458 1.344145 17 1 0 -0.394944 0.432567 0.037931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214425 0.000000 3 C 2.359391 1.502510 0.000000 4 C 3.616001 2.535360 1.397438 0.000000 5 C 4.757109 3.797501 2.404677 1.386869 0.000000 6 C 5.000972 4.298326 2.796317 2.418785 1.387302 7 C 4.179519 3.775661 2.413317 2.783727 2.395276 8 C 2.797204 2.494049 1.397516 2.414771 2.768406 9 H 2.468631 2.659732 2.137766 3.386987 3.850204 10 H 4.838703 4.639088 3.396176 3.866956 3.375809 11 H 6.061272 5.380006 3.877999 3.396696 2.147509 12 Br 6.470755 5.393385 4.174330 2.864277 1.918629 13 H 3.961164 2.768915 2.162054 1.080752 2.138112 14 C 2.378155 1.514276 2.598184 2.991496 4.374390 15 H 2.490171 2.130167 3.491209 4.057727 5.438283 16 H 3.134728 2.165622 2.834971 2.937433 4.229019 17 H 3.057031 2.155953 2.943836 2.984921 4.329040 6 7 8 9 10 6 C 0.000000 7 C 1.393321 0.000000 8 C 2.413196 1.386342 0.000000 9 H 3.400610 2.155915 1.081979 0.000000 10 H 2.143497 1.083260 2.145730 2.491497 0.000000 11 H 1.081697 2.156294 3.395722 4.300199 2.476377 12 Br 2.866894 4.168715 4.687019 5.768769 5.010284 13 H 3.390543 3.864336 3.401837 4.287447 4.947517 14 C 5.224737 5.002036 3.853716 4.145538 5.957307 15 H 6.216412 5.855189 4.602618 4.677749 6.741171 16 H 5.161670 5.093185 4.092300 4.509002 6.072247 17 H 5.336745 5.307876 4.285375 4.711700 6.315940 11 12 13 14 15 11 H 0.000000 12 Br 2.969205 0.000000 13 H 4.278039 2.950524 0.000000 14 C 6.278996 5.575903 2.643074 0.000000 15 H 7.284252 6.661487 3.723486 1.087864 0.000000 16 H 6.165679 5.261027 2.480289 1.092595 1.785674 17 H 6.349364 5.288736 2.386916 1.093838 1.774459 16 17 16 H 0.000000 17 H 1.762341 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9524906 0.4759313 0.3847678 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4689996629 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.32D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.015834 0.038581 0.022461 Rot= 0.999994 -0.003220 -0.000674 -0.001358 Ang= -0.41 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) = -2958.54943118 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000219787 -0.000189023 -0.000629441 2 6 -0.001238089 0.002012675 0.003117290 3 6 -0.000138819 -0.000241569 -0.000615664 4 6 0.000245605 0.000116106 0.000219346 5 6 -0.000077698 0.000172981 0.000076973 6 6 -0.000095335 0.000124743 0.000099557 7 6 0.000032895 0.000061425 -0.000048487 8 6 0.000464243 -0.000848417 -0.000530877 9 1 -0.000043791 0.000056411 -0.000073214 10 1 0.000011349 -0.000000728 -0.000006014 11 1 0.000021731 -0.000034213 -0.000034025 12 35 0.000013262 0.000034824 0.000024504 13 1 0.000082030 -0.000176783 -0.000096027 14 6 0.000527885 -0.001022751 -0.001524473 15 1 0.000096590 -0.000018034 0.000059367 16 1 -0.000104655 -0.000288826 0.000128620 17 1 -0.000016990 0.000241180 -0.000167437 ------------------------------------------------------------------- Cartesian Forces: Max 0.003117290 RMS 0.000650532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252709 RMS 0.000275016 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00132 0.01293 0.01732 0.01984 0.02108 Eigenvalues --- 0.02256 0.02361 0.02562 0.02656 0.02912 Eigenvalues --- 0.02997 0.05790 0.06458 0.12437 0.13085 Eigenvalues --- 0.13704 0.14257 0.15135 0.15272 0.15589 Eigenvalues --- 0.16824 0.18706 0.20521 0.21532 0.22547 Eigenvalues --- 0.23095 0.24072 0.24683 0.30896 0.32248 Eigenvalues --- 0.32918 0.34178 0.34616 0.35550 0.35769 Eigenvalues --- 0.35916 0.36206 0.36386 0.42744 0.43682 Eigenvalues --- 0.46923 0.47803 0.48805 0.913001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42540448D-04 EMin= 1.31671689D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02793721 RMS(Int)= 0.00043523 Iteration 2 RMS(Cart)= 0.00068910 RMS(Int)= 0.00005746 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00005746 Iteration 1 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000170 Iteration 2 RMS(Cart)= 0.00000148 RMS(Int)= 0.00000189 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29493 -0.00021 0.00000 -0.00012 -0.00012 2.29481 R2 2.83933 0.00009 0.00000 0.00030 0.00030 2.83963 R3 2.86157 0.00008 0.00000 -0.00001 -0.00001 2.86156 R4 2.64078 0.00019 0.00000 0.00044 0.00044 2.64122 R5 2.64092 0.00005 0.00000 0.00062 0.00063 2.64155 R6 2.62080 -0.00005 0.00000 -0.00007 -0.00008 2.62073 R7 2.04233 -0.00004 0.00000 -0.00026 -0.00026 2.04206 R8 2.62162 -0.00007 0.00000 -0.00028 -0.00028 2.62134 R9 3.62568 0.00002 0.00000 0.00011 0.00011 3.62579 R10 2.63299 -0.00005 0.00000 0.00004 0.00004 2.63303 R11 2.04411 0.00001 0.00000 0.00003 0.00003 2.04414 R12 2.61981 0.00003 0.00000 -0.00038 -0.00038 2.61943 R13 2.04707 -0.00000 0.00000 -0.00001 -0.00001 2.04706 R14 2.04464 -0.00004 0.00000 -0.00005 -0.00005 2.04459 R15 2.05577 -0.00010 0.00000 -0.00031 -0.00031 2.05546 R16 2.06471 -0.00025 0.00000 0.00005 0.00005 2.06475 R17 2.06705 0.00012 0.00000 -0.00045 -0.00045 2.06660 A1 2.09746 0.00006 0.00000 0.00019 -0.00009 2.09737 A2 2.10978 -0.00020 0.00000 -0.00115 -0.00143 2.10835 A3 2.07541 0.00017 0.00000 0.00230 0.00202 2.07744 A4 2.12716 0.00022 0.00000 0.00163 0.00155 2.12871 A5 2.06980 -0.00002 0.00000 -0.00050 -0.00059 2.06921 A6 2.08622 -0.00021 0.00000 -0.00119 -0.00126 2.08496 A7 2.08494 0.00014 0.00000 0.00074 0.00073 2.08567 A8 2.11104 -0.00006 0.00000 0.00017 0.00017 2.11121 A9 2.08718 -0.00008 0.00000 -0.00088 -0.00088 2.08629 A10 2.11812 -0.00003 0.00000 0.00002 0.00001 2.11813 A11 2.08113 0.00004 0.00000 0.00006 0.00007 2.08120 A12 2.08393 -0.00002 0.00000 -0.00008 -0.00008 2.08386 A13 2.07610 -0.00000 0.00000 -0.00009 -0.00010 2.07600 A14 2.10075 -0.00001 0.00000 0.00003 0.00003 2.10078 A15 2.10633 0.00001 0.00000 0.00007 0.00008 2.10641 A16 2.10297 0.00004 0.00000 -0.00002 -0.00003 2.10294 A17 2.08313 -0.00003 0.00000 -0.00017 -0.00017 2.08296 A18 2.09708 -0.00001 0.00000 0.00019 0.00020 2.09728 A19 2.09788 0.00006 0.00000 0.00073 0.00074 2.09862 A20 2.06946 -0.00013 0.00000 -0.00153 -0.00153 2.06793 A21 2.11584 0.00007 0.00000 0.00081 0.00080 2.11664 A22 1.89872 -0.00012 0.00000 -0.00089 -0.00089 1.89783 A23 1.94292 -0.00032 0.00000 -0.00099 -0.00099 1.94193 A24 1.92810 0.00048 0.00000 0.00195 0.00195 1.93005 A25 1.91913 0.00004 0.00000 -0.00275 -0.00275 1.91638 A26 1.89973 -0.00005 0.00000 0.00257 0.00257 1.90230 A27 1.87484 -0.00003 0.00000 0.00018 0.00018 1.87502 D1 2.93215 0.00002 0.00000 0.00000 -0.00000 2.93215 D2 -0.20692 0.00014 0.00000 0.02395 0.02396 -0.18296 D3 -0.24423 0.00113 0.00000 0.04358 0.04359 -0.20064 D4 2.89989 0.00125 0.00000 0.06753 0.06755 2.96744 D5 0.10027 0.00061 0.00000 -0.00702 -0.00703 0.09323 D6 2.21771 0.00038 0.00000 -0.01166 -0.01167 2.20603 D7 -1.98402 0.00045 0.00000 -0.01080 -0.01081 -1.99483 D8 -3.00629 -0.00051 0.00000 -0.05094 -0.05093 -3.05722 D9 -0.88885 -0.00074 0.00000 -0.05559 -0.05558 -0.94442 D10 1.19261 -0.00067 0.00000 -0.05472 -0.05471 1.13790 D11 -3.12305 -0.00015 0.00000 0.00805 0.00806 -3.11499 D12 0.01047 -0.00007 0.00000 0.01162 0.01162 0.02210 D13 0.01600 -0.00027 0.00000 -0.01612 -0.01611 -0.00011 D14 -3.13367 -0.00020 0.00000 -0.01255 -0.01255 3.13697 D15 3.13551 0.00010 0.00000 -0.01108 -0.01106 3.12445 D16 -0.00075 -0.00001 0.00000 -0.01419 -0.01417 -0.01492 D17 -0.00362 0.00022 0.00000 0.01229 0.01228 0.00866 D18 -3.13988 0.00011 0.00000 0.00918 0.00917 -3.13071 D19 -0.01633 0.00015 0.00000 0.00949 0.00949 -0.00683 D20 3.12751 0.00012 0.00000 0.00717 0.00717 3.13467 D21 3.13323 0.00007 0.00000 0.00597 0.00598 3.13920 D22 -0.00612 0.00004 0.00000 0.00365 0.00365 -0.00247 D23 0.00397 0.00004 0.00000 0.00117 0.00117 0.00514 D24 -3.13432 -0.00005 0.00000 -0.00309 -0.00309 -3.13741 D25 -3.13987 0.00007 0.00000 0.00350 0.00350 -3.13636 D26 0.00503 -0.00002 0.00000 -0.00077 -0.00077 0.00427 D27 0.00870 -0.00010 0.00000 -0.00516 -0.00517 0.00354 D28 -3.13557 -0.00006 0.00000 -0.00543 -0.00542 -3.14099 D29 -3.13621 -0.00001 0.00000 -0.00088 -0.00088 -3.13709 D30 0.00271 0.00003 0.00000 -0.00114 -0.00114 0.00156 D31 -0.00884 -0.00003 0.00000 -0.00159 -0.00159 -0.01043 D32 3.12727 0.00008 0.00000 0.00160 0.00160 3.12887 D33 3.13545 -0.00007 0.00000 -0.00133 -0.00133 3.13412 D34 -0.01162 0.00004 0.00000 0.00186 0.00186 -0.00976 Item Value Threshold Converged? Maximum Force 0.001249 0.000450 NO RMS Force 0.000277 0.000300 YES Maximum Displacement 0.080982 0.001800 NO RMS Displacement 0.027933 0.001200 NO Predicted change in Energy=-1.234736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.023830 -1.327772 2.472389 2 6 0 -0.336378 -0.430116 2.029337 3 6 0 1.081816 -0.263589 2.497318 4 6 0 1.980481 0.586906 1.847279 5 6 0 3.286874 0.677694 2.303773 6 6 0 3.720996 -0.053266 3.399869 7 6 0 2.821212 -0.898360 4.046090 8 6 0 1.514370 -1.009506 3.597538 9 1 0 0.808362 -1.670531 4.082525 10 1 0 3.153196 -1.471773 4.903077 11 1 0 4.742676 0.032793 3.744641 12 35 0 4.517425 1.838851 1.398891 13 1 0 1.673251 1.171414 0.991892 14 6 0 -0.885649 0.528193 0.993497 15 1 0 -1.940730 0.311636 0.841829 16 1 0 -0.762725 1.566760 1.309864 17 1 0 -0.357945 0.410666 0.042878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214359 0.000000 3 C 2.359417 1.502669 0.000000 4 C 3.616992 2.536792 1.397673 0.000000 5 C 4.757362 3.798752 2.405360 1.386829 0.000000 6 C 4.999795 4.299146 2.797159 2.418625 1.387151 7 C 4.176754 3.775834 2.413944 2.783454 2.395090 8 C 2.794586 2.494036 1.397847 2.414373 2.768075 9 H 2.463118 2.657939 2.137088 3.386180 3.849824 10 H 4.834928 4.639026 3.396763 3.866694 3.375568 11 H 6.059897 5.380831 3.878859 3.396579 2.147407 12 Br 6.471893 5.394913 4.174950 2.864351 1.918686 13 H 3.963842 2.771246 2.162253 1.080614 2.137422 14 C 2.377145 1.514272 2.599869 2.991169 4.375972 15 H 2.487386 2.129394 3.493897 4.057413 5.440508 16 H 3.130168 2.164931 2.857019 2.962111 4.263513 17 H 3.060733 2.157174 2.924347 2.958911 4.297401 6 7 8 9 10 6 C 0.000000 7 C 1.393340 0.000000 8 C 2.413019 1.386141 0.000000 9 H 3.400735 2.156187 1.081950 0.000000 10 H 2.143407 1.083255 2.145664 2.492199 0.000000 11 H 1.081714 2.156372 3.395583 4.300501 2.476315 12 Br 2.866761 4.168589 4.686740 5.768432 5.010057 13 H 3.389904 3.863924 3.401624 4.286806 4.947125 14 C 5.229713 5.009411 3.860782 4.152850 5.966318 15 H 6.223492 5.865789 4.612707 4.689201 6.754433 16 H 5.205415 5.138906 4.129862 4.542689 6.121952 17 H 5.303053 5.276959 4.261227 4.691524 6.284363 11 12 13 14 15 11 H 0.000000 12 Br 2.969028 0.000000 13 H 4.277319 2.949652 0.000000 14 C 6.284287 5.574530 2.638505 0.000000 15 H 7.291913 6.659616 3.717876 1.087702 0.000000 16 H 6.212136 5.287906 2.488249 1.092621 1.783841 17 H 6.313649 5.258110 2.367514 1.093599 1.775764 16 17 16 H 0.000000 17 H 1.762287 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9515589 0.4761304 0.3845262 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4448886450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.32D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.017869 0.024468 0.022820 Rot= 0.999999 -0.000568 -0.001299 0.000800 Ang= -0.19 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 Symmetry not 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) = -2958.54955464 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000377376 0.000723049 0.000869034 2 6 0.000323907 -0.000639047 -0.000843304 3 6 0.000315145 -0.000902402 -0.000582702 4 6 -0.000323613 0.000773458 0.000639520 5 6 0.000004977 0.000011072 0.000002529 6 6 0.000011706 -0.000017117 0.000007590 7 6 0.000048511 0.000047451 -0.000000866 8 6 -0.000071735 -0.000015095 -0.000056265 9 1 0.000025752 -0.000000169 0.000010636 10 1 -0.000006375 -0.000010628 -0.000001364 11 1 -0.000004403 0.000002570 0.000003271 12 35 -0.000005476 -0.000000798 0.000001914 13 1 -0.000021066 0.000005868 -0.000023398 14 6 0.000074110 0.000016805 -0.000023581 15 1 0.000001903 -0.000006535 -0.000003969 16 1 -0.000005377 0.000000839 0.000004312 17 1 0.000009409 0.000010676 -0.000003358 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902402 RMS 0.000314128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001012613 RMS 0.000178015 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-04 DEPred=-1.23D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.0571D-01 3.9698D-01 Trust test= 1.00D+00 RLast= 1.32D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.01302 0.01732 0.01980 0.02109 Eigenvalues --- 0.02256 0.02359 0.02562 0.02647 0.02904 Eigenvalues --- 0.02987 0.05790 0.06459 0.12437 0.13087 Eigenvalues --- 0.13690 0.14256 0.15136 0.15283 0.15588 Eigenvalues --- 0.16823 0.18720 0.20526 0.21537 0.22553 Eigenvalues --- 0.23099 0.24086 0.24687 0.30896 0.32254 Eigenvalues --- 0.32938 0.34183 0.34618 0.35550 0.35769 Eigenvalues --- 0.35918 0.36206 0.36393 0.42767 0.43687 Eigenvalues --- 0.46924 0.47804 0.48806 0.913031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.51607568D-07 EMin= 1.31732884D-03 Quartic linear search produced a step of 0.01885. Iteration 1 RMS(Cart)= 0.00195315 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000109 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000109 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29481 -0.00000 -0.00000 -0.00005 -0.00005 2.29476 R2 2.83963 -0.00004 0.00001 -0.00004 -0.00003 2.83960 R3 2.86156 0.00000 -0.00000 0.00008 0.00008 2.86164 R4 2.64122 -0.00003 0.00001 -0.00000 0.00001 2.64123 R5 2.64155 -0.00004 0.00001 -0.00012 -0.00011 2.64144 R6 2.62073 0.00001 -0.00000 -0.00001 -0.00002 2.62071 R7 2.04206 0.00003 -0.00000 0.00004 0.00003 2.04209 R8 2.62134 0.00000 -0.00001 0.00002 0.00001 2.62135 R9 3.62579 -0.00000 0.00000 -0.00002 -0.00002 3.62577 R10 2.63303 -0.00001 0.00000 -0.00005 -0.00005 2.63298 R11 2.04414 -0.00000 0.00000 -0.00001 -0.00001 2.04413 R12 2.61943 0.00005 -0.00001 0.00012 0.00012 2.61954 R13 2.04706 0.00000 -0.00000 0.00001 0.00001 2.04706 R14 2.04459 -0.00001 -0.00000 -0.00002 -0.00002 2.04457 R15 2.05546 -0.00000 -0.00001 0.00000 -0.00000 2.05545 R16 2.06475 0.00000 0.00000 0.00007 0.00007 2.06482 R17 2.06660 0.00001 -0.00001 -0.00006 -0.00007 2.06653 A1 2.09737 0.00009 -0.00000 0.00027 0.00027 2.09764 A2 2.10835 0.00008 -0.00003 0.00031 0.00028 2.10863 A3 2.07744 -0.00016 0.00004 -0.00058 -0.00055 2.07689 A4 2.12871 -0.00010 0.00003 -0.00031 -0.00029 2.12843 A5 2.06921 0.00009 -0.00001 0.00029 0.00028 2.06949 A6 2.08496 0.00002 -0.00002 0.00003 0.00000 2.08496 A7 2.08567 0.00001 0.00001 0.00003 0.00005 2.08572 A8 2.11121 -0.00002 0.00000 -0.00010 -0.00010 2.11111 A9 2.08629 0.00001 -0.00002 0.00007 0.00005 2.08635 A10 2.11813 -0.00001 0.00000 -0.00000 -0.00000 2.11812 A11 2.08120 -0.00000 0.00000 -0.00000 0.00000 2.08120 A12 2.08386 0.00001 -0.00000 0.00000 0.00000 2.08386 A13 2.07600 -0.00001 -0.00000 -0.00006 -0.00007 2.07593 A14 2.10078 0.00001 0.00000 0.00003 0.00003 2.10081 A15 2.10641 0.00000 0.00000 0.00003 0.00003 2.10644 A16 2.10294 0.00002 -0.00000 0.00008 0.00008 2.10302 A17 2.08296 0.00000 -0.00000 0.00003 0.00003 2.08299 A18 2.09728 -0.00002 0.00000 -0.00012 -0.00011 2.09717 A19 2.09862 -0.00003 0.00001 -0.00007 -0.00006 2.09855 A20 2.06793 0.00004 -0.00003 0.00024 0.00021 2.06814 A21 2.11664 -0.00001 0.00002 -0.00016 -0.00015 2.11649 A22 1.89783 -0.00000 -0.00002 0.00006 0.00004 1.89787 A23 1.94193 -0.00000 -0.00002 -0.00047 -0.00049 1.94144 A24 1.93005 0.00001 0.00004 0.00040 0.00043 1.93048 A25 1.91638 0.00000 -0.00005 -0.00012 -0.00017 1.91622 A26 1.90230 0.00000 0.00005 0.00022 0.00026 1.90256 A27 1.87502 -0.00000 0.00000 -0.00008 -0.00007 1.87495 D1 2.93215 0.00101 -0.00000 0.00000 0.00000 2.93215 D2 -0.18296 0.00064 0.00045 -0.00027 0.00018 -0.18277 D3 -0.20064 0.00056 0.00082 -0.00042 0.00041 -0.20023 D4 2.96744 0.00019 0.00127 -0.00068 0.00059 2.96803 D5 0.09323 -0.00023 -0.00013 -0.00443 -0.00456 0.08867 D6 2.20603 -0.00023 -0.00022 -0.00483 -0.00505 2.20098 D7 -1.99483 -0.00024 -0.00020 -0.00497 -0.00518 -2.00000 D8 -3.05722 0.00022 -0.00096 -0.00401 -0.00497 -3.06219 D9 -0.94442 0.00022 -0.00105 -0.00441 -0.00546 -0.94988 D10 1.13790 0.00022 -0.00103 -0.00455 -0.00558 1.13232 D11 -3.11499 -0.00021 0.00015 -0.00041 -0.00026 -3.11524 D12 0.02210 -0.00023 0.00022 -0.00027 -0.00005 0.02205 D13 -0.00011 0.00016 -0.00030 -0.00013 -0.00044 -0.00055 D14 3.13697 0.00015 -0.00024 0.00001 -0.00023 3.13674 D15 3.12445 0.00020 -0.00021 0.00040 0.00019 3.12464 D16 -0.01492 0.00021 -0.00027 0.00026 -0.00001 -0.01493 D17 0.00866 -0.00016 0.00023 0.00014 0.00037 0.00903 D18 -3.13071 -0.00014 0.00017 0.00000 0.00018 -3.13053 D19 -0.00683 -0.00007 0.00018 0.00010 0.00027 -0.00656 D20 3.13467 -0.00004 0.00014 0.00011 0.00025 3.13492 D21 3.13920 -0.00005 0.00011 -0.00004 0.00007 3.13927 D22 -0.00247 -0.00002 0.00007 -0.00003 0.00004 -0.00243 D23 0.00514 -0.00004 0.00002 -0.00006 -0.00004 0.00510 D24 -3.13741 0.00001 -0.00006 0.00007 0.00002 -3.13740 D25 -3.13636 -0.00006 0.00007 -0.00008 -0.00002 -3.13638 D26 0.00427 -0.00001 -0.00001 0.00006 0.00004 0.00431 D27 0.00354 0.00004 -0.00010 0.00007 -0.00003 0.00351 D28 -3.14099 0.00005 -0.00010 -0.00009 -0.00019 -3.14118 D29 -3.13709 -0.00001 -0.00002 -0.00007 -0.00008 -3.13717 D30 0.00156 0.00001 -0.00002 -0.00023 -0.00025 0.00132 D31 -0.01043 0.00006 -0.00003 -0.00011 -0.00014 -0.01057 D32 3.12887 0.00004 0.00003 0.00003 0.00006 3.12893 D33 3.13412 0.00005 -0.00003 0.00005 0.00002 3.13415 D34 -0.00976 0.00003 0.00004 0.00019 0.00023 -0.00953 Item Value Threshold Converged? Maximum Force 0.000161 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.008089 0.001800 NO RMS Displacement 0.001953 0.001200 NO Predicted change in Energy=-2.738926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.024787 -1.327109 2.473151 2 6 0 -0.336841 -0.429929 2.029977 3 6 0 1.081457 -0.263785 2.497732 4 6 0 1.980059 0.586328 1.847097 5 6 0 3.286548 0.677302 2.303256 6 6 0 3.720966 -0.053358 3.399441 7 6 0 2.821316 -0.898256 4.046049 8 6 0 1.514289 -1.009543 3.597878 9 1 0 0.808535 -1.670451 4.083368 10 1 0 3.153485 -1.471611 4.903008 11 1 0 4.742707 0.032828 3.743986 12 35 0 4.516829 1.838255 1.397764 13 1 0 1.672556 1.170540 0.991585 14 6 0 -0.885019 0.528403 0.993519 15 1 0 -1.939029 0.309429 0.837944 16 1 0 -0.766003 1.566705 1.312365 17 1 0 -0.353664 0.414251 0.044569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214333 0.000000 3 C 2.359560 1.502653 0.000000 4 C 3.616943 2.536581 1.397678 0.000000 5 C 4.757534 3.798629 2.405388 1.386821 0.000000 6 C 5.000262 4.299190 2.797207 2.418622 1.387157 7 C 4.177370 3.775954 2.413907 2.783360 2.395026 8 C 2.795132 2.494183 1.397791 2.414328 2.768103 9 H 2.464092 2.658420 2.137157 3.386212 3.849843 10 H 4.835601 4.639157 3.396689 3.866605 3.375536 11 H 6.060399 5.380871 3.878902 3.396583 2.147429 12 Br 6.471900 5.394670 4.174959 2.864337 1.918677 13 H 3.963451 2.770818 2.162212 1.080630 2.137459 14 C 2.377345 1.514313 2.599470 2.990087 4.374877 15 H 2.487568 2.129460 3.493824 4.056391 5.439588 16 H 3.128667 2.164647 2.858128 2.964445 4.265685 17 H 3.062801 2.157491 2.921868 2.953808 4.292087 6 7 8 9 10 6 C 0.000000 7 C 1.393314 0.000000 8 C 2.413108 1.386203 0.000000 9 H 3.400735 2.156146 1.081938 0.000000 10 H 2.143406 1.083259 2.145654 2.492014 0.000000 11 H 1.081709 2.156364 3.395669 4.300471 2.476347 12 Br 2.866760 4.168534 4.686758 5.768443 5.010055 13 H 3.389938 3.863847 3.401554 4.286827 4.947053 14 C 5.228958 5.009013 3.860653 4.153342 5.966043 15 H 6.223217 5.866116 4.613277 4.690609 6.755038 16 H 5.207051 5.139836 4.130419 4.542776 6.122619 17 H 5.298721 5.273994 4.259395 4.691331 6.281799 11 12 13 14 15 11 H 0.000000 12 Br 2.969065 0.000000 13 H 4.277374 2.949697 0.000000 14 C 6.283467 5.573068 2.636955 0.000000 15 H 7.291583 6.657989 3.716001 1.087700 0.000000 16 H 6.213811 5.290496 2.491268 1.092657 1.783762 17 H 6.309055 5.251727 2.361013 1.093561 1.775898 16 17 16 H 0.000000 17 H 1.762237 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9513515 0.4762037 0.3845631 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4590805041 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.32D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001474 -0.000717 0.000443 Rot= 1.000000 0.000106 -0.000094 0.000056 Ang= 0.02 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) = -2958.54955491 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000384099 0.000735233 0.000894748 2 6 0.000386307 -0.000631674 -0.000942287 3 6 0.000308215 -0.000911617 -0.000599369 4 6 -0.000313652 0.000805499 0.000649271 5 6 0.000006512 0.000008232 -0.000006537 6 6 -0.000002604 -0.000007482 0.000004079 7 6 0.000013155 0.000007087 -0.000000333 8 6 -0.000018817 0.000000881 -0.000007115 9 1 0.000008124 -0.000001983 0.000004801 10 1 -0.000002626 -0.000003448 0.000000134 11 1 -0.000001248 0.000000127 0.000002246 12 35 -0.000002778 -0.000000534 -0.000000605 13 1 0.000001402 0.000002913 -0.000000945 14 6 0.000012312 -0.000000300 0.000009092 15 1 -0.000002240 -0.000000264 -0.000003684 16 1 -0.000002761 -0.000000654 0.000001006 17 1 -0.000005203 -0.000002016 -0.000004500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000942287 RMS 0.000324798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034739 RMS 0.000179319 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.70D-07 DEPred=-2.74D-07 R= 9.86D-01 Trust test= 9.86D-01 RLast= 1.27D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00139 0.01301 0.01732 0.01971 0.02112 Eigenvalues --- 0.02257 0.02357 0.02562 0.02644 0.02898 Eigenvalues --- 0.02977 0.05782 0.06463 0.12377 0.13086 Eigenvalues --- 0.13658 0.14258 0.14991 0.15221 0.15578 Eigenvalues --- 0.16823 0.18746 0.20551 0.21529 0.22567 Eigenvalues --- 0.23143 0.24138 0.24664 0.30823 0.32165 Eigenvalues --- 0.32948 0.34195 0.34614 0.35550 0.35770 Eigenvalues --- 0.35923 0.36205 0.36364 0.42595 0.43651 Eigenvalues --- 0.46855 0.47806 0.48809 0.912981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.33334474D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94077 0.05923 Iteration 1 RMS(Cart)= 0.00012387 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29476 0.00000 0.00000 -0.00000 -0.00000 2.29476 R2 2.83960 -0.00000 0.00000 -0.00001 -0.00001 2.83960 R3 2.86164 -0.00000 -0.00000 -0.00000 -0.00001 2.86163 R4 2.64123 -0.00001 -0.00000 -0.00001 -0.00001 2.64122 R5 2.64144 -0.00000 0.00001 -0.00001 -0.00001 2.64144 R6 2.62071 0.00000 0.00000 0.00000 0.00000 2.62071 R7 2.04209 0.00000 -0.00000 0.00001 0.00001 2.04210 R8 2.62135 0.00001 -0.00000 0.00002 0.00002 2.62137 R9 3.62577 -0.00000 0.00000 -0.00002 -0.00002 3.62576 R10 2.63298 -0.00000 0.00000 -0.00002 -0.00002 2.63297 R11 2.04413 -0.00000 0.00000 -0.00000 -0.00000 2.04413 R12 2.61954 0.00001 -0.00001 0.00003 0.00002 2.61956 R13 2.04706 0.00000 -0.00000 0.00000 0.00000 2.04707 R14 2.04457 -0.00000 0.00000 -0.00001 -0.00001 2.04456 R15 2.05545 0.00000 0.00000 0.00001 0.00001 2.05546 R16 2.06482 -0.00000 -0.00000 -0.00000 -0.00001 2.06482 R17 2.06653 0.00000 0.00000 0.00000 0.00001 2.06654 A1 2.09764 0.00000 -0.00002 0.00003 0.00002 2.09765 A2 2.10863 0.00000 -0.00002 0.00001 -0.00001 2.10862 A3 2.07689 0.00000 0.00003 -0.00004 -0.00001 2.07688 A4 2.12843 0.00000 0.00002 -0.00002 -0.00000 2.12842 A5 2.06949 -0.00000 -0.00002 0.00003 0.00001 2.06950 A6 2.08496 0.00001 -0.00000 -0.00001 -0.00001 2.08496 A7 2.08572 0.00000 -0.00000 0.00003 0.00002 2.08574 A8 2.11111 0.00000 0.00001 -0.00001 0.00000 2.11112 A9 2.08635 -0.00000 -0.00000 -0.00002 -0.00002 2.08632 A10 2.11812 -0.00000 0.00000 -0.00002 -0.00002 2.11810 A11 2.08120 -0.00000 -0.00000 -0.00000 -0.00000 2.08120 A12 2.08386 0.00001 -0.00000 0.00002 0.00002 2.08388 A13 2.07593 0.00000 0.00000 -0.00001 -0.00000 2.07593 A14 2.10081 0.00000 -0.00000 0.00002 0.00001 2.10083 A15 2.10644 -0.00000 -0.00000 -0.00001 -0.00001 2.10643 A16 2.10302 0.00000 -0.00000 0.00002 0.00001 2.10304 A17 2.08299 0.00000 -0.00000 0.00002 0.00002 2.08301 A18 2.09717 -0.00001 0.00001 -0.00004 -0.00004 2.09713 A19 2.09855 -0.00001 0.00000 -0.00001 -0.00001 2.09854 A20 2.06814 0.00001 -0.00001 0.00009 0.00007 2.06821 A21 2.11649 -0.00001 0.00001 -0.00007 -0.00006 2.11643 A22 1.89787 0.00000 -0.00000 -0.00001 -0.00001 1.89787 A23 1.94144 0.00000 0.00003 0.00002 0.00005 1.94148 A24 1.93048 0.00000 -0.00003 0.00003 -0.00000 1.93048 A25 1.91622 -0.00000 0.00001 -0.00002 -0.00001 1.91621 A26 1.90256 -0.00001 -0.00002 -0.00006 -0.00007 1.90249 A27 1.87495 0.00000 0.00000 0.00004 0.00004 1.87500 D1 2.93215 0.00103 -0.00000 0.00000 0.00000 2.93215 D2 -0.18277 0.00066 -0.00001 0.00000 -0.00001 -0.18278 D3 -0.20023 0.00055 -0.00002 0.00008 0.00006 -0.20018 D4 2.96803 0.00018 -0.00003 0.00008 0.00005 2.96808 D5 0.08867 -0.00024 0.00027 0.00003 0.00030 0.08898 D6 2.20098 -0.00024 0.00030 0.00002 0.00032 2.20130 D7 -2.00000 -0.00024 0.00031 0.00009 0.00040 -1.99960 D8 -3.06219 0.00024 0.00029 -0.00005 0.00025 -3.06194 D9 -0.94988 0.00024 0.00032 -0.00006 0.00026 -0.94962 D10 1.13232 0.00024 0.00033 0.00001 0.00034 1.13266 D11 -3.11524 -0.00021 0.00002 -0.00002 -0.00001 -3.11525 D12 0.02205 -0.00023 0.00000 0.00001 0.00001 0.02206 D13 -0.00055 0.00017 0.00003 -0.00002 0.00000 -0.00055 D14 3.13674 0.00015 0.00001 0.00001 0.00002 3.13677 D15 3.12464 0.00019 -0.00001 0.00002 0.00001 3.12464 D16 -0.01493 0.00022 0.00000 0.00002 0.00002 -0.01491 D17 0.00903 -0.00018 -0.00002 0.00002 -0.00000 0.00903 D18 -3.13053 -0.00015 -0.00001 0.00002 0.00001 -3.13052 D19 -0.00656 -0.00007 -0.00002 0.00001 -0.00000 -0.00656 D20 3.13492 -0.00005 -0.00001 0.00001 -0.00001 3.13492 D21 3.13927 -0.00005 -0.00000 -0.00002 -0.00002 3.13925 D22 -0.00243 -0.00003 -0.00000 -0.00003 -0.00003 -0.00246 D23 0.00510 -0.00004 0.00000 -0.00000 -0.00000 0.00510 D24 -3.13740 0.00001 -0.00000 0.00003 0.00003 -3.13736 D25 -3.13638 -0.00006 0.00000 0.00000 0.00000 -3.13638 D26 0.00431 -0.00001 -0.00000 0.00004 0.00004 0.00434 D27 0.00351 0.00004 0.00000 0.00000 0.00000 0.00351 D28 -3.14118 0.00006 0.00001 -0.00004 -0.00003 -3.14121 D29 -3.13717 -0.00001 0.00000 -0.00004 -0.00003 -3.13721 D30 0.00132 0.00001 0.00001 -0.00008 -0.00006 0.00126 D31 -0.01057 0.00007 0.00001 -0.00001 -0.00000 -0.01057 D32 3.12893 0.00004 -0.00000 -0.00001 -0.00001 3.12892 D33 3.13415 0.00005 -0.00000 0.00003 0.00003 3.13418 D34 -0.00953 0.00002 -0.00001 0.00003 0.00002 -0.00951 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000517 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.514788D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2143 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3977 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3868 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0927 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0936 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1857 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.8154 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.9968 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.9498 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5732 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4596 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5027 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.958 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5389 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3595 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2442 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3963 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9423 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3677 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.69 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4943 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3466 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1588 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2383 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.4955 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.266 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7402 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.2362 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.6084 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.7911 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.0087 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4268 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 167.9999 -DE/DX = 0.001 ! ! D2 D(1,2,3,8) -10.4721 -DE/DX = 0.0007 ! ! D3 D(14,2,3,4) -11.4725 -DE/DX = 0.0006 ! ! D4 D(14,2,3,8) 170.0556 -DE/DX = 0.0002 ! ! D5 D(1,2,14,15) 5.0805 -DE/DX = -0.0002 ! ! D6 D(1,2,14,16) 126.1069 -DE/DX = -0.0002 ! ! D7 D(1,2,14,17) -114.5918 -DE/DX = -0.0002 ! ! D8 D(3,2,14,15) -175.4506 -DE/DX = 0.0002 ! ! D9 D(3,2,14,16) -54.4242 -DE/DX = 0.0002 ! ! D10 D(3,2,14,17) 64.8771 -DE/DX = 0.0002 ! ! D11 D(2,3,4,5) -178.4904 -DE/DX = -0.0002 ! ! D12 D(2,3,4,13) 1.2633 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -0.0316 -DE/DX = 0.0002 ! ! D14 D(8,3,4,13) 179.7221 -DE/DX = 0.0002 ! ! D15 D(2,3,8,7) 179.0284 -DE/DX = 0.0002 ! ! D16 D(2,3,8,9) -0.8553 -DE/DX = 0.0002 ! ! D17 D(4,3,8,7) 0.5175 -DE/DX = -0.0002 ! ! D18 D(4,3,8,9) -179.3662 -DE/DX = -0.0001 ! ! D19 D(3,4,5,6) -0.3758 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.6179 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.867 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.1393 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.2924 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.7595 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.7013 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.2468 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.2011 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9766 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.7469 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0755 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.6057 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 179.2747 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.5734 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.5462 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371730 RMS(Int)= 0.00897724 Iteration 2 RMS(Cart)= 0.00018506 RMS(Int)= 0.00897576 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00897576 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897576 Iteration 1 RMS(Cart)= 0.00786101 RMS(Int)= 0.00514302 Iteration 2 RMS(Cart)= 0.00450490 RMS(Int)= 0.00573763 Iteration 3 RMS(Cart)= 0.00258104 RMS(Int)= 0.00651614 Iteration 4 RMS(Cart)= 0.00147864 RMS(Int)= 0.00705976 Iteration 5 RMS(Cart)= 0.00084706 RMS(Int)= 0.00739572 Iteration 6 RMS(Cart)= 0.00048524 RMS(Int)= 0.00759507 Iteration 7 RMS(Cart)= 0.00027796 RMS(Int)= 0.00771133 Iteration 8 RMS(Cart)= 0.00015923 RMS(Int)= 0.00777858 Iteration 9 RMS(Cart)= 0.00009121 RMS(Int)= 0.00781730 Iteration 10 RMS(Cart)= 0.00005225 RMS(Int)= 0.00783955 Iteration 11 RMS(Cart)= 0.00002993 RMS(Int)= 0.00785232 Iteration 12 RMS(Cart)= 0.00001715 RMS(Int)= 0.00785964 Iteration 13 RMS(Cart)= 0.00000982 RMS(Int)= 0.00786384 Iteration 14 RMS(Cart)= 0.00000563 RMS(Int)= 0.00786624 Iteration 15 RMS(Cart)= 0.00000322 RMS(Int)= 0.00786762 Iteration 16 RMS(Cart)= 0.00000185 RMS(Int)= 0.00786841 Iteration 17 RMS(Cart)= 0.00000106 RMS(Int)= 0.00786886 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00786912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.054615 -1.271321 2.535525 2 6 0 -0.338622 -0.428651 2.033016 3 6 0 1.085613 -0.277594 2.487691 4 6 0 1.976208 0.592808 1.853096 5 6 0 3.281797 0.687298 2.311148 6 6 0 3.720555 -0.053458 3.398865 7 6 0 2.825139 -0.908931 4.037456 8 6 0 1.519181 -1.023919 3.587108 9 1 0 0.815649 -1.689926 4.068838 10 1 0 3.159192 -1.486066 4.891142 11 1 0 4.741165 0.036438 3.745807 12 35 0 4.503515 1.870401 1.422870 13 1 0 1.663833 1.188528 1.007323 14 6 0 -0.877035 0.517270 0.980152 15 1 0 -1.941296 0.330745 0.854295 16 1 0 -0.715203 1.559861 1.264709 17 1 0 -0.371670 0.356516 0.023646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214600 0.000000 3 C 2.360160 1.502662 0.000000 4 C 3.623062 2.536571 1.397666 0.000000 5 C 4.763508 3.798702 2.405288 1.386832 0.000000 6 C 5.003079 4.299213 2.797033 2.418638 1.387212 7 C 4.176076 3.775955 2.413775 2.783403 2.395125 8 C 2.791319 2.494189 1.397748 2.414431 2.768241 9 H 2.454418 2.658520 2.137192 3.386338 3.850008 10 H 4.832310 4.639150 3.396574 3.866639 3.375636 11 H 6.063504 5.380911 3.878728 3.396600 2.147468 12 Br 6.480835 5.394832 4.174899 2.864370 1.918688 13 H 3.971929 2.770766 2.162254 1.080644 2.137522 14 C 2.376926 1.514325 2.599321 2.984750 4.369937 15 H 2.485830 2.129466 3.492883 4.051310 5.434175 16 H 3.121821 2.164784 2.848660 2.919775 4.222844 17 H 3.070147 2.157580 2.932113 2.985842 4.323182 6 7 8 9 10 6 C 0.000000 7 C 1.393342 0.000000 8 C 2.413147 1.386204 0.000000 9 H 3.400790 2.156151 1.081936 0.000000 10 H 2.143452 1.083262 2.145628 2.491974 0.000000 11 H 1.081709 2.156371 3.395692 4.300506 2.476378 12 Br 2.866848 4.168656 4.686925 5.768659 5.010189 13 H 3.390001 3.863893 3.401637 4.286932 4.947081 14 C 5.226255 5.008718 3.861779 4.156547 5.966601 15 H 6.219244 5.864146 4.612838 4.692243 6.753659 16 H 5.180093 5.130018 4.130609 4.557167 6.118793 17 H 5.320384 5.285037 4.263705 4.686281 6.289246 11 12 13 14 15 11 H 0.000000 12 Br 2.969164 0.000000 13 H 4.277450 2.949818 0.000000 14 C 6.280463 5.565724 2.628181 0.000000 15 H 7.287162 6.650519 3.708930 1.087788 0.000000 16 H 6.184546 5.230341 2.421558 1.092775 1.783948 17 H 6.332299 5.293118 2.408970 1.093682 1.776054 16 17 16 H 0.000000 17 H 1.762468 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9550830 0.4762176 0.3842612 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4878884995 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.29D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.014074 0.040757 0.021376 Rot= 0.999994 -0.003261 -0.000564 -0.001208 Ang= -0.40 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) = -2958.54961590 A.U. after 11 cycles NFock= 11 Conv=0.92D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000517335 -0.000658521 -0.001008205 2 6 -0.001450998 0.002687144 0.003352358 3 6 -0.000168372 0.000152299 -0.000122316 4 6 0.000280814 -0.000324682 -0.000205859 5 6 -0.000073298 0.000167532 0.000092080 6 6 -0.000070775 0.000132333 0.000111494 7 6 0.000013241 0.000037537 -0.000019091 8 6 0.000385655 -0.000854481 -0.000609443 9 1 -0.000027470 0.000040585 -0.000034527 10 1 0.000005718 -0.000008363 -0.000009532 11 1 0.000018861 -0.000036197 -0.000033891 12 35 0.000001120 0.000034060 0.000025178 13 1 0.000088671 -0.000178577 -0.000112321 14 6 0.000502993 -0.001137093 -0.001448517 15 1 0.000083526 -0.000001476 0.000047463 16 1 -0.000123234 -0.000295018 0.000142862 17 1 0.000016212 0.000242919 -0.000167735 ------------------------------------------------------------------- Cartesian Forces: Max 0.003352358 RMS 0.000738688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001166028 RMS 0.000288372 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00139 0.01303 0.01732 0.01971 0.02111 Eigenvalues --- 0.02257 0.02357 0.02563 0.02644 0.02899 Eigenvalues --- 0.02981 0.05782 0.06464 0.12378 0.13085 Eigenvalues --- 0.13656 0.14258 0.14991 0.15220 0.15577 Eigenvalues --- 0.16823 0.18727 0.20549 0.21523 0.22567 Eigenvalues --- 0.23141 0.24137 0.24655 0.30821 0.32160 Eigenvalues --- 0.32948 0.34195 0.34614 0.35549 0.35770 Eigenvalues --- 0.35920 0.36204 0.36363 0.42591 0.43650 Eigenvalues --- 0.46853 0.47805 0.48808 0.912981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.50064112D-04 EMin= 1.38989543D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02845424 RMS(Int)= 0.00047232 Iteration 2 RMS(Cart)= 0.00073822 RMS(Int)= 0.00005785 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00005785 Iteration 1 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29526 -0.00027 0.00000 -0.00025 -0.00025 2.29501 R2 2.83962 0.00007 0.00000 0.00035 0.00035 2.83997 R3 2.86166 0.00008 0.00000 -0.00015 -0.00015 2.86151 R4 2.64121 0.00011 0.00000 0.00013 0.00013 2.64134 R5 2.64136 0.00003 0.00000 0.00036 0.00037 2.64173 R6 2.62073 -0.00004 0.00000 0.00002 0.00002 2.62075 R7 2.04212 -0.00004 0.00000 -0.00017 -0.00017 2.04196 R8 2.62145 -0.00003 0.00000 -0.00005 -0.00006 2.62139 R9 3.62579 0.00001 0.00000 -0.00011 -0.00011 3.62568 R10 2.63303 -0.00002 0.00000 -0.00006 -0.00007 2.63297 R11 2.04413 0.00000 0.00000 0.00000 0.00000 2.04414 R12 2.61955 0.00001 0.00000 -0.00008 -0.00008 2.61947 R13 2.04707 -0.00000 0.00000 0.00003 0.00003 2.04710 R14 2.04456 -0.00002 0.00000 -0.00010 -0.00010 2.04446 R15 2.05562 -0.00009 0.00000 -0.00017 -0.00017 2.05545 R16 2.06505 -0.00026 0.00000 0.00004 0.00004 2.06509 R17 2.06676 0.00012 0.00000 -0.00048 -0.00048 2.06628 A1 2.09819 -0.00010 0.00000 0.00005 -0.00023 2.09795 A2 2.10764 -0.00005 0.00000 -0.00028 -0.00056 2.10708 A3 2.07667 0.00019 0.00000 0.00176 0.00147 2.07814 A4 2.12841 0.00015 0.00000 0.00117 0.00109 2.12950 A5 2.06954 -0.00004 0.00000 -0.00018 -0.00026 2.06928 A6 2.08518 -0.00011 0.00000 -0.00076 -0.00083 2.08434 A7 2.08557 0.00008 0.00000 0.00070 0.00069 2.08626 A8 2.11118 -0.00002 0.00000 0.00032 0.00032 2.11150 A9 2.08641 -0.00006 0.00000 -0.00099 -0.00099 2.08542 A10 2.11806 -0.00001 0.00000 -0.00011 -0.00012 2.11794 A11 2.08122 0.00002 0.00000 -0.00008 -0.00008 2.08114 A12 2.08390 -0.00001 0.00000 0.00020 0.00020 2.08410 A13 2.07597 -0.00000 0.00000 -0.00013 -0.00015 2.07582 A14 2.10080 -0.00000 0.00000 0.00021 0.00022 2.10102 A15 2.10641 0.00000 0.00000 -0.00007 -0.00006 2.10635 A16 2.10304 0.00002 0.00000 0.00016 0.00015 2.10319 A17 2.08302 -0.00001 0.00000 0.00013 0.00013 2.08315 A18 2.09712 -0.00001 0.00000 -0.00028 -0.00028 2.09684 A19 2.09842 0.00003 0.00000 0.00037 0.00037 2.09879 A20 2.06826 -0.00007 0.00000 -0.00019 -0.00020 2.06806 A21 2.11650 0.00004 0.00000 -0.00016 -0.00017 2.11633 A22 1.89778 -0.00008 0.00000 -0.00051 -0.00051 1.89727 A23 1.94149 -0.00032 0.00000 -0.00149 -0.00149 1.94000 A24 1.93046 0.00045 0.00000 0.00253 0.00253 1.93300 A25 1.91624 0.00002 0.00000 -0.00318 -0.00318 1.91306 A26 1.90254 -0.00004 0.00000 0.00235 0.00235 1.90489 A27 1.87501 -0.00003 0.00000 0.00034 0.00034 1.87535 D1 3.03687 -0.00054 0.00000 0.00000 -0.00000 3.03687 D2 -0.11620 -0.00021 0.00000 0.02384 0.02385 -0.09234 D3 -0.14415 0.00083 0.00000 0.04389 0.04389 -0.10026 D4 2.98597 0.00117 0.00000 0.06773 0.06774 3.05371 D5 0.06449 0.00073 0.00000 -0.01149 -0.01150 0.05299 D6 2.17680 0.00050 0.00000 -0.01672 -0.01672 2.16008 D7 -2.02409 0.00056 0.00000 -0.01560 -0.01560 -2.03969 D8 -3.03745 -0.00065 0.00000 -0.05563 -0.05563 -3.09308 D9 -0.92514 -0.00088 0.00000 -0.06086 -0.06086 -0.98600 D10 1.15715 -0.00082 0.00000 -0.05974 -0.05973 1.09742 D11 -3.13603 -0.00004 0.00000 0.00734 0.00735 -3.12868 D12 -0.00089 0.00005 0.00000 0.01133 0.01134 0.01045 D13 0.01714 -0.00038 0.00000 -0.01671 -0.01671 0.00043 D14 -3.13091 -0.00029 0.00000 -0.01272 -0.01272 3.13956 D15 -3.13909 -0.00001 0.00000 -0.01052 -0.01051 3.13358 D16 0.00706 -0.00013 0.00000 -0.01384 -0.01383 -0.00677 D17 -0.00868 0.00032 0.00000 0.01273 0.01272 0.00404 D18 3.13747 0.00020 0.00000 0.00941 0.00940 -3.13631 D19 -0.01370 0.00019 0.00000 0.00989 0.00989 -0.00381 D20 3.13021 0.00015 0.00000 0.00752 0.00752 3.13773 D21 3.13426 0.00010 0.00000 0.00595 0.00595 3.14021 D22 -0.00502 0.00006 0.00000 0.00358 0.00359 -0.00143 D23 0.00151 0.00006 0.00000 0.00116 0.00116 0.00267 D24 -3.13617 -0.00006 0.00000 -0.00278 -0.00278 -3.13894 D25 3.14078 0.00010 0.00000 0.00352 0.00353 -3.13887 D26 0.00311 -0.00002 0.00000 -0.00041 -0.00041 0.00270 D27 0.00718 -0.00012 0.00000 -0.00531 -0.00531 0.00188 D28 -3.13531 -0.00010 0.00000 -0.00604 -0.00604 -3.14135 D29 -3.13834 -0.00000 0.00000 -0.00136 -0.00136 -3.13970 D30 0.00235 0.00002 0.00000 -0.00209 -0.00209 0.00026 D31 -0.00356 -0.00007 0.00000 -0.00167 -0.00167 -0.00523 D32 3.13334 0.00006 0.00000 0.00175 0.00175 3.13509 D33 3.13894 -0.00009 0.00000 -0.00093 -0.00093 3.13801 D34 -0.00734 0.00004 0.00000 0.00249 0.00249 -0.00485 Item Value Threshold Converged? Maximum Force 0.001258 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.081465 0.001800 NO RMS Displacement 0.028452 0.001200 NO Predicted change in Energy=-1.275378D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.067581 -1.238136 2.569125 2 6 0 -0.350142 -0.400353 2.060863 3 6 0 1.076863 -0.254449 2.509106 4 6 0 1.969901 0.609490 1.868982 5 6 0 3.280072 0.692487 2.316081 6 6 0 3.724813 -0.062434 3.391520 7 6 0 2.831074 -0.921397 4.027696 8 6 0 1.519272 -1.021201 3.591053 9 1 0 0.816704 -1.688553 4.072207 10 1 0 3.171090 -1.513952 4.868388 11 1 0 4.749593 0.016446 3.728721 12 35 0 4.500471 1.876385 1.427176 13 1 0 1.655313 1.212300 1.029186 14 6 0 -0.873911 0.505919 0.966662 15 1 0 -1.928840 0.291361 0.811186 16 1 0 -0.749054 1.558415 1.232878 17 1 0 -0.332234 0.337671 0.031857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214467 0.000000 3 C 2.360060 1.502849 0.000000 4 C 3.623564 2.537558 1.397735 0.000000 5 C 4.763761 3.799722 2.405842 1.386843 0.000000 6 C 5.002564 4.300011 2.797707 2.418536 1.387181 7 C 4.174598 3.776249 2.414165 2.783034 2.394963 8 C 2.789839 2.494322 1.397943 2.414073 2.768158 9 H 2.452072 2.658288 2.137199 3.386009 3.849872 10 H 4.830012 4.639114 3.396814 3.866302 3.375577 11 H 6.062850 5.381706 3.879405 3.396618 2.147574 12 Br 6.481319 5.395697 4.175179 2.864263 1.918630 13 H 3.973688 2.772518 2.162433 1.080557 2.136854 14 C 2.376368 1.514245 2.600540 2.985326 4.371648 15 H 2.484246 2.128955 3.495010 4.052199 5.436761 16 H 3.115721 2.163669 2.872144 2.949204 4.261105 17 H 3.075977 2.159135 2.910829 2.957827 4.288628 6 7 8 9 10 6 C 0.000000 7 C 1.393307 0.000000 8 C 2.413185 1.386162 0.000000 9 H 3.400690 2.155968 1.081882 0.000000 10 H 2.143514 1.083280 2.145435 2.491490 0.000000 11 H 1.081711 2.156304 3.395679 4.300304 2.476415 12 Br 2.866935 4.168594 4.686782 5.768458 5.010347 13 H 3.389454 3.863436 3.401499 4.286978 4.946665 14 C 5.229839 5.013389 3.866115 4.161525 5.972049 15 H 6.224716 5.871414 4.619519 4.700247 6.762346 16 H 5.225167 5.174727 4.166619 4.588702 6.166352 17 H 5.282712 5.249619 4.235857 4.663697 6.252505 11 12 13 14 15 11 H 0.000000 12 Br 2.969603 0.000000 13 H 4.276928 2.948615 0.000000 14 C 6.284293 5.565449 2.626758 0.000000 15 H 7.293082 6.650397 3.706994 1.087697 0.000000 16 H 6.232336 5.262734 2.437677 1.092798 1.781894 17 H 6.292452 5.260190 2.389557 1.093427 1.777259 16 17 16 H 0.000000 17 H 1.762501 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542258 0.4763215 0.3841062 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4633103918 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.29D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.017342 0.025590 0.022131 Rot= 0.999999 -0.000507 -0.001270 0.000980 Ang= -0.19 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 Symmetry not 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) = -2958.54974363 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000125594 0.000395497 0.000418964 2 6 0.000128929 -0.000397439 -0.000363718 3 6 0.000109345 -0.000428614 -0.000243410 4 6 -0.000110609 0.000418483 0.000255463 5 6 -0.000038546 -0.000052274 0.000048604 6 6 0.000007240 0.000042680 -0.000010811 7 6 -0.000046568 -0.000033489 0.000000353 8 6 0.000062773 -0.000018611 -0.000013122 9 1 -0.000048218 0.000010644 -0.000026408 10 1 0.000015313 0.000021945 -0.000005636 11 1 0.000011889 0.000000754 -0.000021718 12 35 0.000019586 0.000008951 0.000005632 13 1 -0.000044711 -0.000011901 -0.000017397 14 6 -0.000029482 0.000004926 -0.000086364 15 1 0.000015452 -0.000003057 0.000029998 16 1 0.000013160 0.000014016 -0.000003060 17 1 0.000060040 0.000027487 0.000032630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428614 RMS 0.000153469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000483783 RMS 0.000089849 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.28D-04 DEPred=-1.28D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 9.0571D-01 4.2023D-01 Trust test= 1.00D+00 RLast= 1.40D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.01299 0.01732 0.01974 0.02107 Eigenvalues --- 0.02256 0.02357 0.02562 0.02639 0.02900 Eigenvalues --- 0.02988 0.05787 0.06457 0.12376 0.13090 Eigenvalues --- 0.13664 0.14258 0.14982 0.15222 0.15577 Eigenvalues --- 0.16826 0.18742 0.20556 0.21530 0.22571 Eigenvalues --- 0.23146 0.24153 0.24664 0.30823 0.32169 Eigenvalues --- 0.32969 0.34207 0.34616 0.35550 0.35770 Eigenvalues --- 0.35922 0.36205 0.36371 0.42603 0.43652 Eigenvalues --- 0.46856 0.47806 0.48809 0.912951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.02327282D-07 EMin= 1.38289062D-03 Quartic linear search produced a step of 0.02294. Iteration 1 RMS(Cart)= 0.00313561 RMS(Int)= 0.00001179 Iteration 2 RMS(Cart)= 0.00001215 RMS(Int)= 0.00000133 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000133 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29501 -0.00002 -0.00001 -0.00004 -0.00005 2.29496 R2 2.83997 -0.00007 0.00001 -0.00010 -0.00010 2.83988 R3 2.86151 0.00002 -0.00000 0.00007 0.00006 2.86157 R4 2.64134 0.00000 0.00000 0.00005 0.00005 2.64139 R5 2.64173 -0.00004 0.00001 -0.00008 -0.00007 2.64166 R6 2.62075 -0.00001 0.00000 -0.00003 -0.00003 2.62072 R7 2.04196 0.00002 -0.00000 0.00000 0.00000 2.04196 R8 2.62139 -0.00003 -0.00000 -0.00009 -0.00009 2.62130 R9 3.62568 0.00002 -0.00000 0.00012 0.00012 3.62580 R10 2.63297 0.00003 -0.00000 0.00006 0.00006 2.63303 R11 2.04414 0.00000 0.00000 0.00001 0.00001 2.04415 R12 2.61947 -0.00001 -0.00000 -0.00002 -0.00003 2.61944 R13 2.04710 -0.00001 0.00000 -0.00004 -0.00004 2.04707 R14 2.04446 0.00001 -0.00000 0.00004 0.00003 2.04449 R15 2.05545 -0.00002 -0.00000 -0.00007 -0.00007 2.05538 R16 2.06509 0.00001 0.00000 0.00015 0.00015 2.06524 R17 2.06628 -0.00000 -0.00001 -0.00011 -0.00012 2.06616 A1 2.09795 0.00002 -0.00001 0.00000 -0.00001 2.09794 A2 2.10708 0.00011 -0.00001 0.00044 0.00042 2.10750 A3 2.07814 -0.00013 0.00003 -0.00044 -0.00041 2.07773 A4 2.12950 -0.00009 0.00002 -0.00015 -0.00012 2.12937 A5 2.06928 0.00005 -0.00001 -0.00002 -0.00003 2.06925 A6 2.08434 0.00005 -0.00002 0.00016 0.00014 2.08448 A7 2.08626 -0.00004 0.00002 -0.00020 -0.00019 2.08608 A8 2.11150 -0.00002 0.00001 -0.00015 -0.00015 2.11135 A9 2.08542 0.00007 -0.00002 0.00035 0.00033 2.08575 A10 2.11794 0.00002 -0.00000 0.00011 0.00010 2.11804 A11 2.08114 0.00002 -0.00000 0.00007 0.00006 2.08121 A12 2.08410 -0.00004 0.00000 -0.00017 -0.00017 2.08394 A13 2.07582 0.00001 -0.00000 0.00004 0.00004 2.07586 A14 2.10102 -0.00002 0.00001 -0.00015 -0.00014 2.10087 A15 2.10635 0.00002 -0.00000 0.00011 0.00011 2.10645 A16 2.10319 -0.00001 0.00000 -0.00008 -0.00008 2.10312 A17 2.08315 -0.00002 0.00000 -0.00013 -0.00012 2.08303 A18 2.09684 0.00003 -0.00001 0.00021 0.00020 2.09704 A19 2.09879 -0.00002 0.00001 -0.00002 -0.00002 2.09877 A20 2.06806 -0.00005 -0.00000 -0.00035 -0.00035 2.06771 A21 2.11633 0.00006 -0.00000 0.00037 0.00037 2.11670 A22 1.89727 -0.00001 -0.00001 0.00018 0.00017 1.89744 A23 1.94000 0.00000 -0.00003 -0.00083 -0.00087 1.93913 A24 1.93300 -0.00004 0.00006 0.00034 0.00040 1.93340 A25 1.91306 0.00001 -0.00007 -0.00006 -0.00014 1.91292 A26 1.90489 0.00006 0.00005 0.00085 0.00090 1.90579 A27 1.87535 -0.00001 0.00001 -0.00046 -0.00045 1.87490 D1 3.03687 0.00048 -0.00000 0.00000 0.00000 3.03687 D2 -0.09234 0.00032 0.00055 0.00025 0.00079 -0.09155 D3 -0.10026 0.00027 0.00101 -0.00103 -0.00002 -0.10028 D4 3.05371 0.00010 0.00155 -0.00078 0.00077 3.05448 D5 0.05299 -0.00011 -0.00026 -0.00748 -0.00774 0.04525 D6 2.16008 -0.00011 -0.00038 -0.00796 -0.00834 2.15174 D7 -2.03969 -0.00015 -0.00036 -0.00885 -0.00921 -2.04889 D8 -3.09308 0.00010 -0.00128 -0.00645 -0.00772 -3.10080 D9 -0.98600 0.00011 -0.00140 -0.00692 -0.00832 -0.99432 D10 1.09742 0.00007 -0.00137 -0.00781 -0.00918 1.08824 D11 -3.12868 -0.00010 0.00017 0.00012 0.00029 -3.12839 D12 0.01045 -0.00010 0.00026 0.00015 0.00041 0.01085 D13 0.00043 0.00007 -0.00038 -0.00013 -0.00051 -0.00008 D14 3.13956 0.00006 -0.00029 -0.00010 -0.00039 3.13916 D15 3.13358 0.00009 -0.00024 -0.00019 -0.00043 3.13315 D16 -0.00677 0.00009 -0.00032 -0.00027 -0.00059 -0.00736 D17 0.00404 -0.00007 0.00029 0.00005 0.00034 0.00438 D18 -3.13631 -0.00007 0.00022 -0.00003 0.00018 -3.13613 D19 -0.00381 -0.00003 0.00023 0.00015 0.00037 -0.00344 D20 3.13773 -0.00002 0.00017 0.00017 0.00034 3.13807 D21 3.14021 -0.00002 0.00014 0.00012 0.00025 3.14046 D22 -0.00143 -0.00001 0.00008 0.00014 0.00022 -0.00121 D23 0.00267 -0.00002 0.00003 -0.00007 -0.00005 0.00262 D24 -3.13894 -0.00000 -0.00006 -0.00035 -0.00041 -3.13935 D25 -3.13887 -0.00003 0.00008 -0.00009 -0.00001 -3.13889 D26 0.00270 -0.00001 -0.00001 -0.00037 -0.00038 0.00232 D27 0.00188 0.00001 -0.00012 -0.00001 -0.00013 0.00174 D28 -3.14135 0.00003 -0.00014 0.00017 0.00004 -3.14132 D29 -3.13970 -0.00000 -0.00003 0.00026 0.00023 -3.13947 D30 0.00026 0.00001 -0.00005 0.00045 0.00040 0.00066 D31 -0.00523 0.00003 -0.00004 0.00002 -0.00002 -0.00524 D32 3.13509 0.00002 0.00004 0.00010 0.00014 3.13523 D33 3.13801 0.00002 -0.00002 -0.00016 -0.00018 3.13783 D34 -0.00485 0.00001 0.00006 -0.00008 -0.00002 -0.00488 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.012143 0.001800 NO RMS Displacement 0.003135 0.001200 NO Predicted change in Energy=-5.167098D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.068096 -1.237153 2.570617 2 6 0 -0.350502 -0.399977 2.061635 3 6 0 1.076528 -0.254095 2.509636 4 6 0 1.969635 0.609166 1.868633 5 6 0 3.279921 0.691862 2.315401 6 6 0 3.724791 -0.062851 3.390872 7 6 0 2.831035 -0.921407 4.027638 8 6 0 1.519040 -1.020806 3.591523 9 1 0 0.816077 -1.687600 4.072910 10 1 0 3.171304 -1.513714 4.868378 11 1 0 4.749829 0.015690 3.727386 12 35 0 4.500628 1.875123 1.425934 13 1 0 1.654772 1.211555 1.028637 14 6 0 -0.873585 0.505875 0.966712 15 1 0 -1.926628 0.286456 0.805599 16 1 0 -0.755480 1.558263 1.236732 17 1 0 -0.325865 0.343614 0.034447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214442 0.000000 3 C 2.359987 1.502798 0.000000 4 C 3.623464 2.537451 1.397764 0.000000 5 C 4.763559 3.799538 2.405723 1.386828 0.000000 6 C 5.002356 4.299830 2.797579 2.418551 1.387133 7 C 4.174426 3.776141 2.414111 2.783158 2.394972 8 C 2.789683 2.494228 1.397906 2.414165 2.768108 9 H 2.451509 2.657839 2.136960 3.385952 3.849832 10 H 4.829980 4.639109 3.396821 3.866406 3.375508 11 H 6.062672 5.381532 3.879284 3.396566 2.147449 12 Br 6.481300 5.395708 4.175217 2.864359 1.918693 13 H 3.973398 2.772227 2.162372 1.080557 2.137043 14 C 2.376656 1.514279 2.600213 2.984632 4.370946 15 H 2.484703 2.129082 3.494980 4.051549 5.436176 16 H 3.113090 2.163140 2.874226 2.954037 4.265987 17 H 3.079268 2.159404 2.906978 2.950267 4.280856 6 7 8 9 10 6 C 0.000000 7 C 1.393337 0.000000 8 C 2.413146 1.386148 0.000000 9 H 3.400823 2.156190 1.081899 0.000000 10 H 2.143449 1.083261 2.145529 2.492007 0.000000 11 H 1.081719 2.156403 3.395700 4.300580 2.476425 12 Br 2.866818 4.168571 4.686794 5.768483 5.010163 13 H 3.389578 3.863564 3.401506 4.286737 4.946774 14 C 5.229250 5.013044 3.865882 4.161101 5.971839 15 H 6.224483 5.871612 4.619841 4.700495 6.762817 16 H 5.228877 5.176969 4.167743 4.587955 6.168105 17 H 5.276231 5.245176 4.232979 4.662516 6.248740 11 12 13 14 15 11 H 0.000000 12 Br 2.969221 0.000000 13 H 4.276999 2.949078 0.000000 14 C 6.283660 5.564880 2.625720 0.000000 15 H 7.292821 6.649684 3.705669 1.087659 0.000000 16 H 6.236290 5.269048 2.443936 1.092877 1.781841 17 H 6.285540 5.251361 2.380054 1.093363 1.777747 16 17 16 H 0.000000 17 H 1.762223 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9544104 0.4763486 0.3841290 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4771454023 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.29D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001129 -0.000899 0.000621 Rot= 1.000000 0.000174 -0.000097 0.000136 Ang= 0.03 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) = -2958.54974412 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000177823 0.000403743 0.000403276 2 6 0.000170518 -0.000369064 -0.000401870 3 6 0.000148341 -0.000446716 -0.000308201 4 6 -0.000134656 0.000404401 0.000316673 5 6 -0.000019032 -0.000003277 -0.000000329 6 6 0.000008240 0.000001899 0.000001725 7 6 -0.000021087 -0.000004375 -0.000000309 8 6 0.000032136 0.000002158 0.000012138 9 1 -0.000011638 0.000001966 -0.000007696 10 1 0.000006155 0.000001648 -0.000000136 11 1 -0.000000439 -0.000000522 -0.000003210 12 35 0.000004852 0.000001589 0.000000775 13 1 -0.000009606 0.000002579 -0.000001027 14 6 0.000004922 0.000004798 -0.000030316 15 1 0.000002617 0.000000224 0.000008968 16 1 -0.000000758 0.000003355 0.000008172 17 1 -0.000002741 -0.000004406 0.000001368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000446716 RMS 0.000158806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000511952 RMS 0.000089013 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.86D-07 DEPred=-5.17D-07 R= 9.41D-01 Trust test= 9.41D-01 RLast= 2.08D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00162 0.01283 0.01732 0.01976 0.02108 Eigenvalues --- 0.02258 0.02353 0.02562 0.02623 0.02895 Eigenvalues --- 0.02986 0.05886 0.06426 0.12380 0.13087 Eigenvalues --- 0.13706 0.14225 0.14509 0.15223 0.15578 Eigenvalues --- 0.16809 0.18677 0.20333 0.21450 0.22517 Eigenvalues --- 0.22961 0.23579 0.24717 0.30932 0.32275 Eigenvalues --- 0.32538 0.34168 0.34617 0.35551 0.35772 Eigenvalues --- 0.35919 0.36188 0.36269 0.42571 0.43664 Eigenvalues --- 0.46763 0.47846 0.48799 0.912891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.96080765D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.86157 0.13843 Iteration 1 RMS(Cart)= 0.00048235 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29496 -0.00000 0.00001 -0.00002 -0.00001 2.29495 R2 2.83988 0.00000 0.00001 -0.00002 -0.00001 2.83987 R3 2.86157 0.00001 -0.00001 0.00009 0.00008 2.86165 R4 2.64139 0.00000 -0.00001 0.00004 0.00003 2.64142 R5 2.64166 0.00000 0.00001 -0.00003 -0.00002 2.64164 R6 2.62072 -0.00001 0.00000 -0.00003 -0.00003 2.62070 R7 2.04196 0.00001 -0.00000 0.00001 0.00001 2.04197 R8 2.62130 0.00000 0.00001 -0.00000 0.00001 2.62131 R9 3.62580 0.00000 -0.00002 0.00005 0.00003 3.62584 R10 2.63303 0.00001 -0.00001 0.00002 0.00001 2.63303 R11 2.04415 -0.00000 -0.00000 -0.00000 -0.00000 2.04415 R12 2.61944 -0.00001 0.00000 -0.00002 -0.00001 2.61943 R13 2.04707 0.00000 0.00000 -0.00000 0.00000 2.04707 R14 2.04449 0.00000 -0.00000 0.00001 0.00001 2.04450 R15 2.05538 -0.00000 0.00001 -0.00002 -0.00001 2.05537 R16 2.06524 0.00000 -0.00002 0.00001 -0.00001 2.06523 R17 2.06616 -0.00000 0.00002 -0.00002 -0.00000 2.06616 A1 2.09794 0.00002 0.00000 0.00009 0.00009 2.09804 A2 2.10750 -0.00001 -0.00006 0.00002 -0.00003 2.10747 A3 2.07773 -0.00002 0.00006 -0.00012 -0.00006 2.07767 A4 2.12937 -0.00003 0.00002 -0.00020 -0.00018 2.12919 A5 2.06925 0.00003 0.00000 0.00014 0.00014 2.06940 A6 2.08448 0.00001 -0.00002 0.00006 0.00004 2.08452 A7 2.08608 -0.00001 0.00003 -0.00007 -0.00004 2.08603 A8 2.11135 -0.00000 0.00002 -0.00005 -0.00003 2.11132 A9 2.08575 0.00001 -0.00005 0.00013 0.00008 2.08583 A10 2.11804 0.00000 -0.00001 0.00003 0.00002 2.11806 A11 2.08121 0.00001 -0.00001 0.00003 0.00002 2.08123 A12 2.08394 -0.00001 0.00002 -0.00006 -0.00004 2.08390 A13 2.07586 0.00000 -0.00000 0.00002 0.00001 2.07587 A14 2.10087 -0.00000 0.00002 -0.00004 -0.00002 2.10085 A15 2.10645 0.00000 -0.00002 0.00003 0.00001 2.10647 A16 2.10312 -0.00000 0.00001 -0.00003 -0.00002 2.10310 A17 2.08303 -0.00000 0.00002 -0.00004 -0.00003 2.08300 A18 2.09704 0.00001 -0.00003 0.00007 0.00004 2.09708 A19 2.09877 -0.00000 0.00000 -0.00001 -0.00000 2.09877 A20 2.06771 -0.00001 0.00005 -0.00013 -0.00009 2.06762 A21 2.11670 0.00002 -0.00005 0.00014 0.00009 2.11679 A22 1.89744 -0.00001 -0.00002 -0.00008 -0.00010 1.89734 A23 1.93913 -0.00001 0.00012 -0.00004 0.00008 1.93921 A24 1.93340 0.00000 -0.00006 -0.00004 -0.00009 1.93330 A25 1.91292 0.00000 0.00002 -0.00001 0.00001 1.91293 A26 1.90579 0.00000 -0.00012 0.00011 -0.00002 1.90577 A27 1.87490 0.00001 0.00006 0.00006 0.00013 1.87503 D1 3.03687 0.00051 -0.00000 0.00000 0.00000 3.03687 D2 -0.09155 0.00032 -0.00011 0.00012 0.00001 -0.09154 D3 -0.10028 0.00028 0.00000 0.00022 0.00022 -0.10006 D4 3.05448 0.00009 -0.00011 0.00034 0.00023 3.05471 D5 0.04525 -0.00011 0.00107 0.00018 0.00125 0.04651 D6 2.15174 -0.00012 0.00115 0.00009 0.00125 2.15299 D7 -2.04889 -0.00011 0.00127 0.00012 0.00140 -2.04750 D8 -3.10080 0.00012 0.00107 -0.00004 0.00103 -3.09977 D9 -0.99432 0.00012 0.00115 -0.00012 0.00103 -0.99329 D10 1.08824 0.00012 0.00127 -0.00010 0.00118 1.08941 D11 -3.12839 -0.00010 -0.00004 0.00003 -0.00001 -3.12840 D12 0.01085 -0.00011 -0.00006 0.00012 0.00006 0.01092 D13 -0.00008 0.00009 0.00007 -0.00009 -0.00002 -0.00010 D14 3.13916 0.00008 0.00005 0.00000 0.00005 3.13922 D15 3.13315 0.00010 0.00006 -0.00006 0.00000 3.13315 D16 -0.00736 0.00011 0.00008 -0.00009 -0.00001 -0.00737 D17 0.00438 -0.00009 -0.00005 0.00006 0.00001 0.00440 D18 -3.13613 -0.00007 -0.00003 0.00002 -0.00000 -3.13613 D19 -0.00344 -0.00003 -0.00005 0.00008 0.00003 -0.00342 D20 3.13807 -0.00002 -0.00005 0.00008 0.00003 3.13810 D21 3.14046 -0.00003 -0.00004 -0.00001 -0.00004 3.14042 D22 -0.00121 -0.00001 -0.00003 -0.00001 -0.00004 -0.00125 D23 0.00262 -0.00002 0.00001 -0.00004 -0.00003 0.00259 D24 -3.13935 0.00000 0.00006 -0.00010 -0.00005 -3.13940 D25 -3.13889 -0.00003 0.00000 -0.00004 -0.00004 -3.13892 D26 0.00232 -0.00001 0.00005 -0.00010 -0.00005 0.00227 D27 0.00174 0.00002 0.00002 0.00001 0.00003 0.00177 D28 -3.14132 0.00003 -0.00000 0.00001 0.00001 -3.14131 D29 -3.13947 -0.00000 -0.00003 0.00008 0.00004 -3.13942 D30 0.00066 0.00001 -0.00006 0.00008 0.00002 0.00068 D31 -0.00524 0.00003 0.00000 -0.00002 -0.00002 -0.00526 D32 3.13523 0.00002 -0.00002 0.00002 -0.00000 3.13523 D33 3.13783 0.00002 0.00003 -0.00003 0.00000 3.13783 D34 -0.00488 0.00001 0.00000 0.00001 0.00002 -0.00486 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002307 0.001800 NO RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-2.057640D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.068251 -1.237153 2.570462 2 6 0 -0.350529 -0.399968 2.061688 3 6 0 1.076474 -0.254169 2.509786 4 6 0 1.969461 0.609227 1.868766 5 6 0 3.279746 0.691976 2.315484 6 6 0 3.724741 -0.062804 3.390863 7 6 0 2.831092 -0.921477 4.027632 8 6 0 1.519091 -1.020939 3.591577 9 1 0 0.816127 -1.687793 4.072891 10 1 0 3.171494 -1.513812 4.868300 11 1 0 4.749805 0.015777 3.727285 12 35 0 4.500362 1.875424 1.426106 13 1 0 1.654427 1.211676 1.028872 14 6 0 -0.873380 0.505894 0.966604 15 1 0 -1.926686 0.287249 0.806192 16 1 0 -0.754259 1.558314 1.236038 17 1 0 -0.326309 0.342579 0.034142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214436 0.000000 3 C 2.360039 1.502793 0.000000 4 C 3.623423 2.537331 1.397779 0.000000 5 C 4.763573 3.799427 2.405691 1.386813 0.000000 6 C 5.002492 4.299793 2.797542 2.418556 1.387139 7 C 4.174671 3.776192 2.414093 2.783193 2.394989 8 C 2.789940 2.494322 1.397897 2.414197 2.768103 9 H 2.451785 2.657916 2.136904 3.385949 3.849831 10 H 4.830325 4.639220 3.396822 3.866442 3.375513 11 H 6.062825 5.381493 3.879245 3.396555 2.147441 12 Br 6.481291 5.395602 4.175229 2.864378 1.918709 13 H 3.973190 2.771995 2.162369 1.080562 2.137082 14 C 2.376668 1.514321 2.600199 2.984346 4.370647 15 H 2.484625 2.129039 3.494901 4.051259 5.435871 16 H 3.113505 2.163230 2.873867 2.952925 4.264849 17 H 3.078790 2.159376 2.907356 2.950849 4.281382 6 7 8 9 10 6 C 0.000000 7 C 1.393342 0.000000 8 C 2.413131 1.386140 0.000000 9 H 3.400851 2.156241 1.081905 0.000000 10 H 2.143437 1.083261 2.145549 2.492127 0.000000 11 H 1.081716 2.156412 3.395690 4.300630 2.476414 12 Br 2.866808 4.168579 4.686806 5.768498 5.010140 13 H 3.389617 3.863605 3.401520 4.286691 4.946815 14 C 5.229070 5.013023 3.865956 4.161216 5.971888 15 H 6.224283 5.871555 4.619860 4.700547 6.762838 16 H 5.228073 5.176593 4.167641 4.588144 6.167886 17 H 5.276639 5.245473 4.233204 4.662517 6.248991 11 12 13 14 15 11 H 0.000000 12 Br 2.969163 0.000000 13 H 4.277028 2.949187 0.000000 14 C 6.283453 5.564518 2.625226 0.000000 15 H 7.292600 6.649326 3.705202 1.087654 0.000000 16 H 6.235419 5.267611 2.442303 1.092874 1.781842 17 H 6.285939 5.252040 2.380784 1.093363 1.777731 16 17 16 H 0.000000 17 H 1.762302 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543010 0.4763690 0.3841375 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4787693564 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.29D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000124 0.000206 0.000026 Rot= 1.000000 -0.000034 0.000004 -0.000029 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) = -2958.54974414 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000172995 0.000402211 0.000418490 2 6 0.000174574 -0.000371596 -0.000426336 3 6 0.000147471 -0.000425658 -0.000328489 4 6 -0.000140701 0.000397148 0.000330722 5 6 -0.000002529 0.000000532 -0.000001863 6 6 0.000001829 0.000001160 -0.000000851 7 6 -0.000009100 -0.000003207 -0.000001044 8 6 0.000006915 0.000000140 0.000006847 9 1 -0.000003726 -0.000000263 -0.000002158 10 1 0.000002515 0.000000511 -0.000000377 11 1 -0.000000166 -0.000000243 -0.000000348 12 35 0.000001151 -0.000000498 0.000000806 13 1 -0.000000287 -0.000000641 0.000002182 14 6 -0.000003896 -0.000001014 0.000000386 15 1 -0.000000904 0.000000107 0.000001407 16 1 -0.000000585 0.000000506 -0.000000300 17 1 0.000000433 0.000000806 0.000000927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426336 RMS 0.000160584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512552 RMS 0.000088830 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.88D-08 DEPred=-2.06D-08 R= 9.15D-01 Trust test= 9.15D-01 RLast= 2.98D-03 DXMaxT set to 5.39D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00166 0.01309 0.01732 0.01967 0.02109 Eigenvalues --- 0.02255 0.02355 0.02563 0.02642 0.02905 Eigenvalues --- 0.02983 0.05900 0.06381 0.12294 0.12970 Eigenvalues --- 0.13192 0.13905 0.14296 0.15241 0.15578 Eigenvalues --- 0.16824 0.19079 0.20287 0.21382 0.22625 Eigenvalues --- 0.23075 0.24653 0.25501 0.31074 0.32121 Eigenvalues --- 0.33375 0.34177 0.34617 0.35551 0.35772 Eigenvalues --- 0.35920 0.36173 0.36608 0.42751 0.43648 Eigenvalues --- 0.46460 0.47806 0.48795 0.912811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.16300372D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.86094 0.12720 0.01186 Iteration 1 RMS(Cart)= 0.00006405 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29495 0.00000 0.00000 -0.00000 0.00000 2.29495 R2 2.83987 0.00000 0.00000 0.00000 0.00000 2.83987 R3 2.86165 0.00000 -0.00001 0.00001 -0.00000 2.86165 R4 2.64142 0.00000 -0.00000 0.00000 -0.00000 2.64142 R5 2.64164 0.00000 0.00000 0.00001 0.00001 2.64165 R6 2.62070 -0.00000 0.00000 -0.00001 -0.00000 2.62069 R7 2.04197 -0.00000 -0.00000 -0.00000 -0.00000 2.04196 R8 2.62131 0.00000 -0.00000 0.00000 0.00000 2.62131 R9 3.62584 0.00000 -0.00001 0.00001 0.00000 3.62584 R10 2.63303 0.00000 -0.00000 0.00001 0.00001 2.63304 R11 2.04415 -0.00000 0.00000 -0.00000 -0.00000 2.04415 R12 2.61943 -0.00001 0.00000 -0.00002 -0.00002 2.61941 R13 2.04707 0.00000 0.00000 0.00000 0.00000 2.04707 R14 2.04450 0.00000 -0.00000 0.00001 0.00000 2.04451 R15 2.05537 0.00000 0.00000 -0.00000 0.00000 2.05537 R16 2.06523 0.00000 -0.00000 0.00000 0.00000 2.06523 R17 2.06616 -0.00000 0.00000 -0.00000 -0.00000 2.06616 A1 2.09804 -0.00000 -0.00001 0.00000 -0.00001 2.09803 A2 2.10747 -0.00000 -0.00000 -0.00002 -0.00002 2.10745 A3 2.07767 0.00001 0.00001 0.00002 0.00003 2.07770 A4 2.12919 0.00001 0.00003 0.00000 0.00003 2.12922 A5 2.06940 -0.00001 -0.00002 -0.00002 -0.00004 2.06936 A6 2.08452 0.00000 -0.00001 0.00002 0.00001 2.08453 A7 2.08603 -0.00000 0.00001 -0.00002 -0.00001 2.08602 A8 2.11132 0.00000 0.00001 -0.00001 -0.00000 2.11132 A9 2.08583 0.00000 -0.00002 0.00003 0.00001 2.08584 A10 2.11806 -0.00000 -0.00000 0.00000 -0.00000 2.11806 A11 2.08123 0.00000 -0.00000 0.00002 0.00001 2.08124 A12 2.08390 -0.00000 0.00001 -0.00002 -0.00001 2.08389 A13 2.07587 0.00000 -0.00000 0.00001 0.00001 2.07588 A14 2.10085 -0.00000 0.00000 -0.00001 -0.00001 2.10084 A15 2.10647 -0.00000 -0.00000 0.00000 -0.00000 2.10646 A16 2.10310 -0.00000 0.00000 -0.00001 -0.00001 2.10309 A17 2.08300 -0.00000 0.00001 -0.00002 -0.00002 2.08298 A18 2.09708 0.00000 -0.00001 0.00003 0.00002 2.09711 A19 2.09877 -0.00000 0.00000 -0.00000 -0.00000 2.09877 A20 2.06762 -0.00000 0.00002 -0.00005 -0.00003 2.06759 A21 2.11679 0.00000 -0.00002 0.00005 0.00003 2.11683 A22 1.89734 -0.00000 0.00001 -0.00003 -0.00001 1.89732 A23 1.93921 0.00000 -0.00000 -0.00000 -0.00000 1.93921 A24 1.93330 -0.00000 0.00001 -0.00000 0.00001 1.93331 A25 1.91293 -0.00000 -0.00000 -0.00001 -0.00001 1.91293 A26 1.90577 0.00000 -0.00001 0.00003 0.00002 1.90579 A27 1.87503 -0.00000 -0.00001 0.00000 -0.00001 1.87502 D1 3.03687 0.00051 -0.00000 0.00000 0.00000 3.03687 D2 -0.09154 0.00033 -0.00001 -0.00004 -0.00005 -0.09159 D3 -0.10006 0.00027 -0.00003 -0.00001 -0.00004 -0.10010 D4 3.05471 0.00009 -0.00004 -0.00005 -0.00009 3.05462 D5 0.04651 -0.00012 -0.00008 0.00001 -0.00007 0.04643 D6 2.15299 -0.00012 -0.00007 -0.00002 -0.00009 2.15290 D7 -2.04750 -0.00012 -0.00009 -0.00001 -0.00010 -2.04759 D8 -3.09977 0.00012 -0.00005 0.00002 -0.00003 -3.09980 D9 -0.99329 0.00012 -0.00004 -0.00000 -0.00005 -0.99334 D10 1.08941 0.00012 -0.00005 0.00000 -0.00005 1.08936 D11 -3.12840 -0.00010 -0.00000 -0.00001 -0.00002 -3.12842 D12 0.01092 -0.00011 -0.00001 0.00000 -0.00001 0.01091 D13 -0.00010 0.00009 0.00001 0.00002 0.00003 -0.00007 D14 3.13922 0.00008 -0.00000 0.00004 0.00004 3.13925 D15 3.13315 0.00010 0.00000 0.00001 0.00002 3.13317 D16 -0.00737 0.00011 0.00001 0.00003 0.00004 -0.00733 D17 0.00440 -0.00009 -0.00001 -0.00002 -0.00003 0.00437 D18 -3.13613 -0.00007 -0.00000 -0.00001 -0.00001 -3.13614 D19 -0.00342 -0.00004 -0.00001 -0.00001 -0.00001 -0.00343 D20 3.13810 -0.00002 -0.00001 -0.00001 -0.00001 3.13808 D21 3.14042 -0.00002 0.00000 -0.00002 -0.00002 3.14040 D22 -0.00125 -0.00001 0.00000 -0.00002 -0.00002 -0.00127 D23 0.00259 -0.00002 0.00000 -0.00001 -0.00000 0.00259 D24 -3.13940 0.00001 0.00001 -0.00002 -0.00000 -3.13940 D25 -3.13892 -0.00003 0.00001 -0.00001 -0.00000 -3.13893 D26 0.00227 -0.00001 0.00001 -0.00002 -0.00000 0.00227 D27 0.00177 0.00002 -0.00000 0.00001 0.00001 0.00178 D28 -3.14131 0.00003 -0.00000 0.00001 0.00001 -3.14130 D29 -3.13942 -0.00001 -0.00001 0.00002 0.00001 -3.13941 D30 0.00068 0.00001 -0.00001 0.00001 0.00001 0.00069 D31 -0.00526 0.00003 0.00000 0.00001 0.00001 -0.00525 D32 3.13523 0.00002 -0.00000 -0.00001 -0.00001 3.13522 D33 3.13783 0.00002 0.00000 0.00001 0.00001 3.13784 D34 -0.00486 0.00001 -0.00000 -0.00001 -0.00001 -0.00487 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-1.737158D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2144 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5028 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3978 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3868 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3861 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0934 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2086 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.749 -DE/DX = 0.0 ! ! A3 A(3,2,14) 119.0419 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.9937 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5677 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4344 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5209 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9696 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5094 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3559 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2454 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3986 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9386 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3698 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6916 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4987 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3471 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1541 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2506 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.466 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.2834 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7094 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.1086 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.7702 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.6029 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.1928 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4311 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 173.9999 -DE/DX = 0.0005 ! ! D2 D(1,2,3,8) -5.2448 -DE/DX = 0.0003 ! ! D3 D(14,2,3,4) -5.7332 -DE/DX = 0.0003 ! ! D4 D(14,2,3,8) 175.0221 -DE/DX = 0.0001 ! ! D5 D(1,2,14,15) 2.6645 -DE/DX = -0.0001 ! ! D6 D(1,2,14,16) 123.3572 -DE/DX = -0.0001 ! ! D7 D(1,2,14,17) -117.3129 -DE/DX = -0.0001 ! ! D8 D(3,2,14,15) -177.6038 -DE/DX = 0.0001 ! ! D9 D(3,2,14,16) -56.9112 -DE/DX = 0.0001 ! ! D10 D(3,2,14,17) 62.4187 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) -179.2442 -DE/DX = -0.0001 ! ! D12 D(2,3,4,13) 0.6255 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -0.0057 -DE/DX = 0.0001 ! ! D14 D(8,3,4,13) 179.864 -DE/DX = 0.0001 ! ! D15 D(2,3,8,7) 179.5165 -DE/DX = 0.0001 ! ! D16 D(2,3,8,9) -0.4224 -DE/DX = 0.0001 ! ! D17 D(4,3,8,7) 0.2519 -DE/DX = -0.0001 ! ! D18 D(4,3,8,9) -179.687 -DE/DX = -0.0001 ! ! D19 D(3,4,5,6) -0.1957 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.7998 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.9327 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.0718 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1484 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.8743 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.8471 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.1302 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.1016 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9837 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.8756 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.039 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.3016 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.6355 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.7844 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.2785 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370553 RMS(Int)= 0.00897588 Iteration 2 RMS(Cart)= 0.00018496 RMS(Int)= 0.00897439 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00897439 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897439 Iteration 1 RMS(Cart)= 0.00785077 RMS(Int)= 0.00514064 Iteration 2 RMS(Cart)= 0.00449718 RMS(Int)= 0.00573501 Iteration 3 RMS(Cart)= 0.00257555 RMS(Int)= 0.00651292 Iteration 4 RMS(Cart)= 0.00147490 RMS(Int)= 0.00705590 Iteration 5 RMS(Cart)= 0.00084457 RMS(Int)= 0.00739132 Iteration 6 RMS(Cart)= 0.00048361 RMS(Int)= 0.00759026 Iteration 7 RMS(Cart)= 0.00027692 RMS(Int)= 0.00770624 Iteration 8 RMS(Cart)= 0.00015857 RMS(Int)= 0.00777330 Iteration 9 RMS(Cart)= 0.00009080 RMS(Int)= 0.00781190 Iteration 10 RMS(Cart)= 0.00005199 RMS(Int)= 0.00783407 Iteration 11 RMS(Cart)= 0.00002977 RMS(Int)= 0.00784678 Iteration 12 RMS(Cart)= 0.00001705 RMS(Int)= 0.00785407 Iteration 13 RMS(Cart)= 0.00000976 RMS(Int)= 0.00785825 Iteration 14 RMS(Cart)= 0.00000559 RMS(Int)= 0.00786064 Iteration 15 RMS(Cart)= 0.00000320 RMS(Int)= 0.00786201 Iteration 16 RMS(Cart)= 0.00000183 RMS(Int)= 0.00786279 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00786324 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.094174 -1.176063 2.629481 2 6 0 -0.351885 -0.398150 2.064356 3 6 0 1.080727 -0.267339 2.499031 4 6 0 1.966398 0.615793 1.874872 5 6 0 3.275724 0.701702 2.323810 6 6 0 3.724668 -0.063033 3.390466 7 6 0 2.834873 -0.931881 4.018746 8 6 0 1.523979 -1.034686 3.580180 9 1 0 0.822932 -1.706431 4.057482 10 1 0 3.176872 -1.527973 4.856105 11 1 0 4.748599 0.018969 3.729512 12 35 0 4.488334 1.906640 1.452474 13 1 0 1.646947 1.229662 1.044962 14 6 0 -0.867193 0.493333 0.953983 15 1 0 -1.930824 0.307347 0.822568 16 1 0 -0.705710 1.548411 1.189300 17 1 0 -0.346866 0.283698 0.015360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214704 0.000000 3 C 2.360718 1.502808 0.000000 4 C 3.625918 2.537404 1.397824 0.000000 5 C 4.766072 3.799544 2.405775 1.386816 0.000000 6 C 5.003915 4.299902 2.797646 2.418542 1.387129 7 C 4.174577 3.776233 2.414162 2.783117 2.394943 8 C 2.789004 2.494347 1.397919 2.414103 2.768053 9 H 2.448627 2.657884 2.136870 3.385857 3.849794 10 H 4.829443 4.639233 3.396883 3.866359 3.375462 11 H 6.064335 5.381605 3.879348 3.396547 2.147437 12 Br 6.484812 5.395755 4.175314 2.864414 1.918730 13 H 3.976425 2.772051 2.162391 1.080571 2.137079 14 C 2.376067 1.514335 2.600036 2.981991 4.368478 15 H 2.483027 2.129040 3.494314 4.048558 5.432990 16 H 3.106088 2.163335 2.864211 2.912035 4.225618 17 H 3.085936 2.159473 2.917240 2.986513 4.315880 6 7 8 9 10 6 C 0.000000 7 C 1.393330 0.000000 8 C 2.413117 1.386128 0.000000 9 H 3.400844 2.156231 1.081909 0.000000 10 H 2.143415 1.083263 2.145546 2.492123 0.000000 11 H 1.081717 2.156414 3.395683 4.300632 2.476403 12 Br 2.866811 4.168559 4.686782 5.768494 5.010110 13 H 3.389597 3.863525 3.401429 4.286598 4.946719 14 C 5.227923 5.012913 3.866453 4.162594 5.972159 15 H 6.222208 5.870529 4.619648 4.701399 6.762128 16 H 5.202897 5.166560 4.166559 4.599698 6.163119 17 H 5.299901 5.256253 4.236289 4.654868 6.255533 11 12 13 14 15 11 H 0.000000 12 Br 2.969164 0.000000 13 H 4.277011 2.949211 0.000000 14 C 6.282173 5.561259 2.621327 0.000000 15 H 7.290280 6.645307 3.701428 1.087737 0.000000 16 H 6.208169 5.213030 2.378535 1.092997 1.782032 17 H 6.311004 5.298905 2.435204 1.093481 1.777938 16 17 16 H 0.000000 17 H 1.762499 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9556686 0.4763870 0.3840228 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4876926744 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.011802 0.042874 0.020138 Rot= 0.999994 -0.003300 -0.000429 -0.001053 Ang= -0.40 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) = -2958.54967524 A.U. after 11 cycles NFock= 11 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000785363 -0.001192935 -0.001303063 2 6 -0.001598623 0.003447654 0.003457378 3 6 -0.000195303 0.000469045 0.000427057 4 6 0.000291799 -0.000715449 -0.000645795 5 6 -0.000073496 0.000157704 0.000106486 6 6 -0.000042480 0.000139829 0.000120124 7 6 -0.000017230 0.000007242 0.000010607 8 6 0.000304798 -0.000852633 -0.000679466 9 1 -0.000015550 0.000021568 -0.000000712 10 1 0.000003001 -0.000012431 -0.000011666 11 1 0.000015198 -0.000038747 -0.000034252 12 35 -0.000010132 0.000030786 0.000027494 13 1 0.000085959 -0.000176351 -0.000125831 14 6 0.000483246 -0.001244074 -0.001374548 15 1 0.000071161 0.000014092 0.000034113 16 1 -0.000128054 -0.000298136 0.000159280 17 1 0.000040342 0.000242835 -0.000167204 ------------------------------------------------------------------- Cartesian Forces: Max 0.003457378 RMS 0.000850646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001085139 RMS 0.000331858 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00166 0.01311 0.01732 0.01967 0.02109 Eigenvalues --- 0.02255 0.02355 0.02563 0.02643 0.02906 Eigenvalues --- 0.02988 0.05900 0.06381 0.12295 0.12968 Eigenvalues --- 0.13191 0.13906 0.14296 0.15240 0.15577 Eigenvalues --- 0.16824 0.19061 0.20283 0.21374 0.22626 Eigenvalues --- 0.23073 0.24643 0.25497 0.31069 0.32115 Eigenvalues --- 0.33376 0.34177 0.34616 0.35550 0.35771 Eigenvalues --- 0.35916 0.36173 0.36607 0.42746 0.43646 Eigenvalues --- 0.46457 0.47805 0.48794 0.912811000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.55779542D-04 EMin= 1.66445296D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02915567 RMS(Int)= 0.00051985 Iteration 2 RMS(Cart)= 0.00079250 RMS(Int)= 0.00005740 Iteration 3 RMS(Cart)= 0.00000055 RMS(Int)= 0.00005740 Iteration 1 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29546 -0.00032 0.00000 -0.00036 -0.00036 2.29510 R2 2.83990 0.00001 0.00000 0.00032 0.00032 2.84022 R3 2.86168 0.00007 0.00000 -0.00007 -0.00007 2.86161 R4 2.64150 0.00002 0.00000 0.00001 0.00001 2.64152 R5 2.64168 0.00001 0.00000 0.00028 0.00029 2.64197 R6 2.62070 -0.00002 0.00000 -0.00001 -0.00001 2.62069 R7 2.04198 -0.00003 0.00000 -0.00018 -0.00018 2.04180 R8 2.62129 0.00001 0.00000 -0.00007 -0.00008 2.62121 R9 3.62587 0.00000 0.00000 0.00004 0.00004 3.62591 R10 2.63301 0.00002 0.00000 0.00020 0.00020 2.63321 R11 2.04415 0.00000 0.00000 -0.00000 -0.00000 2.04414 R12 2.61940 -0.00001 0.00000 -0.00033 -0.00033 2.61907 R13 2.04707 -0.00000 0.00000 0.00000 0.00000 2.04707 R14 2.04451 -0.00000 0.00000 0.00003 0.00003 2.04454 R15 2.05552 -0.00008 0.00000 -0.00021 -0.00021 2.05531 R16 2.06546 -0.00027 0.00000 0.00015 0.00015 2.06561 R17 2.06638 0.00012 0.00000 -0.00061 -0.00061 2.06577 A1 2.09870 -0.00026 0.00000 -0.00048 -0.00076 2.09793 A2 2.10621 0.00013 0.00000 0.00055 0.00027 2.10648 A3 2.07743 0.00020 0.00000 0.00163 0.00135 2.07878 A4 2.12922 0.00007 0.00000 0.00087 0.00079 2.13001 A5 2.06939 -0.00007 0.00000 -0.00044 -0.00052 2.06887 A6 2.08431 0.00001 0.00000 0.00008 0.00000 2.08431 A7 2.08609 0.00000 0.00000 -0.00003 -0.00004 2.08606 A8 2.11127 0.00002 0.00000 0.00027 0.00027 2.11154 A9 2.08581 -0.00002 0.00000 -0.00022 -0.00022 2.08559 A10 2.11805 -0.00000 0.00000 0.00008 0.00007 2.11811 A11 2.08124 0.00000 0.00000 0.00006 0.00007 2.08131 A12 2.08389 -0.00000 0.00000 -0.00013 -0.00013 2.08376 A13 2.07583 0.00000 0.00000 0.00009 0.00007 2.07590 A14 2.10086 -0.00000 0.00000 -0.00002 -0.00002 2.10084 A15 2.10649 -0.00000 0.00000 -0.00005 -0.00005 2.10644 A16 2.10311 -0.00000 0.00000 -0.00010 -0.00010 2.10301 A17 2.08298 0.00000 0.00000 -0.00021 -0.00021 2.08277 A18 2.09710 -0.00000 0.00000 0.00031 0.00031 2.09741 A19 2.09886 -0.00000 0.00000 0.00012 0.00012 2.09898 A20 2.06753 -0.00002 0.00000 -0.00072 -0.00072 2.06681 A21 2.11679 0.00002 0.00000 0.00061 0.00060 2.11739 A22 1.89724 -0.00005 0.00000 -0.00027 -0.00027 1.89697 A23 1.93921 -0.00034 0.00000 -0.00230 -0.00230 1.93691 A24 1.93330 0.00043 0.00000 0.00258 0.00258 1.93588 A25 1.91297 0.00002 0.00000 -0.00334 -0.00334 1.90962 A26 1.90584 -0.00004 0.00000 0.00343 0.00342 1.90927 A27 1.87503 -0.00003 0.00000 -0.00007 -0.00006 1.87497 D1 3.14159 -0.00108 0.00000 0.00000 0.00001 -3.14159 D2 -0.02501 -0.00054 0.00000 0.02401 0.02401 -0.00100 D3 -0.04412 0.00055 0.00000 0.04371 0.04371 -0.00042 D4 3.07246 0.00109 0.00000 0.06772 0.06771 3.14017 D5 0.02195 0.00085 0.00000 -0.01604 -0.01604 0.00592 D6 2.12842 0.00063 0.00000 -0.02179 -0.02178 2.10664 D7 -2.07207 0.00066 0.00000 -0.02167 -0.02167 -2.09374 D8 -3.07532 -0.00078 0.00000 -0.05993 -0.05993 -3.13526 D9 -0.96886 -0.00100 0.00000 -0.06567 -0.06567 -1.03453 D10 1.11384 -0.00097 0.00000 -0.06555 -0.06556 1.04828 D11 3.13399 0.00006 0.00000 0.00725 0.00726 3.14125 D12 -0.01205 0.00017 0.00000 0.01154 0.01154 -0.00051 D13 0.01761 -0.00048 0.00000 -0.01695 -0.01695 0.00067 D14 -3.12843 -0.00037 0.00000 -0.01266 -0.01266 -3.14109 D15 -3.13058 -0.00011 0.00000 -0.01056 -0.01055 -3.14113 D16 0.01462 -0.00024 0.00000 -0.01392 -0.01391 0.00071 D17 -0.01334 0.00042 0.00000 0.01282 0.01282 -0.00051 D18 3.13187 0.00028 0.00000 0.00947 0.00946 3.14133 D19 -0.01057 0.00023 0.00000 0.01013 0.01013 -0.00045 D20 3.13337 0.00018 0.00000 0.00780 0.00780 3.14117 D21 3.13540 0.00013 0.00000 0.00590 0.00591 3.14131 D22 -0.00384 0.00008 0.00000 0.00358 0.00358 -0.00026 D23 -0.00101 0.00008 0.00000 0.00107 0.00107 0.00006 D24 -3.13821 -0.00006 0.00000 -0.00327 -0.00327 -3.14147 D25 3.13823 0.00013 0.00000 0.00340 0.00341 -3.14155 D26 0.00103 -0.00001 0.00000 -0.00094 -0.00093 0.00010 D27 0.00545 -0.00015 0.00000 -0.00536 -0.00536 0.00010 D28 -3.13540 -0.00013 0.00000 -0.00599 -0.00599 -3.14139 D29 -3.14055 0.00000 0.00000 -0.00100 -0.00100 -3.14155 D30 0.00178 0.00001 0.00000 -0.00164 -0.00164 0.00014 D31 0.00176 -0.00010 0.00000 -0.00163 -0.00162 0.00013 D32 3.13964 0.00004 0.00000 0.00182 0.00183 3.14147 D33 -3.14058 -0.00012 0.00000 -0.00099 -0.00099 -3.14157 D34 -0.00270 0.00003 0.00000 0.00246 0.00247 -0.00023 Item Value Threshold Converged? Maximum Force 0.001268 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.087381 0.001800 NO RMS Displacement 0.029154 0.001200 NO Predicted change in Energy=-1.307512D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.105623 -1.140397 2.662352 2 6 0 -0.362407 -0.368101 2.091186 3 6 0 1.072727 -0.243166 2.519815 4 6 0 1.961241 0.632964 1.889841 5 6 0 3.274789 0.706544 2.328499 6 6 0 3.728440 -0.072357 3.382787 7 6 0 2.839445 -0.944119 4.008392 8 6 0 1.523158 -1.031017 3.583302 9 1 0 0.821699 -1.703304 4.059267 10 1 0 3.186906 -1.555270 4.832546 11 1 0 4.756456 -0.002004 3.711936 12 35 0 4.487950 1.911327 1.457675 13 1 0 1.639960 1.253772 1.065945 14 6 0 -0.864420 0.480543 0.941886 15 1 0 -1.917401 0.261107 0.780626 16 1 0 -0.744332 1.544924 1.159794 17 1 0 -0.305185 0.268553 0.026840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214513 0.000000 3 C 2.360201 1.502978 0.000000 4 C 3.625911 2.538111 1.397830 0.000000 5 C 4.765570 3.800049 2.405749 1.386811 0.000000 6 C 5.002789 4.300084 2.797625 2.418545 1.387087 7 C 4.172998 3.776153 2.414226 2.783288 2.395048 8 C 2.787580 2.494238 1.398070 2.414241 2.768007 9 H 2.445978 2.656731 2.136570 3.385722 3.849750 10 H 4.827801 4.639186 3.397070 3.866540 3.375467 11 H 6.063129 5.381786 3.879326 3.396534 2.147388 12 Br 6.484776 5.396581 4.175372 2.864479 1.918748 13 H 3.977283 2.773276 2.162479 1.080475 2.136859 14 C 2.376053 1.514299 2.601183 2.984327 4.371135 15 H 2.482758 2.128727 3.495703 4.051234 5.436282 16 H 3.098251 2.161717 2.889399 2.946992 4.268734 17 H 3.093826 2.161047 2.894033 2.956392 4.278515 6 7 8 9 10 6 C 0.000000 7 C 1.393435 0.000000 8 C 2.412986 1.385953 0.000000 9 H 3.400993 2.156444 1.081923 0.000000 10 H 2.143382 1.083265 2.145578 2.492805 0.000000 11 H 1.081715 2.156478 3.395531 4.300857 2.476265 12 Br 2.866691 4.168609 4.686755 5.768469 5.009966 13 H 3.389413 3.863610 3.401615 4.286470 4.946820 14 C 5.230493 5.015151 3.868129 4.162962 5.974529 15 H 6.225589 5.873554 4.621907 4.702241 6.765444 16 H 5.250046 5.210883 4.201235 4.627136 6.209262 17 H 5.258206 5.216515 4.204776 4.628019 6.214164 11 12 13 14 15 11 H 0.000000 12 Br 2.968943 0.000000 13 H 4.276773 2.949047 0.000000 14 C 6.284925 5.564265 2.623965 0.000000 15 H 7.293982 6.649071 3.704269 1.087624 0.000000 16 H 6.258202 5.253548 2.403836 1.093074 1.779900 17 H 6.266845 5.264992 2.415365 1.093158 1.779744 16 17 16 H 0.000000 17 H 1.762259 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9557454 0.4762699 0.3839110 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4538522941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.014960 0.026989 0.021225 Rot= 0.999999 -0.000460 -0.001148 0.001208 Ang= -0.20 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 Symmetry not 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) = -2958.54980627 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000049948 -0.000012397 -0.000004400 2 6 -0.000073768 -0.000003913 0.000076346 3 6 -0.000011199 0.000027245 0.000069019 4 6 -0.000043930 -0.000066412 -0.000002328 5 6 0.000021145 0.000009998 0.000004914 6 6 -0.000016847 -0.000031317 0.000025792 7 6 0.000121835 0.000050193 0.000000881 8 6 -0.000150472 -0.000018528 -0.000120567 9 1 0.000043153 0.000000044 0.000027151 10 1 -0.000022524 -0.000009916 -0.000001525 11 1 0.000000999 0.000000516 0.000001129 12 35 -0.000007645 0.000004989 -0.000004481 13 1 -0.000037089 0.000015248 -0.000048662 14 6 0.000109134 0.000029204 -0.000002172 15 1 0.000004077 -0.000009435 -0.000016090 16 1 -0.000001264 0.000008113 0.000004998 17 1 0.000014448 0.000006369 -0.000010005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150472 RMS 0.000045197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230908 RMS 0.000047532 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.31D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 9.0571D-01 4.4523D-01 Trust test= 1.00D+00 RLast= 1.48D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.01302 0.01733 0.01961 0.02108 Eigenvalues --- 0.02253 0.02355 0.02563 0.02638 0.02903 Eigenvalues --- 0.02994 0.05902 0.06387 0.12290 0.12964 Eigenvalues --- 0.13194 0.13901 0.14292 0.15245 0.15576 Eigenvalues --- 0.16825 0.19073 0.20287 0.21380 0.22625 Eigenvalues --- 0.23078 0.24652 0.25525 0.31072 0.32119 Eigenvalues --- 0.33413 0.34191 0.34621 0.35551 0.35771 Eigenvalues --- 0.35919 0.36174 0.36626 0.42767 0.43650 Eigenvalues --- 0.46463 0.47806 0.48795 0.912791000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.01706764D-07 EMin= 1.66681466D-03 Quartic linear search produced a step of 0.02622. Iteration 1 RMS(Cart)= 0.00237917 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000622 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29510 -0.00002 -0.00001 -0.00008 -0.00008 2.29501 R2 2.84022 -0.00011 0.00001 -0.00023 -0.00022 2.84000 R3 2.86161 -0.00001 -0.00000 0.00004 0.00004 2.86165 R4 2.64152 -0.00006 0.00000 -0.00002 -0.00002 2.64150 R5 2.64197 -0.00007 0.00001 -0.00023 -0.00023 2.64174 R6 2.62069 0.00001 -0.00000 -0.00002 -0.00002 2.62067 R7 2.04180 0.00006 -0.00000 0.00011 0.00010 2.04190 R8 2.62121 0.00001 -0.00000 0.00006 0.00006 2.62127 R9 3.62591 0.00000 0.00000 -0.00001 -0.00001 3.62590 R10 2.63321 -0.00003 0.00001 -0.00012 -0.00012 2.63309 R11 2.04414 0.00000 -0.00000 0.00000 0.00000 2.04415 R12 2.61907 0.00009 -0.00001 0.00027 0.00026 2.61933 R13 2.04707 -0.00000 0.00000 -0.00001 -0.00001 2.04707 R14 2.04454 -0.00002 0.00000 -0.00005 -0.00005 2.04449 R15 2.05531 0.00000 -0.00001 0.00002 0.00002 2.05533 R16 2.06561 0.00001 0.00000 0.00007 0.00008 2.06569 R17 2.06577 0.00001 -0.00002 -0.00004 -0.00006 2.06571 A1 2.09793 0.00007 -0.00002 0.00021 0.00018 2.09811 A2 2.10648 0.00016 0.00001 0.00061 0.00061 2.10709 A3 2.07878 -0.00023 0.00004 -0.00082 -0.00079 2.07799 A4 2.13001 -0.00016 0.00002 -0.00052 -0.00051 2.12950 A5 2.06887 0.00012 -0.00001 0.00045 0.00044 2.06930 A6 2.08431 0.00004 0.00000 0.00007 0.00007 2.08438 A7 2.08606 0.00001 -0.00000 0.00006 0.00006 2.08612 A8 2.11154 -0.00003 0.00001 -0.00018 -0.00018 2.11137 A9 2.08559 0.00002 -0.00001 0.00012 0.00011 2.08570 A10 2.11811 -0.00001 0.00000 -0.00005 -0.00005 2.11806 A11 2.08131 -0.00001 0.00000 -0.00004 -0.00004 2.08127 A12 2.08376 0.00002 -0.00000 0.00009 0.00009 2.08385 A13 2.07590 -0.00001 0.00000 -0.00006 -0.00006 2.07584 A14 2.10084 0.00001 -0.00000 0.00002 0.00002 2.10086 A15 2.10644 0.00001 -0.00000 0.00004 0.00004 2.10648 A16 2.10301 0.00001 -0.00000 0.00012 0.00012 2.10312 A17 2.08277 0.00002 -0.00001 0.00015 0.00015 2.08292 A18 2.09741 -0.00003 0.00001 -0.00027 -0.00026 2.09715 A19 2.09898 -0.00004 0.00000 -0.00014 -0.00014 2.09884 A20 2.06681 0.00007 -0.00002 0.00052 0.00050 2.06732 A21 2.11739 -0.00003 0.00002 -0.00038 -0.00037 2.11703 A22 1.89697 0.00001 -0.00001 0.00023 0.00022 1.89718 A23 1.93691 -0.00000 -0.00006 -0.00051 -0.00057 1.93634 A24 1.93588 -0.00000 0.00007 0.00036 0.00042 1.93631 A25 1.90962 0.00000 -0.00009 -0.00007 -0.00015 1.90947 A26 1.90927 -0.00001 0.00009 0.00002 0.00011 1.90938 A27 1.87497 -0.00000 -0.00000 -0.00003 -0.00003 1.87494 D1 -3.14159 -0.00003 0.00000 0.00000 -0.00000 -3.14159 D2 -0.00100 -0.00001 0.00063 0.00044 0.00107 0.00008 D3 -0.00042 -0.00000 0.00115 -0.00073 0.00041 -0.00001 D4 3.14017 0.00002 0.00178 -0.00029 0.00149 -3.14152 D5 0.00592 0.00000 -0.00042 -0.00495 -0.00537 0.00055 D6 2.10664 0.00001 -0.00057 -0.00520 -0.00577 2.10087 D7 -2.09374 0.00000 -0.00057 -0.00533 -0.00590 -2.09964 D8 -3.13526 -0.00003 -0.00157 -0.00421 -0.00578 -3.14104 D9 -1.03453 -0.00002 -0.00172 -0.00446 -0.00618 -1.04072 D10 1.04828 -0.00003 -0.00172 -0.00460 -0.00632 1.04196 D11 3.14125 0.00001 0.00019 0.00017 0.00037 -3.14157 D12 -0.00051 0.00001 0.00030 0.00020 0.00051 -0.00000 D13 0.00067 -0.00002 -0.00044 -0.00027 -0.00072 -0.00005 D14 -3.14109 -0.00002 -0.00033 -0.00025 -0.00058 3.14152 D15 -3.14113 -0.00001 -0.00028 -0.00019 -0.00047 3.14158 D16 0.00071 -0.00001 -0.00036 -0.00043 -0.00080 -0.00008 D17 -0.00051 0.00002 0.00034 0.00024 0.00057 0.00006 D18 3.14133 0.00001 0.00025 0.00000 0.00025 3.14158 D19 -0.00045 0.00001 0.00027 0.00018 0.00045 0.00000 D20 3.14117 0.00001 0.00020 0.00015 0.00036 3.14153 D21 3.14131 0.00001 0.00015 0.00016 0.00031 -3.14156 D22 -0.00026 0.00001 0.00009 0.00013 0.00022 -0.00004 D23 0.00006 0.00000 0.00003 -0.00005 -0.00003 0.00004 D24 -3.14147 -0.00000 -0.00009 0.00001 -0.00008 -3.14155 D25 -3.14155 0.00000 0.00009 -0.00002 0.00007 -3.14149 D26 0.00010 0.00000 -0.00002 0.00004 0.00002 0.00011 D27 0.00010 -0.00000 -0.00014 0.00002 -0.00012 -0.00003 D28 -3.14139 -0.00000 -0.00016 -0.00004 -0.00020 -3.14159 D29 -3.14155 -0.00000 -0.00003 -0.00005 -0.00007 3.14156 D30 0.00014 -0.00000 -0.00004 -0.00010 -0.00015 -0.00000 D31 0.00013 -0.00001 -0.00004 -0.00011 -0.00015 -0.00002 D32 3.14147 0.00000 0.00005 0.00013 0.00018 -3.14154 D33 -3.14157 -0.00001 -0.00003 -0.00005 -0.00008 3.14154 D34 -0.00023 0.00000 0.00006 0.00019 0.00026 0.00002 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.010435 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-5.352274D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.106708 -1.139176 2.663530 2 6 0 -0.362992 -0.367597 2.092143 3 6 0 1.072029 -0.242967 2.520839 4 6 0 1.960435 0.632643 1.890014 5 6 0 3.274215 0.706205 2.327951 6 6 0 3.728351 -0.072668 3.382091 7 6 0 2.839579 -0.944230 4.008151 8 6 0 1.522882 -1.030994 3.583860 9 1 0 0.821910 -1.703175 4.060632 10 1 0 3.187254 -1.555568 4.832071 11 1 0 4.756555 -0.002433 3.710684 12 35 0 4.486940 1.910765 1.456226 13 1 0 1.638680 1.253163 1.066018 14 6 0 -0.863320 0.480652 0.941792 15 1 0 -1.914920 0.257998 0.775933 16 1 0 -0.747821 1.545091 1.162089 17 1 0 -0.299663 0.272290 0.028664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214468 0.000000 3 C 2.360179 1.502863 0.000000 4 C 3.625609 2.537646 1.397819 0.000000 5 C 4.765557 3.799727 2.405776 1.386801 0.000000 6 C 5.003156 4.300004 2.797643 2.418529 1.387117 7 C 4.173631 3.776248 2.414146 2.783150 2.394977 8 C 2.788092 2.494361 1.397951 2.414177 2.768092 9 H 2.447357 2.657576 2.136756 3.385833 3.849818 10 H 4.828464 4.639259 3.396894 3.866400 3.375469 11 H 6.063544 5.381707 3.879345 3.396534 2.147428 12 Br 6.484491 5.396032 4.175354 2.864436 1.918742 13 H 3.976492 2.772451 2.162408 1.080529 2.136964 14 C 2.376440 1.514319 2.600498 2.982586 4.369383 15 H 2.483611 2.128910 3.495358 4.049681 5.434774 16 H 3.096517 2.161358 2.890538 2.949083 4.270800 17 H 3.096139 2.161344 2.891014 2.950004 4.271722 6 7 8 9 10 6 C 0.000000 7 C 1.393372 0.000000 8 C 2.413129 1.386088 0.000000 9 H 3.400937 2.156326 1.081898 0.000000 10 H 2.143413 1.083262 2.145540 2.492340 0.000000 11 H 1.081716 2.156447 3.395682 4.300746 2.476376 12 Br 2.866778 4.168586 4.686833 5.768530 5.010087 13 H 3.389506 3.863528 3.401516 4.286580 4.946737 14 C 5.229213 5.014410 3.867759 4.163684 5.973911 15 H 6.224782 5.873487 4.622168 4.703794 6.765608 16 H 5.251825 5.212123 4.202056 4.627833 6.210287 17 H 5.252558 5.212588 4.202337 4.627867 6.210666 11 12 13 14 15 11 H 0.000000 12 Br 2.969108 0.000000 13 H 4.276906 2.949117 0.000000 14 C 6.283560 5.561938 2.621490 0.000000 15 H 7.293090 6.646672 3.701699 1.087633 0.000000 16 H 6.260057 5.255754 2.406208 1.093115 1.779844 17 H 6.260837 5.256815 2.407361 1.093127 1.779794 16 17 16 H 0.000000 17 H 1.762248 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9553971 0.4764046 0.3839850 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4825299467 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002205 -0.000678 0.000783 Rot= 1.000000 0.000125 -0.000133 0.000064 Ang= 0.02 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) = -2958.54980681 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000008708 0.000000005 -0.000003780 2 6 0.000008197 -0.000000361 0.000006750 3 6 0.000006815 -0.000002302 -0.000007504 4 6 -0.000009889 -0.000005195 0.000003148 5 6 0.000008823 0.000006029 -0.000004105 6 6 -0.000009595 -0.000008477 0.000006168 7 6 0.000017668 0.000002299 0.000001983 8 6 -0.000015092 0.000009194 -0.000005695 9 1 0.000004917 -0.000003437 0.000002817 10 1 -0.000003867 -0.000002612 0.000000289 11 1 0.000000676 -0.000000677 0.000000233 12 35 -0.000001987 0.000000389 -0.000001024 13 1 0.000001278 0.000003398 -0.000000810 14 6 0.000011329 0.000001666 0.000001261 15 1 -0.000000573 0.000001410 0.000001036 16 1 -0.000007125 0.000002801 0.000001534 17 1 -0.000002866 -0.000004129 -0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017668 RMS 0.000005872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010282 RMS 0.000003119 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.36D-07 DEPred=-5.35D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.48D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00167 0.01311 0.01733 0.01963 0.02109 Eigenvalues --- 0.02258 0.02354 0.02564 0.02635 0.02903 Eigenvalues --- 0.02992 0.05913 0.06384 0.12214 0.12946 Eigenvalues --- 0.13142 0.13897 0.14315 0.15236 0.15576 Eigenvalues --- 0.16824 0.19084 0.20306 0.21403 0.22628 Eigenvalues --- 0.23096 0.24636 0.25600 0.31096 0.32147 Eigenvalues --- 0.33388 0.34193 0.34617 0.35555 0.35771 Eigenvalues --- 0.35928 0.36174 0.36580 0.42592 0.43605 Eigenvalues --- 0.46394 0.47806 0.48800 0.912861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.44055174D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.99621 0.00379 Iteration 1 RMS(Cart)= 0.00003122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29501 0.00000 0.00000 0.00000 0.00000 2.29501 R2 2.84000 -0.00000 0.00000 -0.00002 -0.00001 2.83998 R3 2.86165 -0.00000 -0.00000 0.00001 0.00001 2.86166 R4 2.64150 -0.00000 0.00000 -0.00001 -0.00001 2.64149 R5 2.64174 -0.00000 0.00000 -0.00001 -0.00001 2.64173 R6 2.62067 0.00000 0.00000 0.00001 0.00001 2.62068 R7 2.04190 0.00000 -0.00000 0.00001 0.00001 2.04191 R8 2.62127 0.00001 -0.00000 0.00002 0.00002 2.62129 R9 3.62590 -0.00000 0.00000 -0.00001 -0.00001 3.62589 R10 2.63309 -0.00001 0.00000 -0.00002 -0.00002 2.63307 R11 2.04415 0.00000 -0.00000 0.00000 0.00000 2.04415 R12 2.61933 0.00001 -0.00000 0.00002 0.00002 2.61935 R13 2.04707 0.00000 0.00000 0.00000 0.00000 2.04707 R14 2.04449 0.00000 0.00000 -0.00000 -0.00000 2.04449 R15 2.05533 0.00000 -0.00000 0.00000 0.00000 2.05533 R16 2.06569 0.00000 -0.00000 0.00000 0.00000 2.06569 R17 2.06571 0.00000 0.00000 0.00000 0.00000 2.06571 A1 2.09811 0.00001 -0.00000 0.00004 0.00004 2.09815 A2 2.10709 -0.00001 -0.00000 -0.00004 -0.00004 2.10705 A3 2.07799 -0.00000 0.00000 -0.00000 0.00000 2.07799 A4 2.12950 -0.00000 0.00000 -0.00001 -0.00001 2.12950 A5 2.06930 0.00000 -0.00000 0.00001 0.00001 2.06931 A6 2.08438 0.00000 -0.00000 -0.00000 -0.00000 2.08438 A7 2.08612 0.00000 -0.00000 0.00001 0.00001 2.08613 A8 2.11137 0.00000 0.00000 0.00001 0.00001 2.11138 A9 2.08570 -0.00000 -0.00000 -0.00002 -0.00002 2.08568 A10 2.11806 -0.00000 0.00000 -0.00001 -0.00001 2.11805 A11 2.08127 -0.00000 0.00000 -0.00001 -0.00001 2.08126 A12 2.08385 0.00001 -0.00000 0.00002 0.00002 2.08387 A13 2.07584 0.00000 0.00000 0.00001 0.00001 2.07585 A14 2.10086 -0.00000 -0.00000 -0.00001 -0.00001 2.10086 A15 2.10648 -0.00000 -0.00000 -0.00000 -0.00000 2.10648 A16 2.10312 -0.00000 -0.00000 -0.00001 -0.00001 2.10312 A17 2.08292 0.00001 -0.00000 0.00004 0.00004 2.08296 A18 2.09715 -0.00000 0.00000 -0.00004 -0.00003 2.09711 A19 2.09884 0.00000 0.00000 0.00000 0.00001 2.09885 A20 2.06732 0.00001 -0.00000 0.00005 0.00005 2.06737 A21 2.11703 -0.00001 0.00000 -0.00006 -0.00006 2.11697 A22 1.89718 -0.00000 -0.00000 -0.00005 -0.00005 1.89714 A23 1.93634 0.00000 0.00000 0.00005 0.00005 1.93638 A24 1.93631 0.00000 -0.00000 0.00001 0.00001 1.93631 A25 1.90947 -0.00000 0.00000 -0.00005 -0.00005 1.90942 A26 1.90938 -0.00000 -0.00000 -0.00003 -0.00003 1.90935 A27 1.87494 0.00000 0.00000 0.00007 0.00007 1.87501 D1 -3.14159 0.00000 0.00000 0.00000 -0.00000 -3.14159 D2 0.00008 -0.00000 -0.00000 -0.00007 -0.00007 0.00000 D3 -0.00001 0.00000 -0.00000 0.00003 0.00003 0.00002 D4 -3.14152 -0.00000 -0.00001 -0.00004 -0.00004 -3.14157 D5 0.00055 0.00000 0.00002 0.00001 0.00003 0.00058 D6 2.10087 -0.00000 0.00002 -0.00006 -0.00003 2.10084 D7 -2.09964 0.00000 0.00002 0.00007 0.00009 -2.09954 D8 -3.14104 0.00000 0.00002 -0.00002 0.00000 -3.14104 D9 -1.04072 -0.00000 0.00002 -0.00009 -0.00006 -1.04078 D10 1.04196 0.00000 0.00002 0.00004 0.00006 1.04203 D11 -3.14157 -0.00000 -0.00000 -0.00004 -0.00004 3.14158 D12 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00002 D13 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D14 3.14152 0.00000 0.00000 0.00005 0.00006 3.14157 D15 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14158 D16 -0.00008 0.00000 0.00000 0.00007 0.00007 -0.00001 D17 0.00006 -0.00000 -0.00000 -0.00004 -0.00005 0.00001 D18 3.14158 0.00000 -0.00000 0.00001 0.00000 3.14159 D19 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 D20 3.14153 -0.00000 -0.00000 0.00001 0.00000 3.14153 D21 -3.14156 -0.00000 -0.00000 -0.00003 -0.00003 3.14159 D22 -0.00004 -0.00000 -0.00000 -0.00002 -0.00002 -0.00006 D23 0.00004 -0.00000 0.00000 -0.00001 -0.00001 0.00003 D24 -3.14155 -0.00000 0.00000 -0.00001 -0.00000 -3.14156 D25 -3.14149 -0.00000 -0.00000 -0.00002 -0.00002 -3.14150 D26 0.00011 -0.00000 -0.00000 -0.00002 -0.00002 0.00010 D27 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D28 -3.14159 -0.00000 0.00000 -0.00001 -0.00001 3.14158 D29 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D30 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 D31 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D32 -3.14154 -0.00000 -0.00000 -0.00002 -0.00002 -3.14156 D33 3.14154 0.00000 0.00000 0.00004 0.00004 3.14158 D34 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000098 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-2.624309D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2145 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5029 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3978 -DE/DX = 0.0 ! ! R5 R(3,8) 1.398 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3868 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0805 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3934 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3861 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0876 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0931 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.213 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7271 -DE/DX = 0.0 ! ! A3 A(3,2,14) 119.0599 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.0115 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5624 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4261 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5258 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9724 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5018 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3561 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2481 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3957 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.937 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3706 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6923 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5001 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3423 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1576 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2548 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.4485 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.2967 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7007 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.9439 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.9421 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.4046 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.3992 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.426 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 0.0043 -DE/DX = 0.0 ! ! D3 D(14,2,3,4) -0.0003 -DE/DX = 0.0 ! ! D4 D(14,2,3,8) -179.9961 -DE/DX = 0.0 ! ! D5 D(1,2,14,15) 0.0314 -DE/DX = 0.0 ! ! D6 D(1,2,14,16) 120.371 -DE/DX = 0.0 ! ! D7 D(1,2,14,17) -120.3004 -DE/DX = 0.0 ! ! D8 D(3,2,14,15) -179.9682 -DE/DX = 0.0 ! ! D9 D(3,2,14,16) -59.6286 -DE/DX = 0.0 ! ! D10 D(3,2,14,17) 59.7 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0013 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) -0.0002 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.003 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 179.9956 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0006 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.0048 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0035 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.9993 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0002 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.9962 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0016 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.0024 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0021 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.9976 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.9939 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0064 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0016 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0001 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.998 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0002 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.0011 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.9968 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.9971 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370095 RMS(Int)= 0.00897511 Iteration 2 RMS(Cart)= 0.00018491 RMS(Int)= 0.00897363 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00897363 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897363 Iteration 1 RMS(Cart)= 0.00784600 RMS(Int)= 0.00513949 Iteration 2 RMS(Cart)= 0.00449332 RMS(Int)= 0.00573371 Iteration 3 RMS(Cart)= 0.00257271 RMS(Int)= 0.00651132 Iteration 4 RMS(Cart)= 0.00147291 RMS(Int)= 0.00705397 Iteration 5 RMS(Cart)= 0.00084323 RMS(Int)= 0.00738911 Iteration 6 RMS(Cart)= 0.00048273 RMS(Int)= 0.00758783 Iteration 7 RMS(Cart)= 0.00027635 RMS(Int)= 0.00770366 Iteration 8 RMS(Cart)= 0.00015821 RMS(Int)= 0.00777061 Iteration 9 RMS(Cart)= 0.00009057 RMS(Int)= 0.00780914 Iteration 10 RMS(Cart)= 0.00005185 RMS(Int)= 0.00783126 Iteration 11 RMS(Cart)= 0.00002968 RMS(Int)= 0.00784395 Iteration 12 RMS(Cart)= 0.00001699 RMS(Int)= 0.00785122 Iteration 13 RMS(Cart)= 0.00000973 RMS(Int)= 0.00785538 Iteration 14 RMS(Cart)= 0.00000557 RMS(Int)= 0.00785777 Iteration 15 RMS(Cart)= 0.00000319 RMS(Int)= 0.00785913 Iteration 16 RMS(Cart)= 0.00000182 RMS(Int)= 0.00785992 Iteration 17 RMS(Cart)= 0.00000104 RMS(Int)= 0.00786036 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.128671 -1.073127 2.718703 2 6 0 -0.363952 -0.365226 2.094472 3 6 0 1.076312 -0.255534 2.509469 4 6 0 1.958062 0.639299 1.896325 5 6 0 3.270847 0.715734 2.336754 6 6 0 3.728605 -0.072994 3.381891 7 6 0 2.843365 -0.954385 3.998956 8 6 0 1.527763 -1.044177 3.571864 9 1 0 0.828604 -1.721166 4.044483 10 1 0 3.192308 -1.569565 4.819475 11 1 0 4.755670 0.000420 3.713346 12 35 0 4.475952 1.941258 1.483851 13 1 0 1.632334 1.271201 1.082585 14 6 0 -0.858825 0.466767 0.929951 15 1 0 -1.921045 0.277176 0.792568 16 1 0 -0.701184 1.532442 1.116105 17 1 0 -0.322739 0.211876 0.011891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214737 0.000000 3 C 2.360971 1.502868 0.000000 4 C 3.624449 2.537731 1.397911 0.000000 5 C 4.764627 3.799860 2.406071 1.386803 0.000000 6 C 5.003321 4.300217 2.798054 2.418489 1.387064 7 C 4.174951 3.776380 2.414424 2.782920 2.394777 8 C 2.790227 2.494443 1.398016 2.413851 2.767874 9 H 2.451239 2.657688 2.136750 3.385564 3.849593 10 H 4.830171 4.639295 3.397094 3.866167 3.375302 11 H 6.063603 5.381911 3.879756 3.396518 2.147412 12 Br 6.482529 5.396053 4.175565 2.864437 1.918757 13 H 3.974407 2.772538 2.162425 1.080543 2.136869 14 C 2.375653 1.514339 2.600260 2.983036 4.369814 15 H 2.482171 2.128891 3.495093 4.049307 5.434389 16 H 3.088698 2.161497 2.880592 2.911707 4.234858 17 H 3.102836 2.161455 2.900640 2.989288 4.309609 6 7 8 9 10 6 C 0.000000 7 C 1.393295 0.000000 8 C 2.413088 1.386102 0.000000 9 H 3.400809 2.156220 1.081899 0.000000 10 H 2.143359 1.083263 2.145525 2.492125 0.000000 11 H 1.081718 2.156417 3.395671 4.300622 2.476384 12 Br 2.866756 4.168434 4.686623 5.768304 5.009991 13 H 3.389399 3.863295 3.401238 4.286383 4.946496 14 C 5.229519 5.014447 3.867617 4.163505 5.973837 15 H 6.224609 5.873437 4.622200 4.704136 6.765561 16 H 5.228216 5.201823 4.199752 4.636983 6.204569 17 H 5.277447 5.223128 4.204216 4.617796 6.216265 11 12 13 14 15 11 H 0.000000 12 Br 2.969132 0.000000 13 H 4.276800 2.948924 0.000000 14 C 6.283894 5.562443 2.622267 0.000000 15 H 7.292877 6.645947 3.701175 1.087718 0.000000 16 H 6.234581 5.206256 2.348335 1.093237 1.780008 17 H 6.287744 5.308942 2.467968 1.093248 1.779972 16 17 16 H 0.000000 17 H 1.762500 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9542128 0.4764487 0.3840691 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4727927999 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.009607 0.044925 0.018800 Rot= 0.999994 -0.003350 -0.000289 -0.000928 Ang= -0.40 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) = -2958.54961206 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001009707 -0.001787084 -0.001513535 2 6 -0.001677330 0.004280921 0.003422744 3 6 -0.000212030 0.000716271 0.001023297 4 6 0.000270529 -0.001064759 -0.001090043 5 6 -0.000063937 0.000147288 0.000121235 6 6 -0.000020105 0.000142945 0.000126452 7 6 -0.000036119 -0.000026008 0.000039742 8 6 0.000204460 -0.000832498 -0.000743493 9 1 0.000000172 -0.000002142 0.000032093 10 1 -0.000002993 -0.000014434 -0.000011600 11 1 0.000012093 -0.000041180 -0.000034103 12 35 -0.000023863 0.000025354 0.000028869 13 1 0.000079891 -0.000168536 -0.000136651 14 6 0.000468117 -0.001345707 -0.001288498 15 1 0.000058403 0.000028593 0.000016233 16 1 -0.000120404 -0.000297402 0.000174726 17 1 0.000053410 0.000238378 -0.000167470 ------------------------------------------------------------------- Cartesian Forces: Max 0.004280921 RMS 0.000977226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001593167 RMS 0.000393321 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00167 0.01314 0.01733 0.01963 0.02109 Eigenvalues --- 0.02258 0.02354 0.02564 0.02636 0.02904 Eigenvalues --- 0.02998 0.05913 0.06385 0.12215 0.12944 Eigenvalues --- 0.13141 0.13897 0.14314 0.15235 0.15576 Eigenvalues --- 0.16825 0.19062 0.20299 0.21395 0.22628 Eigenvalues --- 0.23094 0.24626 0.25594 0.31089 0.32139 Eigenvalues --- 0.33388 0.34193 0.34615 0.35554 0.35771 Eigenvalues --- 0.35924 0.36173 0.36579 0.42587 0.43602 Eigenvalues --- 0.46390 0.47804 0.48799 0.912861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.58299632D-04 EMin= 1.66951311D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02929034 RMS(Int)= 0.00052280 Iteration 2 RMS(Cart)= 0.00079879 RMS(Int)= 0.00005850 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00005850 Iteration 1 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000149 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29552 -0.00037 0.00000 -0.00048 -0.00048 2.29504 R2 2.84001 -0.00006 0.00000 -0.00004 -0.00004 2.83997 R3 2.86169 0.00007 0.00000 -0.00007 -0.00007 2.86161 R4 2.64167 -0.00007 0.00000 -0.00029 -0.00029 2.64138 R5 2.64187 -0.00002 0.00000 -0.00011 -0.00011 2.64176 R6 2.62068 -0.00000 0.00000 0.00010 0.00010 2.62078 R7 2.04193 -0.00002 0.00000 -0.00002 -0.00002 2.04191 R8 2.62117 0.00006 0.00000 0.00020 0.00019 2.62136 R9 3.62593 -0.00001 0.00000 -0.00011 -0.00011 3.62582 R10 2.63295 0.00005 0.00000 0.00002 0.00002 2.63297 R11 2.04415 -0.00000 0.00000 0.00001 0.00001 2.04416 R12 2.61935 -0.00003 0.00000 0.00007 0.00007 2.61942 R13 2.04707 -0.00000 0.00000 0.00000 0.00000 2.04707 R14 2.04449 0.00002 0.00000 0.00002 0.00002 2.04451 R15 2.05549 -0.00006 0.00000 -0.00011 -0.00011 2.05538 R16 2.06592 -0.00028 0.00000 0.00014 0.00014 2.06605 R17 2.06594 0.00011 0.00000 -0.00059 -0.00059 2.06535 A1 2.09896 -0.00044 0.00000 -0.00056 -0.00084 2.09811 A2 2.10554 0.00032 0.00000 0.00153 0.00124 2.10678 A3 2.07765 0.00019 0.00000 0.00092 0.00063 2.07828 A4 2.12950 -0.00001 0.00000 0.00017 0.00008 2.12959 A5 2.06933 -0.00010 0.00000 -0.00005 -0.00014 2.06920 A6 2.08372 0.00013 0.00000 0.00067 0.00059 2.08431 A7 2.08642 -0.00008 0.00000 -0.00028 -0.00029 2.08614 A8 2.11124 0.00005 0.00000 0.00037 0.00037 2.11161 A9 2.08552 0.00002 0.00000 -0.00008 -0.00008 2.08544 A10 2.11807 0.00001 0.00000 -0.00001 -0.00003 2.11804 A11 2.08125 -0.00002 0.00000 -0.00013 -0.00013 2.08113 A12 2.08386 0.00001 0.00000 0.00015 0.00016 2.08402 A13 2.07572 0.00001 0.00000 0.00018 0.00016 2.07588 A14 2.10091 -0.00000 0.00000 -0.00005 -0.00005 2.10086 A15 2.10654 -0.00001 0.00000 -0.00010 -0.00010 2.10644 A16 2.10315 -0.00003 0.00000 -0.00011 -0.00011 2.10303 A17 2.08294 0.00002 0.00000 0.00027 0.00027 2.08321 A18 2.09710 0.00001 0.00000 -0.00016 -0.00016 2.09694 A19 2.09915 -0.00004 0.00000 -0.00020 -0.00020 2.09895 A20 2.06721 0.00004 0.00000 0.00053 0.00053 2.06774 A21 2.11683 -0.00000 0.00000 -0.00033 -0.00033 2.11649 A22 1.89705 -0.00001 0.00000 0.00001 0.00001 1.89706 A23 1.93638 -0.00036 0.00000 -0.00219 -0.00220 1.93418 A24 1.93631 0.00042 0.00000 0.00241 0.00241 1.93872 A25 1.90946 0.00001 0.00000 -0.00366 -0.00367 1.90580 A26 1.90939 -0.00004 0.00000 0.00306 0.00306 1.91245 A27 1.87502 -0.00002 0.00000 0.00036 0.00036 1.87538 D1 -3.03688 -0.00159 0.00000 0.00000 0.00001 -3.03687 D2 0.06657 -0.00087 0.00000 0.02403 0.02404 0.09061 D3 0.05598 0.00028 0.00000 0.04416 0.04414 0.10012 D4 -3.12376 0.00101 0.00000 0.06819 0.06817 -3.05559 D5 -0.02389 0.00097 0.00000 -0.01570 -0.01569 -0.03958 D6 2.07636 0.00076 0.00000 -0.02157 -0.02155 2.05481 D7 -2.12401 0.00076 0.00000 -0.02098 -0.02097 -2.14498 D8 -3.11656 -0.00089 0.00000 -0.05997 -0.05998 3.10664 D9 -1.01631 -0.00110 0.00000 -0.06584 -0.06585 -1.08216 D10 1.06650 -0.00110 0.00000 -0.06525 -0.06526 1.00124 D11 3.12080 0.00016 0.00000 0.00717 0.00717 3.12797 D12 -0.02297 0.00028 0.00000 0.01165 0.01165 -0.01132 D13 0.01766 -0.00056 0.00000 -0.01704 -0.01704 0.00061 D14 -3.12611 -0.00044 0.00000 -0.01256 -0.01256 -3.13868 D15 -3.12215 -0.00020 0.00000 -0.01055 -0.01056 -3.13271 D16 0.02194 -0.00035 0.00000 -0.01377 -0.01377 0.00817 D17 -0.01768 0.00050 0.00000 0.01282 0.01283 -0.00486 D18 3.12641 0.00035 0.00000 0.00960 0.00961 3.13602 D19 -0.00715 0.00027 0.00000 0.01023 0.01023 0.00308 D20 3.13682 0.00020 0.00000 0.00800 0.00800 -3.13836 D21 3.13659 0.00015 0.00000 0.00582 0.00582 -3.14077 D22 -0.00263 0.00009 0.00000 0.00359 0.00359 0.00096 D23 -0.00357 0.00010 0.00000 0.00106 0.00106 -0.00251 D24 -3.14036 -0.00007 0.00000 -0.00324 -0.00324 3.13959 D25 3.13565 0.00016 0.00000 0.00329 0.00329 3.13894 D26 -0.00114 -0.00001 0.00000 -0.00101 -0.00101 -0.00215 D27 0.00364 -0.00016 0.00000 -0.00544 -0.00544 -0.00180 D28 -3.13570 -0.00016 0.00000 -0.00617 -0.00617 3.14132 D29 3.14042 0.00001 0.00000 -0.00113 -0.00113 3.13929 D30 0.00107 0.00001 0.00000 -0.00186 -0.00186 -0.00078 D31 0.00702 -0.00014 0.00000 -0.00154 -0.00154 0.00548 D32 -3.13714 0.00002 0.00000 0.00177 0.00177 -3.13537 D33 -3.13684 -0.00014 0.00000 -0.00081 -0.00081 -3.13765 D34 0.00218 0.00002 0.00000 0.00250 0.00250 0.00468 Item Value Threshold Converged? Maximum Force 0.001275 0.000450 NO RMS Force 0.000282 0.000300 YES Maximum Displacement 0.092459 0.001800 NO RMS Displacement 0.029293 0.001200 NO Predicted change in Energy=-1.320568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.139324 -1.035264 2.749809 2 6 0 -0.373648 -0.333592 2.120233 3 6 0 1.068611 -0.230818 2.529959 4 6 0 1.953325 0.656905 1.911121 5 6 0 3.270166 0.720730 2.341499 6 6 0 3.731805 -0.082390 3.374027 7 6 0 2.846894 -0.966424 3.987799 8 6 0 1.525977 -1.040049 3.574110 9 1 0 0.826828 -1.717820 4.045640 10 1 0 3.200225 -1.596981 4.794656 11 1 0 4.762742 -0.020819 3.695747 12 35 0 4.476197 1.946065 1.489764 13 1 0 1.626136 1.295943 1.103573 14 6 0 -0.855326 0.452914 0.919191 15 1 0 -1.906658 0.228249 0.754185 16 1 0 -0.739220 1.527147 1.086127 17 1 0 -0.281327 0.196205 0.025248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214483 0.000000 3 C 2.360179 1.502847 0.000000 4 C 3.623715 2.537640 1.397759 0.000000 5 C 4.763805 3.799728 2.405786 1.386856 0.000000 6 C 5.002551 4.299983 2.797693 2.418604 1.387165 7 C 4.174601 3.776264 2.414271 2.783210 2.394985 8 C 2.789861 2.494276 1.397959 2.414086 2.768008 9 H 2.451696 2.657898 2.137037 3.385925 3.849744 10 H 4.829970 4.639101 3.396915 3.866463 3.375597 11 H 6.062861 5.381689 3.879402 3.396619 2.147479 12 Br 6.481521 5.395862 4.175221 2.864326 1.918700 13 H 3.973964 2.772746 2.162500 1.080534 2.136859 14 C 2.376235 1.514301 2.600692 2.985642 4.371998 15 H 2.483502 2.128820 3.495188 4.052371 5.437059 16 H 3.081213 2.159946 2.905743 2.947496 4.278019 17 H 3.110612 2.162908 2.877196 2.960140 4.272382 6 7 8 9 10 6 C 0.000000 7 C 1.393305 0.000000 8 C 2.413053 1.386139 0.000000 9 H 3.400675 2.156063 1.081908 0.000000 10 H 2.143537 1.083265 2.145463 2.491714 0.000000 11 H 1.081723 2.156371 3.395626 4.300426 2.476560 12 Br 2.866915 4.168621 4.686702 5.768401 5.010349 13 H 3.389485 3.863588 3.401535 4.286889 4.946803 14 C 5.230157 5.013712 3.866282 4.161299 5.972336 15 H 6.225138 5.871947 4.619907 4.700299 6.762923 16 H 5.274009 5.243836 4.232218 4.662728 6.247607 17 H 5.234230 5.180665 4.170023 4.588578 6.171221 11 12 13 14 15 11 H 0.000000 12 Br 2.969360 0.000000 13 H 4.276859 2.948669 0.000000 14 C 6.284614 5.565985 2.627232 0.000000 15 H 7.293539 6.650775 3.707112 1.087658 0.000000 16 H 6.283144 5.247761 2.376693 1.093309 1.777704 17 H 6.241978 5.276443 2.451657 1.092936 1.781594 16 17 16 H 0.000000 17 H 1.762538 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543120 0.4762853 0.3840819 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4529247415 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.29D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.014053 0.028691 0.020297 Rot= 0.999998 -0.000524 -0.001064 0.001272 Ang= -0.20 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 Symmetry not 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) = -2958.54974396 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000229155 -0.000474170 -0.000327818 2 6 -0.000232384 0.000467527 0.000344150 3 6 -0.000161368 0.000383521 0.000480622 4 6 0.000161411 -0.000366482 -0.000389911 5 6 -0.000039389 -0.000032543 0.000029954 6 6 0.000040116 0.000033928 -0.000019913 7 6 -0.000052356 -0.000003383 -0.000016581 8 6 0.000001927 -0.000058663 -0.000030732 9 1 -0.000022243 0.000016991 -0.000010208 10 1 0.000015881 0.000014241 -0.000002355 11 1 -0.000001785 0.000001381 -0.000006391 12 35 0.000013001 -0.000000438 0.000005839 13 1 -0.000046953 -0.000012670 -0.000027097 14 6 0.000020920 0.000009424 -0.000028438 15 1 0.000005034 -0.000016852 -0.000003636 16 1 0.000036080 -0.000001479 -0.000006918 17 1 0.000032953 0.000039667 0.000009433 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480622 RMS 0.000172461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000536770 RMS 0.000100036 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.32D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 9.0571D-01 4.4570D-01 Trust test= 9.99D-01 RLast= 1.49D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.01306 0.01733 0.01962 0.02106 Eigenvalues --- 0.02255 0.02355 0.02564 0.02637 0.02904 Eigenvalues --- 0.03011 0.05915 0.06385 0.12211 0.12955 Eigenvalues --- 0.13138 0.13885 0.14310 0.15234 0.15574 Eigenvalues --- 0.16825 0.19075 0.20300 0.21399 0.22628 Eigenvalues --- 0.23099 0.24634 0.25613 0.31073 0.32135 Eigenvalues --- 0.33410 0.34206 0.34619 0.35554 0.35771 Eigenvalues --- 0.35926 0.36174 0.36588 0.42587 0.43605 Eigenvalues --- 0.46390 0.47806 0.48800 0.912771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.51280951D-07 EMin= 1.67027621D-03 Quartic linear search produced a step of 0.02244. Iteration 1 RMS(Cart)= 0.00232457 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29504 -0.00004 -0.00001 -0.00007 -0.00008 2.29496 R2 2.83997 -0.00009 -0.00000 -0.00009 -0.00010 2.83987 R3 2.86161 0.00001 -0.00000 0.00002 0.00002 2.86163 R4 2.64138 -0.00001 -0.00001 0.00004 0.00003 2.64141 R5 2.64176 -0.00005 -0.00000 -0.00011 -0.00011 2.64165 R6 2.62078 -0.00002 0.00000 -0.00006 -0.00006 2.62072 R7 2.04191 0.00003 -0.00000 0.00003 0.00003 2.04195 R8 2.62136 -0.00003 0.00000 -0.00009 -0.00008 2.62128 R9 3.62582 0.00001 -0.00000 0.00007 0.00006 3.62588 R10 2.63297 0.00004 0.00000 0.00007 0.00007 2.63304 R11 2.04416 -0.00000 0.00000 -0.00001 -0.00001 2.04415 R12 2.61942 -0.00000 0.00000 0.00000 0.00001 2.61943 R13 2.04707 -0.00000 0.00000 -0.00001 -0.00001 2.04706 R14 2.04451 -0.00000 0.00000 -0.00001 -0.00001 2.04450 R15 2.05538 -0.00000 -0.00000 -0.00001 -0.00001 2.05536 R16 2.06605 0.00000 0.00000 0.00008 0.00008 2.06614 R17 2.06535 0.00000 -0.00001 -0.00008 -0.00009 2.06526 A1 2.09811 -0.00003 -0.00002 -0.00010 -0.00013 2.09799 A2 2.10678 0.00018 0.00003 0.00065 0.00067 2.10746 A3 2.07828 -0.00015 0.00001 -0.00056 -0.00055 2.07773 A4 2.12959 -0.00010 0.00000 -0.00032 -0.00032 2.12927 A5 2.06920 0.00005 -0.00000 0.00015 0.00014 2.06934 A6 2.08431 0.00006 0.00001 0.00017 0.00018 2.08450 A7 2.08614 -0.00002 -0.00001 -0.00009 -0.00010 2.08604 A8 2.11161 -0.00004 0.00001 -0.00027 -0.00026 2.11134 A9 2.08544 0.00006 -0.00000 0.00037 0.00036 2.08580 A10 2.11804 0.00000 -0.00000 0.00003 0.00003 2.11807 A11 2.08113 0.00002 -0.00000 0.00008 0.00007 2.08120 A12 2.08402 -0.00002 0.00000 -0.00011 -0.00010 2.08391 A13 2.07588 -0.00000 0.00000 -0.00001 -0.00001 2.07587 A14 2.10086 -0.00000 -0.00000 -0.00003 -0.00003 2.10084 A15 2.10644 0.00001 -0.00000 0.00004 0.00003 2.10648 A16 2.10303 0.00001 -0.00000 0.00006 0.00006 2.10309 A17 2.08321 -0.00003 0.00001 -0.00019 -0.00019 2.08302 A18 2.09694 0.00002 -0.00000 0.00014 0.00013 2.09707 A19 2.09895 -0.00005 -0.00000 -0.00015 -0.00016 2.09879 A20 2.06774 -0.00001 0.00001 -0.00010 -0.00009 2.06765 A21 2.11649 0.00005 -0.00001 0.00026 0.00025 2.11674 A22 1.89706 0.00000 0.00000 0.00027 0.00027 1.89733 A23 1.93418 -0.00002 -0.00005 -0.00073 -0.00078 1.93340 A24 1.93872 -0.00000 0.00005 0.00039 0.00044 1.93916 A25 1.90580 0.00003 -0.00008 0.00016 0.00007 1.90587 A26 1.91245 0.00002 0.00007 0.00036 0.00043 1.91288 A27 1.87538 -0.00003 0.00001 -0.00044 -0.00043 1.87495 D1 -3.03687 -0.00054 0.00000 0.00000 -0.00000 -3.03687 D2 0.09061 -0.00033 0.00054 0.00050 0.00103 0.09164 D3 0.10012 -0.00028 0.00099 -0.00094 0.00005 0.10017 D4 -3.05559 -0.00007 0.00153 -0.00045 0.00108 -3.05451 D5 -0.03958 0.00012 -0.00035 -0.00522 -0.00557 -0.04515 D6 2.05481 0.00014 -0.00048 -0.00531 -0.00579 2.04902 D7 -2.14498 0.00009 -0.00047 -0.00609 -0.00656 -2.15154 D8 3.10664 -0.00014 -0.00135 -0.00427 -0.00562 3.10102 D9 -1.08216 -0.00011 -0.00148 -0.00436 -0.00584 -1.08800 D10 1.00124 -0.00016 -0.00146 -0.00514 -0.00660 0.99464 D11 3.12797 0.00011 0.00016 0.00032 0.00048 3.12845 D12 -0.01132 0.00012 0.00026 0.00017 0.00043 -0.01089 D13 0.00061 -0.00010 -0.00038 -0.00018 -0.00056 0.00005 D14 -3.13868 -0.00009 -0.00028 -0.00033 -0.00061 -3.13929 D15 -3.13271 -0.00010 -0.00024 -0.00026 -0.00049 -3.13320 D16 0.00817 -0.00013 -0.00031 -0.00053 -0.00084 0.00733 D17 -0.00486 0.00010 0.00029 0.00022 0.00051 -0.00434 D18 3.13602 0.00008 0.00022 -0.00005 0.00016 3.13618 D19 0.00308 0.00004 0.00023 0.00009 0.00032 0.00340 D20 -3.13836 0.00003 0.00018 -0.00001 0.00017 -3.13820 D21 -3.14077 0.00003 0.00013 0.00023 0.00036 -3.14041 D22 0.00096 0.00002 0.00008 0.00013 0.00021 0.00118 D23 -0.00251 0.00002 0.00002 -0.00004 -0.00001 -0.00252 D24 3.13959 -0.00001 -0.00007 -0.00008 -0.00015 3.13944 D25 3.13894 0.00004 0.00007 0.00006 0.00014 3.13908 D26 -0.00215 0.00001 -0.00002 0.00002 0.00000 -0.00215 D27 -0.00180 -0.00002 -0.00012 0.00008 -0.00004 -0.00184 D28 3.14132 -0.00003 -0.00014 0.00016 0.00002 3.14134 D29 3.13929 0.00001 -0.00003 0.00012 0.00010 3.13939 D30 -0.00078 -0.00000 -0.00004 0.00020 0.00016 -0.00063 D31 0.00548 -0.00004 -0.00003 -0.00018 -0.00021 0.00527 D32 -3.13537 -0.00002 0.00004 0.00011 0.00015 -3.13522 D33 -3.13765 -0.00003 -0.00002 -0.00025 -0.00027 -3.13792 D34 0.00468 -0.00001 0.00006 0.00003 0.00009 0.00477 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009650 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-4.417634D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.139812 -1.034286 2.750999 2 6 0 -0.374048 -0.333199 2.120957 3 6 0 1.068148 -0.230497 2.530738 4 6 0 1.952817 0.656753 1.911121 5 6 0 3.269805 0.720349 2.340987 6 6 0 3.731686 -0.082713 3.373393 7 6 0 2.846816 -0.966515 3.987642 8 6 0 1.525690 -1.039938 3.574573 9 1 0 0.826407 -1.717343 4.046426 10 1 0 3.200518 -1.596950 4.794421 11 1 0 4.762797 -0.021379 3.694583 12 35 0 4.475960 1.945138 1.488567 13 1 0 1.625175 1.295386 1.103414 14 6 0 -0.854647 0.452885 0.919192 15 1 0 -1.904521 0.224523 0.750071 16 1 0 -0.743167 1.527253 1.088677 17 1 0 -0.276220 0.200533 0.026925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214442 0.000000 3 C 2.360016 1.502797 0.000000 4 C 3.623446 2.537388 1.397776 0.000000 5 C 4.763567 3.799479 2.405703 1.386825 0.000000 6 C 5.002435 4.299814 2.797560 2.418558 1.387122 7 C 4.174575 3.776184 2.414115 2.783194 2.394975 8 C 2.789839 2.494291 1.397902 2.414182 2.768084 9 H 2.451676 2.657890 2.136927 3.385950 3.849813 10 H 4.830179 4.639181 3.396830 3.866439 3.375503 11 H 6.062765 5.381515 3.879265 3.396555 2.147419 12 Br 6.481327 5.395676 4.175248 2.864391 1.918733 13 H 3.973294 2.772107 2.162372 1.080552 2.137068 14 C 2.376659 1.514312 2.600237 2.984517 4.370828 15 H 2.484571 2.129021 3.494937 4.051410 5.436038 16 H 3.079305 2.159428 2.906903 2.950002 4.280574 17 H 3.113060 2.163194 2.874403 2.954139 4.266073 6 7 8 9 10 6 C 0.000000 7 C 1.393342 0.000000 8 C 2.413126 1.386143 0.000000 9 H 3.400828 2.156212 1.081905 0.000000 10 H 2.143449 1.083257 2.145540 2.492065 0.000000 11 H 1.081718 2.156420 3.395693 4.300610 2.476446 12 Br 2.866826 4.168598 4.686811 5.768505 5.010171 13 H 3.389595 3.863596 3.401509 4.286711 4.946801 14 C 5.229190 5.013074 3.865950 4.161181 5.971900 15 H 6.224392 5.871596 4.619851 4.700508 6.762836 16 H 5.276005 5.245079 4.232949 4.662536 6.248666 17 H 5.228995 5.177125 4.167907 4.588074 6.168279 11 12 13 14 15 11 H 0.000000 12 Br 2.969170 0.000000 13 H 4.276996 2.949151 0.000000 14 C 6.283582 5.564745 2.625503 0.000000 15 H 7.292719 6.649544 3.705450 1.087652 0.000000 16 H 6.285272 5.251078 2.379711 1.093353 1.777780 17 H 6.236397 5.269085 2.443939 1.092886 1.781819 16 17 16 H 0.000000 17 H 1.762255 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9543391 0.4763539 0.3841293 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4749369230 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.29D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001389 -0.000760 0.000623 Rot= 1.000000 0.000140 -0.000098 0.000099 Ang= 0.02 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) = -2958.54974441 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000135130 -0.000460798 -0.000363631 2 6 -0.000124009 0.000466295 0.000333043 3 6 -0.000133589 0.000369942 0.000384862 4 6 0.000136501 -0.000376873 -0.000351723 5 6 -0.000017573 0.000005197 -0.000010767 6 6 0.000011702 -0.000003969 0.000005765 7 6 -0.000015746 0.000002521 -0.000004771 8 6 0.000012135 -0.000005830 0.000008284 9 1 -0.000005945 0.000003091 -0.000002613 10 1 0.000005372 -0.000001390 -0.000000416 11 1 -0.000002632 -0.000000588 0.000001432 12 35 0.000004269 -0.000000560 0.000002065 13 1 -0.000004054 0.000000648 -0.000001825 14 6 0.000001306 0.000006057 0.000000081 15 1 -0.000000755 -0.000000745 -0.000001196 16 1 -0.000002084 0.000000489 0.000002348 17 1 -0.000000026 -0.000003487 -0.000000937 ------------------------------------------------------------------- Cartesian Forces: Max 0.000466295 RMS 0.000159356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000510472 RMS 0.000088494 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 32 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.48D-07 DEPred=-4.42D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.50D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00164 0.01314 0.01733 0.01960 0.02114 Eigenvalues --- 0.02255 0.02355 0.02564 0.02637 0.02904 Eigenvalues --- 0.03012 0.05972 0.06384 0.12227 0.12810 Eigenvalues --- 0.13089 0.13887 0.14311 0.15221 0.15574 Eigenvalues --- 0.16827 0.19076 0.20217 0.21448 0.22602 Eigenvalues --- 0.23049 0.24659 0.25671 0.31147 0.32282 Eigenvalues --- 0.33336 0.34213 0.34621 0.35580 0.35779 Eigenvalues --- 0.35948 0.36170 0.36536 0.42556 0.43605 Eigenvalues --- 0.46326 0.47845 0.48797 0.912341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.51450917D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.03097 -0.03097 Iteration 1 RMS(Cart)= 0.00007695 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29496 -0.00001 -0.00000 -0.00001 -0.00001 2.29495 R2 2.83987 -0.00000 -0.00000 -0.00000 -0.00001 2.83987 R3 2.86163 0.00000 0.00000 0.00002 0.00002 2.86165 R4 2.64141 -0.00000 0.00000 0.00000 0.00000 2.64142 R5 2.64165 0.00000 -0.00000 0.00000 0.00000 2.64165 R6 2.62072 -0.00001 -0.00000 -0.00002 -0.00002 2.62070 R7 2.04195 0.00000 0.00000 0.00001 0.00001 2.04195 R8 2.62128 0.00001 -0.00000 0.00003 0.00002 2.62130 R9 3.62588 0.00000 0.00000 0.00001 0.00001 3.62589 R10 2.63304 0.00000 0.00000 0.00000 0.00000 2.63304 R11 2.04415 -0.00000 -0.00000 -0.00001 -0.00001 2.04414 R12 2.61943 -0.00001 0.00000 -0.00002 -0.00002 2.61941 R13 2.04706 0.00000 -0.00000 0.00001 0.00001 2.04707 R14 2.04450 0.00000 -0.00000 0.00000 0.00000 2.04451 R15 2.05536 0.00000 -0.00000 0.00000 0.00000 2.05537 R16 2.06614 0.00000 0.00000 0.00000 0.00000 2.06614 R17 2.06526 0.00000 -0.00000 0.00000 0.00000 2.06526 A1 2.09799 0.00001 -0.00000 0.00003 0.00003 2.09802 A2 2.10746 -0.00000 0.00002 -0.00005 -0.00003 2.10743 A3 2.07773 -0.00000 -0.00002 0.00002 -0.00000 2.07773 A4 2.12927 -0.00001 -0.00001 -0.00002 -0.00003 2.12925 A5 2.06934 0.00000 0.00000 0.00000 0.00000 2.06935 A6 2.08450 0.00001 0.00001 0.00002 0.00002 2.08452 A7 2.08604 -0.00000 -0.00000 -0.00001 -0.00001 2.08603 A8 2.11134 -0.00000 -0.00001 -0.00002 -0.00002 2.11132 A9 2.08580 0.00000 0.00001 0.00002 0.00003 2.08584 A10 2.11807 -0.00000 0.00000 -0.00000 -0.00000 2.11807 A11 2.08120 0.00001 0.00000 0.00004 0.00004 2.08124 A12 2.08391 -0.00001 -0.00000 -0.00003 -0.00004 2.08388 A13 2.07587 -0.00000 -0.00000 0.00000 0.00000 2.07587 A14 2.10084 0.00000 -0.00000 0.00000 0.00000 2.10084 A15 2.10648 -0.00000 0.00000 -0.00001 -0.00000 2.10647 A16 2.10309 0.00000 0.00000 0.00000 0.00000 2.10309 A17 2.08302 -0.00001 -0.00001 -0.00003 -0.00004 2.08299 A18 2.09707 0.00000 0.00000 0.00003 0.00003 2.09710 A19 2.09879 -0.00000 -0.00000 -0.00001 -0.00001 2.09878 A20 2.06765 -0.00000 -0.00000 -0.00004 -0.00005 2.06761 A21 2.11674 0.00001 0.00001 0.00005 0.00006 2.11680 A22 1.89733 -0.00000 0.00001 -0.00003 -0.00002 1.89730 A23 1.93340 -0.00000 -0.00002 0.00001 -0.00001 1.93339 A24 1.93916 -0.00000 0.00001 -0.00001 0.00000 1.93916 A25 1.90587 0.00000 0.00000 -0.00001 -0.00001 1.90586 A26 1.91288 -0.00000 0.00001 -0.00001 -0.00000 1.91288 A27 1.87495 0.00000 -0.00001 0.00006 0.00004 1.87500 D1 -3.03687 -0.00051 -0.00000 0.00000 -0.00000 -3.03687 D2 0.09164 -0.00033 0.00003 -0.00007 -0.00004 0.09161 D3 0.10017 -0.00027 0.00000 -0.00001 -0.00001 0.10016 D4 -3.05451 -0.00009 0.00003 -0.00008 -0.00004 -3.05455 D5 -0.04515 0.00012 -0.00017 -0.00002 -0.00020 -0.04535 D6 2.04902 0.00012 -0.00018 -0.00005 -0.00023 2.04879 D7 -2.15154 0.00012 -0.00020 0.00002 -0.00018 -2.15172 D8 3.10102 -0.00012 -0.00017 -0.00001 -0.00019 3.10084 D9 -1.08800 -0.00012 -0.00018 -0.00004 -0.00022 -1.08822 D10 0.99464 -0.00012 -0.00020 0.00003 -0.00017 0.99447 D11 3.12845 0.00010 0.00001 -0.00005 -0.00004 3.12842 D12 -0.01089 0.00011 0.00001 -0.00004 -0.00002 -0.01091 D13 0.00005 -0.00009 -0.00002 0.00001 -0.00000 0.00005 D14 -3.13929 -0.00008 -0.00002 0.00003 0.00001 -3.13928 D15 -3.13320 -0.00009 -0.00002 0.00004 0.00002 -3.13318 D16 0.00733 -0.00011 -0.00003 0.00001 -0.00001 0.00731 D17 -0.00434 0.00009 0.00002 -0.00003 -0.00001 -0.00436 D18 3.13618 0.00007 0.00000 -0.00005 -0.00005 3.13613 D19 0.00340 0.00004 0.00001 0.00001 0.00002 0.00342 D20 -3.13820 0.00002 0.00001 0.00000 0.00001 -3.13819 D21 -3.14041 0.00002 0.00001 -0.00001 0.00000 -3.14041 D22 0.00118 0.00001 0.00001 -0.00001 -0.00000 0.00117 D23 -0.00252 0.00002 -0.00000 -0.00001 -0.00002 -0.00254 D24 3.13944 -0.00001 -0.00000 0.00001 0.00000 3.13944 D25 3.13908 0.00003 0.00000 -0.00001 -0.00001 3.13907 D26 -0.00215 0.00001 0.00000 0.00001 0.00001 -0.00214 D27 -0.00184 -0.00002 -0.00000 0.00000 0.00000 -0.00184 D28 3.14134 -0.00003 0.00000 -0.00003 -0.00003 3.14131 D29 3.13939 0.00000 0.00000 -0.00002 -0.00002 3.13937 D30 -0.00063 -0.00001 0.00000 -0.00005 -0.00004 -0.00067 D31 0.00527 -0.00003 -0.00001 0.00002 0.00001 0.00528 D32 -3.13522 -0.00002 0.00000 0.00004 0.00005 -3.13518 D33 -3.13792 -0.00002 -0.00001 0.00005 0.00004 -3.13788 D34 0.00477 -0.00001 0.00000 0.00007 0.00007 0.00485 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-3.431882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2144 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5028 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3978 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3979 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3868 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3861 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2059 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7485 -DE/DX = 0.0 ! ! A3 A(3,2,14) 119.0451 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.9983 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5646 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4329 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5212 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.971 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5078 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3565 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2441 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3994 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9386 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3692 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6922 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4981 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3485 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1533 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2519 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.4678 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.2803 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7088 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.7756 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.1055 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.1982 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.6001 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4269 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -173.9999 -DE/DX = -0.0005 ! ! D2 D(1,2,3,8) 5.2506 -DE/DX = -0.0003 ! ! D3 D(14,2,3,4) 5.7392 -DE/DX = -0.0003 ! ! D4 D(14,2,3,8) -175.0104 -DE/DX = -0.0001 ! ! D5 D(1,2,14,15) -2.587 -DE/DX = 0.0001 ! ! D6 D(1,2,14,16) 117.4 -DE/DX = 0.0001 ! ! D7 D(1,2,14,17) -123.2739 -DE/DX = 0.0001 ! ! D8 D(3,2,14,15) 177.6754 -DE/DX = -0.0001 ! ! D9 D(3,2,14,16) -62.3376 -DE/DX = -0.0001 ! ! D10 D(3,2,14,17) 56.9885 -DE/DX = -0.0001 ! ! D11 D(2,3,4,5) 179.2472 -DE/DX = 0.0001 ! ! D12 D(2,3,4,13) -0.6238 -DE/DX = 0.0001 ! ! D13 D(8,3,4,5) 0.003 -DE/DX = -0.0001 ! ! D14 D(8,3,4,13) -179.868 -DE/DX = -0.0001 ! ! D15 D(2,3,8,7) -179.5191 -DE/DX = -0.0001 ! ! D16 D(2,3,8,9) 0.4197 -DE/DX = -0.0001 ! ! D17 D(4,3,8,7) -0.2489 -DE/DX = 0.0001 ! ! D18 D(4,3,8,9) 179.6899 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 0.1949 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.8055 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9322 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0674 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.1444 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8766 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.856 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.123 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1053 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9853 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.8736 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0358 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.3019 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.6351 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.7894 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.2735 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01370415 RMS(Int)= 0.00897531 Iteration 2 RMS(Cart)= 0.00018490 RMS(Int)= 0.00897383 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00897383 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897383 Iteration 1 RMS(Cart)= 0.00784689 RMS(Int)= 0.00513968 Iteration 2 RMS(Cart)= 0.00449345 RMS(Int)= 0.00573389 Iteration 3 RMS(Cart)= 0.00257259 RMS(Int)= 0.00651152 Iteration 4 RMS(Cart)= 0.00147273 RMS(Int)= 0.00705416 Iteration 5 RMS(Cart)= 0.00084307 RMS(Int)= 0.00738927 Iteration 6 RMS(Cart)= 0.00048261 RMS(Int)= 0.00758798 Iteration 7 RMS(Cart)= 0.00027626 RMS(Int)= 0.00770378 Iteration 8 RMS(Cart)= 0.00015814 RMS(Int)= 0.00777072 Iteration 9 RMS(Cart)= 0.00009053 RMS(Int)= 0.00780924 Iteration 10 RMS(Cart)= 0.00005182 RMS(Int)= 0.00783135 Iteration 11 RMS(Cart)= 0.00002966 RMS(Int)= 0.00784403 Iteration 12 RMS(Cart)= 0.00001698 RMS(Int)= 0.00785130 Iteration 13 RMS(Cart)= 0.00000972 RMS(Int)= 0.00785546 Iteration 14 RMS(Cart)= 0.00000556 RMS(Int)= 0.00785784 Iteration 15 RMS(Cart)= 0.00000319 RMS(Int)= 0.00785921 Iteration 16 RMS(Cart)= 0.00000182 RMS(Int)= 0.00785999 Iteration 17 RMS(Cart)= 0.00000104 RMS(Int)= 0.00786044 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.157585 -0.963778 2.801988 2 6 0 -0.374583 -0.330343 2.122890 3 6 0 1.072488 -0.242445 2.518729 4 6 0 1.951170 0.663496 1.917581 5 6 0 3.267092 0.729676 2.350249 6 6 0 3.732250 -0.083107 3.373392 7 6 0 2.850556 -0.976399 3.978150 8 6 0 1.530564 -1.052566 3.561970 9 1 0 0.832812 -1.734577 4.029440 10 1 0 3.205312 -1.610684 4.781447 11 1 0 4.762197 -0.018825 3.697712 12 35 0 4.466168 1.974814 1.517494 13 1 0 1.619958 1.313388 1.120359 14 6 0 -0.851941 0.437743 0.908237 15 1 0 -1.912656 0.242627 0.766876 16 1 0 -0.698826 1.511923 1.043788 17 1 0 -0.301573 0.139057 0.012387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214704 0.000000 3 C 2.360886 1.502807 0.000000 4 C 3.618639 2.537517 1.397923 0.000000 5 C 4.759162 3.799622 2.406177 1.386807 0.000000 6 C 5.001256 4.300110 2.798243 2.418480 1.387014 7 C 4.177165 3.776360 2.414565 2.782821 2.394630 8 C 2.794925 2.494422 1.398028 2.413668 2.767703 9 H 2.462204 2.657933 2.136855 3.385473 3.849408 10 H 4.834420 4.639271 3.397191 3.866069 3.375177 11 H 6.061277 5.381786 3.879943 3.396514 2.147382 12 Br 6.473936 5.395658 4.175616 2.864410 1.918759 13 H 3.965867 2.772204 2.162354 1.080566 2.136913 14 C 2.375704 1.514335 2.599956 2.987837 4.373907 15 H 2.483390 2.129023 3.495049 4.053443 5.438205 16 H 3.070965 2.159523 2.896690 2.916474 4.248206 17 H 3.119435 2.163306 2.883633 2.996606 4.306948 6 7 8 9 10 6 C 0.000000 7 C 1.393229 0.000000 8 C 2.413054 1.386140 0.000000 9 H 3.400660 2.156097 1.081908 0.000000 10 H 2.143309 1.083261 2.145553 2.491911 0.000000 11 H 1.081715 2.156378 3.395659 4.300455 2.476365 12 Br 2.866711 4.168296 4.686436 5.768079 5.009884 13 H 3.389414 3.863219 3.401058 4.286308 4.946423 14 C 5.230973 5.013247 3.865185 4.159240 5.971525 15 H 6.226153 5.872520 4.620156 4.700134 6.763515 16 H 5.254103 5.234533 4.229424 4.669025 6.242040 17 H 5.255229 5.187238 4.168481 4.575374 6.172825 11 12 13 14 15 11 H 0.000000 12 Br 2.969105 0.000000 13 H 4.276822 2.948917 0.000000 14 C 6.285553 5.569208 2.630977 0.000000 15 H 7.294643 6.652315 3.708212 1.087735 0.000000 16 H 6.261731 5.207286 2.328527 1.093473 1.777970 17 H 6.264848 5.326040 2.509768 1.093007 1.782012 16 17 16 H 0.000000 17 H 1.762486 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9507483 0.4764090 0.3844051 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4461930957 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.31D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.007153 0.046774 0.017315 Rot= 0.999994 -0.003393 -0.000134 -0.000803 Ang= -0.40 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) = -2958.54942506 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001190817 -0.002428642 -0.001657459 2 6 -0.001703581 0.005171852 0.003260779 3 6 -0.000215701 0.000904308 0.001674326 4 6 0.000234556 -0.001380539 -0.001540062 5 6 -0.000065165 0.000138419 0.000126506 6 6 0.000011482 0.000142539 0.000132258 7 6 -0.000062163 -0.000059949 0.000062439 8 6 0.000109035 -0.000800237 -0.000786130 9 1 0.000014933 -0.000027318 0.000059268 10 1 -0.000006685 -0.000014757 -0.000009759 11 1 0.000007288 -0.000043014 -0.000032498 12 35 -0.000035162 0.000017836 0.000030414 13 1 0.000071053 -0.000153669 -0.000145366 14 6 0.000446661 -0.001439124 -0.001194359 15 1 0.000046402 0.000039341 -0.000005313 16 1 -0.000099704 -0.000292817 0.000191421 17 1 0.000055934 0.000225772 -0.000166465 ------------------------------------------------------------------- Cartesian Forces: Max 0.005171852 RMS 0.001117427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002098742 RMS 0.000465195 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00164 0.01317 0.01733 0.01959 0.02114 Eigenvalues --- 0.02255 0.02355 0.02564 0.02637 0.02905 Eigenvalues --- 0.03019 0.05972 0.06385 0.12227 0.12809 Eigenvalues --- 0.13088 0.13886 0.14310 0.15220 0.15574 Eigenvalues --- 0.16827 0.19051 0.20207 0.21438 0.22602 Eigenvalues --- 0.23046 0.24648 0.25661 0.31140 0.32271 Eigenvalues --- 0.33335 0.34213 0.34620 0.35579 0.35778 Eigenvalues --- 0.35942 0.36169 0.36535 0.42552 0.43602 Eigenvalues --- 0.46322 0.47844 0.48796 0.912341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56034447D-04 EMin= 1.64244404D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02886916 RMS(Int)= 0.00049526 Iteration 2 RMS(Cart)= 0.00076442 RMS(Int)= 0.00005879 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00005879 Iteration 1 RMS(Cart)= 0.00000403 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000295 Iteration 3 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000335 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000362 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29546 -0.00043 0.00000 -0.00068 -0.00068 2.29478 R2 2.83989 -0.00013 0.00000 -0.00021 -0.00021 2.83968 R3 2.86168 0.00006 0.00000 -0.00003 -0.00003 2.86165 R4 2.64169 -0.00016 0.00000 -0.00046 -0.00046 2.64123 R5 2.64189 -0.00005 0.00000 -0.00028 -0.00027 2.64162 R6 2.62068 0.00001 0.00000 -0.00005 -0.00006 2.62063 R7 2.04197 -0.00001 0.00000 0.00009 0.00009 2.04206 R8 2.62108 0.00011 0.00000 0.00035 0.00034 2.62142 R9 3.62593 -0.00002 0.00000 -0.00004 -0.00004 3.62588 R10 2.63282 0.00009 0.00000 0.00022 0.00022 2.63304 R11 2.04415 -0.00001 0.00000 -0.00005 -0.00005 2.04409 R12 2.61943 -0.00005 0.00000 -0.00009 -0.00009 2.61934 R13 2.04707 -0.00000 0.00000 0.00003 0.00003 2.04710 R14 2.04451 0.00003 0.00000 0.00007 0.00007 2.04458 R15 2.05552 -0.00005 0.00000 -0.00004 -0.00004 2.05548 R16 2.06636 -0.00028 0.00000 0.00008 0.00008 2.06644 R17 2.06548 0.00010 0.00000 -0.00058 -0.00058 2.06491 A1 2.09895 -0.00060 0.00000 -0.00096 -0.00124 2.09771 A2 2.10566 0.00052 0.00000 0.00256 0.00228 2.10794 A3 2.07732 0.00019 0.00000 0.00046 0.00017 2.07750 A4 2.12926 -0.00009 0.00000 -0.00051 -0.00059 2.12867 A5 2.06936 -0.00013 0.00000 0.00005 -0.00003 2.06933 A6 2.08344 0.00026 0.00000 0.00151 0.00143 2.08487 A7 2.08656 -0.00016 0.00000 -0.00079 -0.00080 2.08576 A8 2.11107 0.00009 0.00000 0.00009 0.00009 2.11116 A9 2.08556 0.00006 0.00000 0.00070 0.00070 2.08626 A10 2.11812 0.00002 0.00000 0.00004 0.00002 2.11814 A11 2.08122 -0.00003 0.00000 0.00017 0.00017 2.08139 A12 2.08385 0.00002 0.00000 -0.00020 -0.00019 2.08366 A13 2.07565 0.00002 0.00000 0.00025 0.00024 2.07589 A14 2.10094 -0.00000 0.00000 -0.00003 -0.00003 2.10091 A15 2.10658 -0.00002 0.00000 -0.00020 -0.00020 2.10638 A16 2.10313 -0.00005 0.00000 -0.00008 -0.00009 2.10304 A17 2.08296 0.00004 0.00000 -0.00019 -0.00019 2.08277 A18 2.09709 0.00001 0.00000 0.00028 0.00028 2.09737 A19 2.09929 -0.00008 0.00000 -0.00068 -0.00067 2.09861 A20 2.06735 0.00010 0.00000 0.00044 0.00044 2.06779 A21 2.11655 -0.00002 0.00000 0.00024 0.00024 2.11678 A22 1.89722 0.00004 0.00000 0.00054 0.00053 1.89775 A23 1.93338 -0.00038 0.00000 -0.00231 -0.00231 1.93107 A24 1.93916 0.00039 0.00000 0.00175 0.00175 1.94091 A25 1.90590 0.00001 0.00000 -0.00326 -0.00326 1.90265 A26 1.91292 -0.00005 0.00000 0.00297 0.00296 1.91589 A27 1.87501 -0.00002 0.00000 0.00027 0.00027 1.87528 D1 -2.93216 -0.00210 0.00000 0.00000 0.00001 -2.93215 D2 0.15817 -0.00120 0.00000 0.02400 0.02400 0.18217 D3 0.15612 0.00002 0.00000 0.04414 0.04410 0.20022 D4 -3.03674 0.00093 0.00000 0.06814 0.06810 -2.96864 D5 -0.06981 0.00109 0.00000 -0.01324 -0.01321 -0.08302 D6 2.02432 0.00089 0.00000 -0.01831 -0.01829 2.00603 D7 -2.17618 0.00087 0.00000 -0.01835 -0.01833 -2.19451 D8 3.12531 -0.00101 0.00000 -0.05744 -0.05746 3.06784 D9 -1.06375 -0.00120 0.00000 -0.06251 -0.06254 -1.12629 D10 1.01894 -0.00122 0.00000 -0.06255 -0.06258 0.95636 D11 3.10764 0.00026 0.00000 0.00720 0.00721 3.11485 D12 -0.03386 0.00039 0.00000 0.01158 0.01159 -0.02227 D13 0.01772 -0.00064 0.00000 -0.01695 -0.01696 0.00076 D14 -3.12378 -0.00051 0.00000 -0.01256 -0.01257 -3.13636 D15 -3.11375 -0.00029 0.00000 -0.01048 -0.01049 -3.12424 D16 0.02926 -0.00045 0.00000 -0.01411 -0.01412 0.01514 D17 -0.02205 0.00058 0.00000 0.01282 0.01283 -0.00922 D18 3.12096 0.00042 0.00000 0.00919 0.00920 3.13016 D19 -0.00373 0.00030 0.00000 0.01017 0.01017 0.00644 D20 3.14028 0.00022 0.00000 0.00789 0.00789 -3.13501 D21 3.13778 0.00017 0.00000 0.00585 0.00585 -3.13956 D22 -0.00139 0.00010 0.00000 0.00357 0.00357 0.00217 D23 -0.00613 0.00012 0.00000 0.00103 0.00102 -0.00511 D24 3.14064 -0.00008 0.00000 -0.00311 -0.00311 3.13753 D25 3.13304 0.00019 0.00000 0.00331 0.00330 3.13634 D26 -0.00338 -0.00000 0.00000 -0.00083 -0.00083 -0.00421 D27 0.00184 -0.00018 0.00000 -0.00531 -0.00531 -0.00348 D28 -3.13597 -0.00019 0.00000 -0.00617 -0.00617 3.14105 D29 3.13824 0.00001 0.00000 -0.00116 -0.00117 3.13707 D30 0.00043 0.00000 0.00000 -0.00202 -0.00202 -0.00159 D31 0.01229 -0.00017 0.00000 -0.00166 -0.00166 0.01063 D32 -3.13076 -0.00001 0.00000 0.00207 0.00208 -3.12868 D33 -3.13311 -0.00016 0.00000 -0.00080 -0.00080 -3.13391 D34 0.00702 0.00000 0.00000 0.00293 0.00293 0.00995 Item Value Threshold Converged? Maximum Force 0.001281 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.094113 0.001800 NO RMS Displacement 0.028871 0.001200 NO Predicted change in Energy=-1.307812D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.166676 -0.924714 2.830956 2 6 0 -0.383182 -0.297696 2.147128 3 6 0 1.065394 -0.217335 2.538615 4 6 0 1.946984 0.681785 1.932075 5 6 0 3.266564 0.735069 2.355182 6 6 0 3.734733 -0.092286 3.365436 7 6 0 2.852794 -0.988190 3.966220 8 6 0 1.527956 -1.048244 3.563168 9 1 0 0.829403 -1.730663 4.028929 10 1 0 3.211730 -1.637643 4.755443 11 1 0 4.768222 -0.039906 3.680407 12 35 0 4.467917 1.979690 1.524994 13 1 0 1.614239 1.338708 1.141216 14 6 0 -0.848177 0.422760 0.898976 15 1 0 -1.898378 0.192825 0.733682 16 1 0 -0.733934 1.504296 1.012997 17 1 0 -0.262185 0.121545 0.027265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214345 0.000000 3 C 2.359658 1.502695 0.000000 4 C 3.617141 2.536791 1.397680 0.000000 5 C 4.757610 3.798755 2.405383 1.386777 0.000000 6 C 5.000242 4.299267 2.797256 2.418627 1.387195 7 C 4.177200 3.775900 2.413933 2.783354 2.395052 8 C 2.795073 2.494181 1.397885 2.414343 2.768067 9 H 2.463539 2.657993 2.137028 3.386103 3.849808 10 H 4.835531 4.639198 3.396816 3.866618 3.375502 11 H 6.060319 5.380926 3.878931 3.396599 2.147507 12 Br 6.472228 5.395063 4.175106 2.864502 1.918735 13 H 3.963810 2.771167 2.162227 1.080613 2.137352 14 C 2.376904 1.514319 2.599979 2.991206 4.375976 15 H 2.486532 2.129381 3.494276 4.057344 5.440581 16 H 3.064691 2.157883 2.920464 2.951026 4.289191 17 H 3.126251 2.164307 2.860802 2.970286 4.271731 6 7 8 9 10 6 C 0.000000 7 C 1.393343 0.000000 8 C 2.413053 1.386094 0.000000 9 H 3.400801 2.156226 1.081945 0.000000 10 H 2.143310 1.083280 2.145695 2.492380 0.000000 11 H 1.081688 2.156339 3.395559 4.300515 2.476112 12 Br 2.866683 4.168516 4.686781 5.768466 5.009880 13 H 3.389896 3.863823 3.401593 4.286711 4.947047 14 C 5.229891 5.009586 3.861059 4.153084 5.966610 15 H 6.224096 5.866664 4.613676 4.690336 6.755619 16 H 5.296417 5.272442 4.258518 4.690930 6.280601 17 H 5.211955 5.142955 4.132266 4.542637 6.125235 11 12 13 14 15 11 H 0.000000 12 Br 2.968966 0.000000 13 H 4.277345 2.949852 0.000000 14 C 6.284454 5.574656 2.638396 0.000000 15 H 7.292525 6.659488 3.717205 1.087711 0.000000 16 H 6.306613 5.248562 2.357494 1.093514 1.775923 17 H 6.219045 5.298090 2.498667 1.092701 1.783601 16 17 16 H 0.000000 17 H 1.762446 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9515546 0.4761010 0.3845017 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4335950963 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.32D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.011816 0.030546 0.019023 Rot= 0.999999 -0.000643 -0.000903 0.001323 Ang= -0.20 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 Symmetry not 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) = -2958.54955541 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000286156 -0.001042941 -0.000589349 2 6 -0.000308315 0.001068259 0.000544470 3 6 -0.000261465 0.000706381 0.000893259 4 6 0.000182258 -0.000748057 -0.000769441 5 6 0.000083243 -0.000024797 0.000051205 6 6 -0.000058519 0.000006510 -0.000017381 7 6 0.000120716 -0.000002680 0.000014150 8 6 -0.000148208 0.000020862 -0.000088479 9 1 0.000037125 -0.000017912 0.000016822 10 1 -0.000031483 0.000005765 0.000003330 11 1 0.000010695 0.000001098 -0.000005827 12 35 -0.000016882 0.000002902 -0.000007347 13 1 -0.000007956 -0.000001023 -0.000021209 14 6 0.000065759 -0.000006965 -0.000005278 15 1 0.000011876 -0.000011880 0.000004657 16 1 0.000016485 0.000006607 -0.000017875 17 1 0.000018515 0.000037870 -0.000005706 ------------------------------------------------------------------- Cartesian Forces: Max 0.001068259 RMS 0.000333427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001052249 RMS 0.000185356 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.30D-04 DEPred=-1.31D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 9.0571D-01 4.3149D-01 Trust test= 9.97D-01 RLast= 1.44D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.01317 0.01733 0.01959 0.02108 Eigenvalues --- 0.02254 0.02357 0.02564 0.02640 0.02905 Eigenvalues --- 0.03022 0.05973 0.06386 0.12219 0.12802 Eigenvalues --- 0.13093 0.13877 0.14308 0.15225 0.15572 Eigenvalues --- 0.16828 0.19065 0.20214 0.21441 0.22600 Eigenvalues --- 0.23048 0.24657 0.25678 0.31134 0.32255 Eigenvalues --- 0.33349 0.34223 0.34623 0.35578 0.35778 Eigenvalues --- 0.35943 0.36169 0.36540 0.42540 0.43603 Eigenvalues --- 0.46331 0.47850 0.48797 0.912471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35889197D-07 EMin= 1.64492267D-03 Quartic linear search produced a step of 0.01874. Iteration 1 RMS(Cart)= 0.00194135 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000450 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29478 0.00002 -0.00001 -0.00001 -0.00002 2.29476 R2 2.83968 -0.00007 -0.00000 -0.00008 -0.00008 2.83960 R3 2.86165 -0.00000 -0.00000 -0.00004 -0.00004 2.86161 R4 2.64123 -0.00002 -0.00001 -0.00001 -0.00002 2.64121 R5 2.64162 -0.00006 -0.00001 -0.00015 -0.00015 2.64147 R6 2.62063 0.00004 -0.00000 0.00007 0.00007 2.62070 R7 2.04206 0.00002 0.00000 0.00003 0.00003 2.04209 R8 2.62142 -0.00003 0.00001 -0.00006 -0.00006 2.62136 R9 3.62588 -0.00001 -0.00000 -0.00004 -0.00004 3.62585 R10 2.63304 -0.00001 0.00000 -0.00007 -0.00007 2.63297 R11 2.04409 0.00001 -0.00000 0.00002 0.00002 2.04412 R12 2.61934 0.00007 -0.00000 0.00021 0.00021 2.61955 R13 2.04710 -0.00001 0.00000 -0.00003 -0.00003 2.04707 R14 2.04458 -0.00001 0.00000 -0.00003 -0.00003 2.04455 R15 2.05548 -0.00001 -0.00000 -0.00001 -0.00001 2.05547 R16 2.06644 0.00001 0.00000 0.00008 0.00008 2.06652 R17 2.06491 0.00000 -0.00001 -0.00005 -0.00006 2.06485 A1 2.09771 -0.00003 -0.00002 -0.00009 -0.00012 2.09759 A2 2.10794 0.00018 0.00004 0.00061 0.00065 2.10859 A3 2.07750 -0.00014 0.00000 -0.00052 -0.00052 2.07697 A4 2.12867 -0.00005 -0.00001 -0.00011 -0.00012 2.12855 A5 2.06933 0.00002 -0.00000 0.00007 0.00007 2.06940 A6 2.08487 0.00004 0.00003 0.00004 0.00007 2.08493 A7 2.08576 -0.00001 -0.00001 0.00001 -0.00001 2.08576 A8 2.11116 -0.00000 0.00000 -0.00003 -0.00003 2.11113 A9 2.08626 0.00001 0.00001 0.00002 0.00003 2.08629 A10 2.11814 -0.00001 0.00000 -0.00002 -0.00002 2.11812 A11 2.08139 -0.00003 0.00000 -0.00012 -0.00012 2.08127 A12 2.08366 0.00004 -0.00000 0.00014 0.00014 2.08380 A13 2.07589 0.00001 0.00000 0.00001 0.00001 2.07590 A14 2.10091 -0.00001 -0.00000 -0.00004 -0.00004 2.10087 A15 2.10638 0.00000 -0.00000 0.00003 0.00003 2.10641 A16 2.10304 -0.00000 -0.00000 0.00002 0.00002 2.10306 A17 2.08277 0.00003 -0.00000 0.00019 0.00019 2.08296 A18 2.09737 -0.00003 0.00001 -0.00021 -0.00021 2.09716 A19 2.09861 -0.00002 -0.00001 -0.00006 -0.00007 2.09854 A20 2.06779 0.00006 0.00001 0.00041 0.00041 2.06820 A21 2.11678 -0.00003 0.00000 -0.00035 -0.00034 2.11644 A22 1.89775 -0.00001 0.00001 0.00011 0.00012 1.89787 A23 1.93107 0.00001 -0.00004 -0.00045 -0.00049 1.93058 A24 1.94091 0.00002 0.00003 0.00049 0.00052 1.94143 A25 1.90265 0.00001 -0.00006 -0.00001 -0.00007 1.90258 A26 1.91589 0.00001 0.00006 0.00018 0.00023 1.91612 A27 1.87528 -0.00003 0.00001 -0.00033 -0.00033 1.87495 D1 -2.93215 -0.00105 0.00000 0.00000 -0.00000 -2.93215 D2 0.18217 -0.00066 0.00045 0.00019 0.00064 0.18281 D3 0.20022 -0.00056 0.00083 -0.00072 0.00010 0.20033 D4 -2.96864 -0.00016 0.00128 -0.00053 0.00074 -2.96790 D5 -0.08302 0.00024 -0.00025 -0.00445 -0.00470 -0.08772 D6 2.00603 0.00025 -0.00034 -0.00466 -0.00500 2.00103 D7 -2.19451 0.00023 -0.00034 -0.00505 -0.00540 -2.19990 D8 3.06784 -0.00026 -0.00108 -0.00372 -0.00480 3.06305 D9 -1.12629 -0.00025 -0.00117 -0.00393 -0.00510 -1.13139 D10 0.95636 -0.00027 -0.00117 -0.00432 -0.00550 0.95087 D11 3.11485 0.00022 0.00014 0.00023 0.00037 3.11522 D12 -0.02227 0.00023 0.00022 0.00000 0.00022 -0.02205 D13 0.00076 -0.00018 -0.00032 0.00004 -0.00028 0.00049 D14 -3.13636 -0.00017 -0.00024 -0.00019 -0.00042 -3.13678 D15 -3.12424 -0.00020 -0.00020 -0.00017 -0.00037 -3.12461 D16 0.01514 -0.00022 -0.00026 0.00001 -0.00026 0.01488 D17 -0.00922 0.00018 0.00024 0.00001 0.00025 -0.00896 D18 3.13016 0.00016 0.00017 0.00019 0.00036 3.13052 D19 0.00644 0.00007 0.00019 -0.00006 0.00013 0.00657 D20 -3.13501 0.00005 0.00015 -0.00008 0.00007 -3.13494 D21 -3.13956 0.00006 0.00011 0.00016 0.00027 -3.13929 D22 0.00217 0.00003 0.00007 0.00015 0.00021 0.00239 D23 -0.00511 0.00004 0.00002 0.00003 0.00005 -0.00506 D24 3.13753 -0.00001 -0.00006 0.00000 -0.00006 3.13747 D25 3.13634 0.00006 0.00006 0.00004 0.00011 3.13645 D26 -0.00421 0.00001 -0.00002 0.00002 0.00000 -0.00420 D27 -0.00348 -0.00004 -0.00010 0.00003 -0.00007 -0.00355 D28 3.14105 -0.00006 -0.00012 0.00020 0.00008 3.14113 D29 3.13707 0.00001 -0.00002 0.00006 0.00003 3.13710 D30 -0.00159 -0.00000 -0.00004 0.00022 0.00018 -0.00141 D31 0.01063 -0.00007 -0.00003 -0.00005 -0.00008 0.01055 D32 -3.12868 -0.00005 0.00004 -0.00023 -0.00019 -3.12888 D33 -3.13391 -0.00005 -0.00002 -0.00022 -0.00023 -3.13414 D34 0.00995 -0.00003 0.00005 -0.00040 -0.00034 0.00961 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.007736 0.001800 NO RMS Displacement 0.001942 0.001200 NO Predicted change in Energy=-3.200997D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.167047 -0.923887 2.831912 2 6 0 -0.383544 -0.297319 2.147700 3 6 0 1.065006 -0.217052 2.539142 4 6 0 1.946640 0.681657 1.932079 5 6 0 3.266401 0.734697 2.354768 6 6 0 3.734663 -0.092607 3.364979 7 6 0 2.852734 -0.988228 3.966123 8 6 0 1.527639 -1.048027 3.563499 9 1 0 0.829414 -1.730483 4.029661 10 1 0 3.211553 -1.637668 4.755388 11 1 0 4.768293 -0.040442 3.679564 12 35 0 4.467622 1.978902 1.523811 13 1 0 1.613821 1.338355 1.141042 14 6 0 -0.847621 0.422764 0.899017 15 1 0 -1.896564 0.189448 0.730535 16 1 0 -0.737513 1.504558 1.015033 17 1 0 -0.258091 0.125331 0.028435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214335 0.000000 3 C 2.359531 1.502653 0.000000 4 C 3.616976 2.536659 1.397670 0.000000 5 C 4.757523 3.798688 2.405402 1.386813 0.000000 6 C 5.000194 4.299221 2.797242 2.418619 1.387165 7 C 4.177226 3.775912 2.413910 2.783318 2.395006 8 C 2.794988 2.494126 1.397803 2.414311 2.768109 9 H 2.463951 2.658383 2.137200 3.386217 3.849842 10 H 4.835429 4.639104 3.396698 3.866568 3.375514 11 H 6.060301 5.380893 3.878929 3.396595 2.147465 12 Br 6.472002 5.394833 4.175034 2.864416 1.918715 13 H 3.963585 2.770967 2.162215 1.080629 2.137417 14 C 2.377305 1.514297 2.599522 2.990340 4.375122 15 H 2.487467 2.129443 3.493880 4.056623 5.439819 16 H 3.063150 2.157542 2.921630 2.953441 4.291725 17 H 3.128344 2.164638 2.858577 2.965501 4.266755 6 7 8 9 10 6 C 0.000000 7 C 1.393308 0.000000 8 C 2.413129 1.386204 0.000000 9 H 3.400722 2.156109 1.081930 0.000000 10 H 2.143383 1.083264 2.145657 2.491963 0.000000 11 H 1.081700 2.156335 3.395665 4.300416 2.476281 12 Br 2.866754 4.168526 4.686804 5.768482 5.010028 13 H 3.389914 3.863803 3.401550 4.286862 4.947015 14 C 5.229140 5.009058 3.860641 4.153294 5.966059 15 H 6.223388 5.866156 4.613262 4.690557 6.755046 16 H 5.298447 5.273783 4.259258 4.691347 6.281636 17 H 5.207889 5.140295 4.130651 4.542744 6.122963 11 12 13 14 15 11 H 0.000000 12 Br 2.969078 0.000000 13 H 4.277366 2.949744 0.000000 14 C 6.283669 5.573486 2.637344 0.000000 15 H 7.291772 6.658400 3.716357 1.087705 0.000000 16 H 6.308775 5.251408 2.360567 1.093555 1.775909 17 H 6.214721 5.291903 2.492665 1.092669 1.783717 16 17 16 H 0.000000 17 H 1.762240 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9514618 0.4761711 0.3845465 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4519087389 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.32D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001282 -0.000752 0.000497 Rot= 1.000000 0.000131 -0.000090 0.000082 Ang= 0.02 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) = -2958.54955574 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000227254 -0.001001160 -0.000652357 2 6 -0.000202076 0.001041880 0.000548390 3 6 -0.000265316 0.000691391 0.000853765 4 6 0.000227539 -0.000738775 -0.000751137 5 6 0.000019737 -0.000004637 0.000010473 6 6 -0.000017068 0.000000707 0.000001098 7 6 0.000019566 -0.000006405 0.000002403 8 6 -0.000010060 0.000012384 -0.000010479 9 1 0.000003299 -0.000003514 0.000002207 10 1 -0.000007044 0.000001277 0.000001364 11 1 0.000003565 -0.000000544 -0.000003564 12 35 -0.000003472 0.000002290 -0.000002796 13 1 0.000000144 0.000001177 -0.000000853 14 6 0.000007134 -0.000000755 -0.000002692 15 1 0.000000042 0.000002317 0.000001865 16 1 -0.000004282 0.000003345 -0.000000681 17 1 0.000001038 -0.000000977 0.000002993 ------------------------------------------------------------------- Cartesian Forces: Max 0.001041880 RMS 0.000323812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001031337 RMS 0.000178746 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 33 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.34D-07 DEPred=-3.20D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.26D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00163 0.01311 0.01734 0.01970 0.02094 Eigenvalues --- 0.02254 0.02357 0.02564 0.02641 0.02908 Eigenvalues --- 0.03022 0.06016 0.06387 0.12131 0.12737 Eigenvalues --- 0.13083 0.13881 0.14317 0.15208 0.15584 Eigenvalues --- 0.16816 0.19108 0.20219 0.21504 0.22501 Eigenvalues --- 0.23013 0.24698 0.25392 0.31232 0.32412 Eigenvalues --- 0.33124 0.34179 0.34625 0.35561 0.35768 Eigenvalues --- 0.35993 0.36161 0.36459 0.42351 0.43565 Eigenvalues --- 0.46234 0.47771 0.48797 0.912161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.67070291D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.05970 -0.05970 Iteration 1 RMS(Cart)= 0.00013480 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29476 0.00000 -0.00000 0.00000 0.00000 2.29476 R2 2.83960 -0.00000 -0.00000 -0.00001 -0.00001 2.83959 R3 2.86161 -0.00000 -0.00000 0.00001 0.00001 2.86161 R4 2.64121 -0.00000 -0.00000 -0.00000 -0.00000 2.64121 R5 2.64147 -0.00001 -0.00001 -0.00001 -0.00002 2.64144 R6 2.62070 0.00001 0.00000 0.00002 0.00002 2.62072 R7 2.04209 0.00000 0.00000 -0.00000 0.00000 2.04209 R8 2.62136 -0.00000 -0.00000 -0.00000 -0.00001 2.62136 R9 3.62585 0.00000 -0.00000 0.00000 0.00000 3.62585 R10 2.63297 -0.00000 -0.00000 -0.00001 -0.00001 2.63296 R11 2.04412 0.00000 0.00000 0.00001 0.00001 2.04412 R12 2.61955 0.00001 0.00001 0.00001 0.00002 2.61957 R13 2.04707 -0.00000 -0.00000 -0.00000 -0.00001 2.04707 R14 2.04455 0.00000 -0.00000 0.00000 0.00000 2.04455 R15 2.05547 -0.00000 -0.00000 -0.00000 -0.00000 2.05546 R16 2.06652 0.00000 0.00000 0.00001 0.00001 2.06653 R17 2.06485 -0.00000 -0.00000 -0.00001 -0.00001 2.06484 A1 2.09759 0.00001 -0.00001 0.00003 0.00003 2.09762 A2 2.10859 0.00001 0.00004 -0.00004 0.00000 2.10859 A3 2.07697 -0.00001 -0.00003 0.00000 -0.00003 2.07694 A4 2.12855 -0.00001 -0.00001 -0.00004 -0.00005 2.12850 A5 2.06940 0.00001 0.00000 0.00005 0.00005 2.06945 A6 2.08493 0.00001 0.00000 -0.00000 -0.00000 2.08493 A7 2.08576 -0.00001 -0.00000 -0.00001 -0.00001 2.08575 A8 2.11113 0.00000 -0.00000 0.00001 0.00001 2.11114 A9 2.08629 0.00000 0.00000 -0.00001 -0.00001 2.08628 A10 2.11812 -0.00000 -0.00000 -0.00000 -0.00000 2.11812 A11 2.08127 -0.00001 -0.00001 -0.00003 -0.00004 2.08123 A12 2.08380 0.00001 0.00001 0.00003 0.00004 2.08384 A13 2.07590 0.00000 0.00000 0.00001 0.00001 2.07591 A14 2.10087 -0.00001 -0.00000 -0.00002 -0.00003 2.10085 A15 2.10641 0.00000 0.00000 0.00001 0.00001 2.10642 A16 2.10306 -0.00000 0.00000 -0.00002 -0.00002 2.10304 A17 2.08296 0.00001 0.00001 0.00004 0.00006 2.08301 A18 2.09716 -0.00000 -0.00001 -0.00003 -0.00004 2.09713 A19 2.09854 -0.00000 -0.00000 0.00002 0.00001 2.09856 A20 2.06820 0.00001 0.00002 0.00001 0.00004 2.06824 A21 2.11644 -0.00000 -0.00002 -0.00003 -0.00005 2.11639 A22 1.89787 -0.00000 0.00001 -0.00002 -0.00001 1.89785 A23 1.93058 0.00000 -0.00003 0.00003 0.00000 1.93058 A24 1.94143 -0.00000 0.00003 -0.00003 0.00000 1.94144 A25 1.90258 -0.00000 -0.00000 -0.00004 -0.00005 1.90253 A26 1.91612 0.00000 0.00001 0.00001 0.00002 1.91614 A27 1.87495 0.00000 -0.00002 0.00005 0.00003 1.87498 D1 -2.93215 -0.00103 -0.00000 0.00000 -0.00000 -2.93215 D2 0.18281 -0.00066 0.00004 0.00001 0.00004 0.18286 D3 0.20033 -0.00055 0.00001 -0.00001 -0.00000 0.20032 D4 -2.96790 -0.00018 0.00004 -0.00000 0.00004 -2.96786 D5 -0.08772 0.00024 -0.00028 0.00000 -0.00028 -0.08800 D6 2.00103 0.00024 -0.00030 -0.00004 -0.00034 2.00069 D7 -2.19990 0.00024 -0.00032 0.00003 -0.00030 -2.20020 D8 3.06305 -0.00024 -0.00029 0.00001 -0.00027 3.06277 D9 -1.13139 -0.00024 -0.00030 -0.00003 -0.00034 -1.13173 D10 0.95087 -0.00024 -0.00033 0.00004 -0.00029 0.95057 D11 3.11522 0.00021 0.00002 0.00004 0.00006 3.11529 D12 -0.02205 0.00023 0.00001 0.00004 0.00005 -0.02200 D13 0.00049 -0.00017 -0.00002 0.00003 0.00002 0.00051 D14 -3.13678 -0.00015 -0.00003 0.00003 0.00000 -3.13678 D15 -3.12461 -0.00019 -0.00002 -0.00006 -0.00008 -3.12469 D16 0.01488 -0.00022 -0.00002 -0.00002 -0.00003 0.01485 D17 -0.00896 0.00017 0.00002 -0.00005 -0.00004 -0.00900 D18 3.13052 0.00015 0.00002 -0.00001 0.00001 3.13054 D19 0.00657 0.00007 0.00001 -0.00000 0.00000 0.00657 D20 -3.13494 0.00005 0.00000 -0.00000 0.00000 -3.13494 D21 -3.13929 0.00005 0.00002 0.00000 0.00002 -3.13927 D22 0.00239 0.00003 0.00001 0.00000 0.00002 0.00240 D23 -0.00506 0.00004 0.00000 -0.00001 -0.00001 -0.00507 D24 3.13747 -0.00001 -0.00000 -0.00007 -0.00007 3.13740 D25 3.13645 0.00006 0.00001 -0.00001 -0.00001 3.13644 D26 -0.00420 0.00001 0.00000 -0.00007 -0.00007 -0.00428 D27 -0.00355 -0.00004 -0.00000 -0.00001 -0.00001 -0.00356 D28 3.14113 -0.00006 0.00000 0.00005 0.00005 3.14118 D29 3.13710 0.00001 0.00000 0.00005 0.00005 3.13716 D30 -0.00141 -0.00001 0.00001 0.00011 0.00012 -0.00129 D31 0.01055 -0.00007 -0.00000 0.00004 0.00003 0.01059 D32 -3.12888 -0.00004 -0.00001 -0.00000 -0.00002 -3.12889 D33 -3.13414 -0.00005 -0.00001 -0.00002 -0.00003 -3.13418 D34 0.00961 -0.00002 -0.00002 -0.00006 -0.00008 0.00953 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-6.737703D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2143 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3977 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3978 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3868 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0806 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3933 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3862 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0936 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0927 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1831 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.8131 -DE/DX = 0.0 ! ! A3 A(3,2,14) 119.0018 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.9567 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5681 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4579 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.505 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9589 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5356 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3593 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2478 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.393 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9405 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3711 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6884 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4965 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3447 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1586 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2377 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.4991 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.2631 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7397 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.614 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.2358 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.0098 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.7856 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4266 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -167.9999 -DE/DX = -0.001 ! ! D2 D(1,2,3,8) 10.4743 -DE/DX = -0.0007 ! ! D3 D(14,2,3,4) 11.4778 -DE/DX = -0.0006 ! ! D4 D(14,2,3,8) -170.048 -DE/DX = -0.0002 ! ! D5 D(1,2,14,15) -5.0262 -DE/DX = 0.0002 ! ! D6 D(1,2,14,16) 114.6504 -DE/DX = 0.0002 ! ! D7 D(1,2,14,17) -126.0451 -DE/DX = 0.0002 ! ! D8 D(3,2,14,15) 175.4996 -DE/DX = -0.0002 ! ! D9 D(3,2,14,16) -64.8238 -DE/DX = -0.0002 ! ! D10 D(3,2,14,17) 54.4806 -DE/DX = -0.0002 ! ! D11 D(2,3,4,5) 178.489 -DE/DX = 0.0002 ! ! D12 D(2,3,4,13) -1.2633 -DE/DX = 0.0002 ! ! D13 D(8,3,4,5) 0.028 -DE/DX = -0.0002 ! ! D14 D(8,3,4,13) -179.7243 -DE/DX = -0.0002 ! ! D15 D(2,3,8,7) -179.0269 -DE/DX = -0.0002 ! ! D16 D(2,3,8,9) 0.8526 -DE/DX = -0.0002 ! ! D17 D(4,3,8,7) -0.5137 -DE/DX = 0.0002 ! ! D18 D(4,3,8,9) 179.3659 -DE/DX = 0.0001 ! ! D19 D(3,4,5,6) 0.3763 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -179.6191 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.8678 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.1368 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.29 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.7637 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.7054 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.2409 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.2032 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.9733 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.7429 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0807 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.6047 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) -179.2714 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.5732 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.5507 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371465 RMS(Int)= 0.00897624 Iteration 2 RMS(Cart)= 0.00018493 RMS(Int)= 0.00897476 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00897476 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897476 Iteration 1 RMS(Cart)= 0.00785322 RMS(Int)= 0.00514113 Iteration 2 RMS(Cart)= 0.00449743 RMS(Int)= 0.00573544 Iteration 3 RMS(Cart)= 0.00257508 RMS(Int)= 0.00651338 Iteration 4 RMS(Cart)= 0.00147429 RMS(Int)= 0.00705632 Iteration 5 RMS(Cart)= 0.00084404 RMS(Int)= 0.00739167 Iteration 6 RMS(Cart)= 0.00048321 RMS(Int)= 0.00759054 Iteration 7 RMS(Cart)= 0.00027663 RMS(Int)= 0.00770645 Iteration 8 RMS(Cart)= 0.00015837 RMS(Int)= 0.00777345 Iteration 9 RMS(Cart)= 0.00009066 RMS(Int)= 0.00781201 Iteration 10 RMS(Cart)= 0.00005190 RMS(Int)= 0.00783416 Iteration 11 RMS(Cart)= 0.00002971 RMS(Int)= 0.00784685 Iteration 12 RMS(Cart)= 0.00001701 RMS(Int)= 0.00785413 Iteration 13 RMS(Cart)= 0.00000974 RMS(Int)= 0.00785830 Iteration 14 RMS(Cart)= 0.00000558 RMS(Int)= 0.00786068 Iteration 15 RMS(Cart)= 0.00000319 RMS(Int)= 0.00786205 Iteration 16 RMS(Cart)= 0.00000183 RMS(Int)= 0.00786283 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00786328 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.180623 -0.849415 2.878340 2 6 0 -0.383673 -0.293986 2.149213 3 6 0 1.069357 -0.228336 2.526544 4 6 0 1.945668 0.688524 1.938773 5 6 0 3.264344 0.743830 2.364544 6 6 0 3.735541 -0.093076 3.365190 7 6 0 2.856469 -0.997841 3.956343 8 6 0 1.532503 -1.060046 3.550304 9 1 0 0.835724 -1.747073 4.011901 10 1 0 3.215957 -1.651165 4.742087 11 1 0 4.768028 -0.038247 3.683072 12 35 0 4.458816 2.007850 1.553963 13 1 0 1.609759 1.356420 1.158476 14 6 0 -0.846650 0.406451 0.888979 15 1 0 -1.906534 0.206669 0.747507 16 1 0 -0.695577 1.486525 0.971117 17 1 0 -0.285706 0.062915 0.016336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214602 0.000000 3 C 2.360489 1.502659 0.000000 4 C 3.608565 2.536817 1.397866 0.000000 5 C 4.749753 3.798876 2.406101 1.386811 0.000000 6 C 4.997774 4.299638 2.798242 2.418514 1.386986 7 C 4.181176 3.776195 2.414588 2.782800 2.394495 8 C 2.803026 2.494320 1.397974 2.413552 2.767538 9 H 2.481211 2.658571 2.137156 3.385553 3.849231 10 H 4.842135 4.639210 3.397200 3.866051 3.375063 11 H 6.057396 5.381278 3.879931 3.396541 2.147377 12 Br 6.459196 5.394670 4.175509 2.864369 1.918736 13 H 3.950934 2.771132 2.162197 1.080640 2.137175 14 C 2.376194 1.514315 2.599165 2.996444 4.380798 15 H 2.486505 2.129446 3.494299 4.060882 5.444385 16 H 3.054404 2.157641 2.911201 2.923925 4.263122 17 H 3.134372 2.164749 2.867432 3.011010 4.310520 6 7 8 9 10 6 C 0.000000 7 C 1.393137 0.000000 8 C 2.413022 1.386226 0.000000 9 H 3.400423 2.155886 1.081933 0.000000 10 H 2.143234 1.083262 2.145644 2.491561 0.000000 11 H 1.081705 2.156283 3.395633 4.300143 2.476276 12 Br 2.866628 4.168108 4.686221 5.767816 5.009712 13 H 3.389627 3.863275 3.400900 4.286355 4.946484 14 C 5.232363 5.009376 3.859227 4.149783 5.965317 15 H 6.226967 5.868021 4.613807 4.689708 6.756340 16 H 5.278402 5.263144 4.254594 4.695467 6.274186 17 H 5.235416 5.149963 4.129873 4.527494 6.126372 11 12 13 14 15 11 H 0.000000 12 Br 2.969045 0.000000 13 H 4.277072 2.949219 0.000000 14 C 6.287235 5.581635 2.647455 0.000000 15 H 7.295705 6.664255 3.722249 1.087787 0.000000 16 H 6.287338 5.213373 2.316594 1.093676 1.776077 17 H 6.244631 5.353275 2.563285 1.092785 1.783916 16 17 16 H 0.000000 17 H 1.762460 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9454834 0.4762539 0.3850152 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4070237392 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.33D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.004757 0.048412 0.015726 Rot= 0.999994 -0.003433 0.000025 -0.000701 Ang= -0.40 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) = -2958.54911009 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001316553 -0.003118185 -0.001742554 2 6 -0.001682029 0.006115021 0.002973603 3 6 -0.000201305 0.001044643 0.002404226 4 6 0.000178270 -0.001669350 -0.002012548 5 6 -0.000053442 0.000125541 0.000136128 6 6 0.000034160 0.000140273 0.000135085 7 6 -0.000075791 -0.000096092 0.000083616 8 6 0.000014242 -0.000751552 -0.000822240 9 1 0.000033358 -0.000056430 0.000083846 10 1 -0.000015311 -0.000012178 -0.000005590 11 1 0.000005419 -0.000043515 -0.000033771 12 35 -0.000048677 0.000010847 0.000028248 13 1 0.000059760 -0.000134991 -0.000149887 14 6 0.000417224 -0.001531541 -0.001097516 15 1 0.000035698 0.000047453 -0.000024744 16 1 -0.000068805 -0.000281877 0.000208766 17 1 0.000050676 0.000211934 -0.000164669 ------------------------------------------------------------------- Cartesian Forces: Max 0.006115021 RMS 0.001273187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002609245 RMS 0.000543670 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.01316 0.01734 0.01969 0.02094 Eigenvalues --- 0.02254 0.02357 0.02564 0.02641 0.02909 Eigenvalues --- 0.03030 0.06017 0.06387 0.12131 0.12736 Eigenvalues --- 0.13082 0.13880 0.14316 0.15207 0.15583 Eigenvalues --- 0.16816 0.19079 0.20206 0.21495 0.22499 Eigenvalues --- 0.23010 0.24686 0.25380 0.31225 0.32398 Eigenvalues --- 0.33120 0.34179 0.34624 0.35560 0.35767 Eigenvalues --- 0.35987 0.36161 0.36458 0.42348 0.43562 Eigenvalues --- 0.46229 0.47769 0.48796 0.912161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.50042426D-04 EMin= 1.62643605D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02820247 RMS(Int)= 0.00044693 Iteration 2 RMS(Cart)= 0.00070248 RMS(Int)= 0.00005935 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00005935 Iteration 1 RMS(Cart)= 0.00000563 RMS(Int)= 0.00000368 Iteration 2 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000505 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29526 -0.00048 0.00000 -0.00073 -0.00073 2.29453 R2 2.83961 -0.00017 0.00000 -0.00036 -0.00036 2.83925 R3 2.86164 0.00005 0.00000 -0.00010 -0.00010 2.86154 R4 2.64158 -0.00025 0.00000 -0.00069 -0.00069 2.64089 R5 2.64179 -0.00007 0.00000 -0.00064 -0.00063 2.64116 R6 2.62069 0.00003 0.00000 0.00025 0.00025 2.62095 R7 2.04211 0.00001 0.00000 0.00013 0.00013 2.04224 R8 2.62102 0.00015 0.00000 0.00028 0.00027 2.62130 R9 3.62589 -0.00004 0.00000 -0.00014 -0.00014 3.62575 R10 2.63265 0.00013 0.00000 0.00020 0.00019 2.63284 R11 2.04413 -0.00001 0.00000 0.00003 0.00003 2.04415 R12 2.61959 -0.00007 0.00000 0.00020 0.00021 2.61979 R13 2.04707 -0.00000 0.00000 -0.00005 -0.00005 2.04702 R14 2.04456 0.00005 0.00000 0.00011 0.00011 2.04467 R15 2.05562 -0.00004 0.00000 0.00000 0.00000 2.05562 R16 2.06675 -0.00027 0.00000 0.00004 0.00004 2.06679 R17 2.06507 0.00009 0.00000 -0.00058 -0.00058 2.06448 A1 2.09868 -0.00074 0.00000 -0.00121 -0.00150 2.09718 A2 2.10655 0.00069 0.00000 0.00354 0.00326 2.10981 A3 2.07648 0.00017 0.00000 -0.00009 -0.00037 2.07611 A4 2.12852 -0.00020 0.00000 -0.00127 -0.00136 2.12716 A5 2.06946 -0.00013 0.00000 0.00058 0.00049 2.06996 A6 2.08341 0.00038 0.00000 0.00202 0.00194 2.08535 A7 2.08651 -0.00023 0.00000 -0.00116 -0.00116 2.08535 A8 2.11079 0.00013 0.00000 0.00031 0.00031 2.11110 A9 2.08588 0.00011 0.00000 0.00084 0.00084 2.08672 A10 2.11820 0.00003 0.00000 0.00003 0.00002 2.11822 A11 2.08119 -0.00006 0.00000 -0.00035 -0.00035 2.08084 A12 2.08380 0.00003 0.00000 0.00032 0.00033 2.08413 A13 2.07561 0.00003 0.00000 0.00044 0.00042 2.07603 A14 2.10099 -0.00001 0.00000 -0.00028 -0.00028 2.10071 A15 2.10658 -0.00002 0.00000 -0.00013 -0.00013 2.10645 A16 2.10309 -0.00008 0.00000 -0.00027 -0.00028 2.10281 A17 2.08297 0.00006 0.00000 0.00043 0.00043 2.08340 A18 2.09711 0.00002 0.00000 -0.00015 -0.00015 2.09696 A19 2.09928 -0.00012 0.00000 -0.00081 -0.00081 2.09847 A20 2.06788 0.00016 0.00000 0.00139 0.00138 2.06926 A21 2.11603 -0.00004 0.00000 -0.00057 -0.00058 2.11545 A22 1.89777 0.00008 0.00000 0.00093 0.00092 1.89869 A23 1.93056 -0.00041 0.00000 -0.00172 -0.00173 1.92884 A24 1.94144 0.00038 0.00000 0.00090 0.00090 1.94234 A25 1.90258 0.00002 0.00000 -0.00314 -0.00314 1.89945 A26 1.91618 -0.00006 0.00000 0.00272 0.00272 1.91889 A27 1.87499 -0.00002 0.00000 0.00024 0.00024 1.87523 D1 -2.82744 -0.00261 0.00000 0.00000 0.00001 -2.82743 D2 0.24942 -0.00152 0.00000 0.02398 0.02398 0.27340 D3 0.25631 -0.00025 0.00000 0.04415 0.04410 0.30042 D4 -2.95001 0.00084 0.00000 0.06813 0.06808 -2.88194 D5 -0.11246 0.00121 0.00000 -0.00734 -0.00730 -0.11976 D6 1.97622 0.00104 0.00000 -0.01165 -0.01161 1.96461 D7 -2.22466 0.00099 0.00000 -0.01189 -0.01186 -2.23652 D8 3.08724 -0.00112 0.00000 -0.05153 -0.05156 3.03568 D9 -1.10726 -0.00129 0.00000 -0.05584 -0.05588 -1.16314 D10 0.97505 -0.00133 0.00000 -0.05609 -0.05612 0.91893 D11 3.09453 0.00037 0.00000 0.00800 0.00800 3.10253 D12 -0.04494 0.00050 0.00000 0.01189 0.01189 -0.03305 D13 0.01817 -0.00071 0.00000 -0.01612 -0.01613 0.00205 D14 -3.12129 -0.00057 0.00000 -0.01222 -0.01224 -3.13353 D15 -3.10526 -0.00038 0.00000 -0.01104 -0.01106 -3.11632 D16 0.03680 -0.00055 0.00000 -0.01393 -0.01395 0.02285 D17 -0.02669 0.00065 0.00000 0.01218 0.01220 -0.01449 D18 3.11537 0.00049 0.00000 0.00930 0.00931 3.12468 D19 -0.00057 0.00032 0.00000 0.00960 0.00960 0.00903 D20 -3.13965 0.00024 0.00000 0.00743 0.00743 -3.13223 D21 3.13893 0.00019 0.00000 0.00577 0.00576 -3.13850 D22 -0.00016 0.00011 0.00000 0.00359 0.00359 0.00343 D23 -0.00866 0.00013 0.00000 0.00112 0.00112 -0.00754 D24 3.13859 -0.00008 0.00000 -0.00348 -0.00348 3.13512 D25 3.13042 0.00022 0.00000 0.00330 0.00330 3.13371 D26 -0.00551 0.00000 0.00000 -0.00130 -0.00130 -0.00681 D27 0.00012 -0.00019 0.00000 -0.00521 -0.00521 -0.00509 D28 -3.13610 -0.00021 0.00000 -0.00531 -0.00531 -3.14141 D29 3.13603 0.00002 0.00000 -0.00060 -0.00060 3.13543 D30 -0.00019 -0.00000 0.00000 -0.00070 -0.00070 -0.00089 D31 0.01760 -0.00021 0.00000 -0.00150 -0.00150 0.01610 D32 -3.12447 -0.00003 0.00000 0.00147 0.00146 -3.12301 D33 -3.12941 -0.00018 0.00000 -0.00140 -0.00139 -3.13080 D34 0.01170 -0.00001 0.00000 0.00157 0.00157 0.01327 Item Value Threshold Converged? Maximum Force 0.001283 0.000450 NO RMS Force 0.000304 0.000300 NO Maximum Displacement 0.089974 0.001800 NO RMS Displacement 0.028204 0.001200 NO Predicted change in Energy=-1.274578D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.188632 -0.809878 2.904424 2 6 0 -0.391329 -0.260666 2.171629 3 6 0 1.062588 -0.202898 2.546057 4 6 0 1.941631 0.707808 1.953682 5 6 0 3.263919 0.749797 2.370103 6 6 0 3.737383 -0.101985 3.357234 7 6 0 2.857773 -1.009430 3.943700 8 6 0 1.529151 -1.055383 3.550540 9 1 0 0.832036 -1.743594 4.010004 10 1 0 3.220194 -1.677701 4.715364 11 1 0 4.773392 -0.059356 3.665432 12 35 0 4.460589 2.013633 1.562657 13 1 0 1.604564 1.383083 1.180171 14 6 0 -0.842324 0.390398 0.881005 15 1 0 -1.893029 0.159056 0.720437 16 1 0 -0.724643 1.476252 0.937958 17 1 0 -0.249858 0.040862 0.032292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214214 0.000000 3 C 2.358992 1.502467 0.000000 4 C 3.606359 2.535378 1.397501 0.000000 5 C 4.747978 3.797534 2.405087 1.386944 0.000000 6 C 4.997177 4.298500 2.796913 2.418770 1.387130 7 C 4.182500 3.775917 2.413833 2.783593 2.395003 8 C 2.804297 2.494236 1.397640 2.414319 2.767946 9 H 2.485404 2.659948 2.137765 3.386596 3.849718 10 H 4.844622 4.639146 3.396498 3.866816 3.375635 11 H 6.057074 5.380177 3.878617 3.396689 2.147350 12 Br 6.456489 5.392994 4.174506 2.864128 1.918664 13 H 3.947667 2.769203 2.162110 1.080708 2.137860 14 C 2.377986 1.514262 2.598670 3.000298 4.382672 15 H 2.490945 2.130077 3.492788 4.065296 5.446511 16 H 3.051011 2.156369 2.932528 2.954864 4.299698 17 H 3.139140 2.165108 2.846216 2.989846 4.279553 6 7 8 9 10 6 C 0.000000 7 C 1.393238 0.000000 8 C 2.413012 1.386335 0.000000 9 H 3.400298 2.155691 1.081993 0.000000 10 H 2.143568 1.083236 2.145628 2.491018 0.000000 11 H 1.081719 2.156309 3.395640 4.299962 2.476656 12 Br 2.866945 4.168608 4.686563 5.768246 5.010398 13 H 3.390273 3.864161 3.401537 4.287291 4.947348 14 C 5.229519 5.003033 3.852349 4.141019 5.956794 15 H 6.222731 5.858746 4.603874 4.676249 6.743750 16 H 5.315393 5.295924 4.279527 4.714671 6.306977 17 H 5.193625 5.104860 4.092028 4.491878 6.076667 11 12 13 14 15 11 H 0.000000 12 Br 2.969308 0.000000 13 H 4.277688 2.949706 0.000000 14 C 6.284232 5.587525 2.657478 0.000000 15 H 7.291218 6.672125 3.734000 1.087787 0.000000 16 H 6.326578 5.250301 2.343620 1.093697 1.774104 17 H 6.200224 5.331243 2.560872 1.092477 1.785364 16 17 16 H 0.000000 17 H 1.762384 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9461499 0.4759191 0.3852330 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4071326006 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.34D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.010539 0.032058 0.017637 Rot= 0.999999 -0.000794 -0.000766 0.001251 Ang= -0.19 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 Symmetry not 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) = -2958.54923701 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000390280 -0.001619547 -0.000852920 2 6 -0.000410167 0.001721386 0.000729492 3 6 -0.000358958 0.001026112 0.001365280 4 6 0.000407332 -0.001107775 -0.001144223 5 6 -0.000101551 0.000025161 -0.000045557 6 6 0.000087409 -0.000027370 0.000005063 7 6 -0.000050484 0.000058113 -0.000015784 8 6 -0.000060366 -0.000075340 -0.000007216 9 1 -0.000005902 0.000012674 -0.000004785 10 1 0.000029114 -0.000006576 -0.000005392 11 1 -0.000019905 0.000005584 0.000016313 12 35 0.000019534 -0.000011177 0.000015468 13 1 -0.000025497 -0.000006285 -0.000021103 14 6 0.000019119 0.000009570 0.000001226 15 1 0.000012894 -0.000034807 0.000004018 16 1 0.000045109 -0.000008801 -0.000009962 17 1 0.000022039 0.000039078 -0.000029917 ------------------------------------------------------------------- Cartesian Forces: Max 0.001721386 RMS 0.000504140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001586038 RMS 0.000276672 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.27D-04 DEPred=-1.27D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 9.0571D-01 4.0155D-01 Trust test= 9.96D-01 RLast= 1.34D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.01330 0.01734 0.01960 0.02096 Eigenvalues --- 0.02253 0.02357 0.02564 0.02640 0.02901 Eigenvalues --- 0.03027 0.06015 0.06392 0.12129 0.12744 Eigenvalues --- 0.13078 0.13867 0.14311 0.15204 0.15580 Eigenvalues --- 0.16816 0.19095 0.20208 0.21494 0.22521 Eigenvalues --- 0.23016 0.24694 0.25391 0.31218 0.32370 Eigenvalues --- 0.33130 0.34179 0.34627 0.35560 0.35767 Eigenvalues --- 0.35986 0.36160 0.36459 0.42337 0.43566 Eigenvalues --- 0.46226 0.47768 0.48797 0.912031000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.99553493D-07 EMin= 1.62752200D-03 Quartic linear search produced a step of 0.01498. Iteration 1 RMS(Cart)= 0.00152402 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29453 -0.00004 -0.00001 -0.00008 -0.00009 2.29444 R2 2.83925 -0.00004 -0.00001 0.00004 0.00004 2.83929 R3 2.86154 0.00000 -0.00000 -0.00001 -0.00002 2.86152 R4 2.64089 -0.00001 -0.00001 0.00000 -0.00001 2.64089 R5 2.64116 -0.00003 -0.00001 -0.00006 -0.00007 2.64109 R6 2.62095 -0.00004 0.00000 -0.00012 -0.00012 2.62083 R7 2.04224 0.00002 0.00000 0.00005 0.00005 2.04229 R8 2.62130 0.00003 0.00000 0.00008 0.00008 2.62138 R9 3.62575 -0.00000 -0.00000 -0.00000 -0.00001 3.62574 R10 2.63284 0.00001 0.00000 -0.00002 -0.00002 2.63282 R11 2.04415 -0.00001 0.00000 -0.00004 -0.00004 2.04412 R12 2.61979 0.00000 0.00000 0.00005 0.00006 2.61985 R13 2.04702 0.00001 -0.00000 0.00003 0.00003 2.04705 R14 2.04467 -0.00001 0.00000 -0.00003 -0.00003 2.04464 R15 2.05562 -0.00001 0.00000 -0.00001 -0.00001 2.05561 R16 2.06679 -0.00000 0.00000 0.00004 0.00005 2.06683 R17 2.06448 0.00002 -0.00001 0.00001 0.00000 2.06448 A1 2.09718 -0.00006 -0.00002 -0.00009 -0.00012 2.09706 A2 2.10981 0.00018 0.00005 0.00055 0.00060 2.11041 A3 2.07611 -0.00011 -0.00001 -0.00047 -0.00048 2.07563 A4 2.12716 0.00002 -0.00002 0.00017 0.00015 2.12731 A5 2.06996 -0.00006 0.00001 -0.00034 -0.00034 2.06962 A6 2.08535 0.00007 0.00003 0.00016 0.00019 2.08554 A7 2.08535 -0.00002 -0.00002 -0.00004 -0.00005 2.08530 A8 2.11110 -0.00002 0.00000 -0.00018 -0.00018 2.11092 A9 2.08672 0.00003 0.00001 0.00022 0.00023 2.08695 A10 2.11822 -0.00000 0.00000 -0.00000 -0.00000 2.11822 A11 2.08084 0.00005 -0.00001 0.00023 0.00023 2.08107 A12 2.08413 -0.00005 0.00000 -0.00023 -0.00023 2.08390 A13 2.07603 -0.00001 0.00001 -0.00004 -0.00004 2.07599 A14 2.10071 0.00002 -0.00000 0.00006 0.00006 2.10077 A15 2.10645 -0.00000 -0.00000 -0.00002 -0.00002 2.10642 A16 2.10281 0.00003 -0.00000 0.00012 0.00011 2.10293 A17 2.08340 -0.00004 0.00001 -0.00023 -0.00022 2.08318 A18 2.09696 0.00001 -0.00000 0.00011 0.00011 2.09707 A19 2.09847 -0.00006 -0.00001 -0.00019 -0.00020 2.09827 A20 2.06926 0.00002 0.00002 0.00004 0.00006 2.06932 A21 2.11545 0.00004 -0.00001 0.00016 0.00015 2.11560 A22 1.89869 -0.00002 0.00001 0.00002 0.00004 1.89873 A23 1.92884 -0.00002 -0.00003 -0.00051 -0.00054 1.92830 A24 1.94234 0.00004 0.00001 0.00048 0.00050 1.94284 A25 1.89945 0.00004 -0.00005 0.00027 0.00022 1.89967 A26 1.91889 -0.00000 0.00004 0.00019 0.00023 1.91913 A27 1.87523 -0.00004 0.00000 -0.00045 -0.00045 1.87478 D1 -2.82743 -0.00159 0.00000 0.00000 -0.00000 -2.82743 D2 0.27340 -0.00101 0.00036 -0.00029 0.00007 0.27347 D3 0.30042 -0.00084 0.00066 -0.00051 0.00015 0.30056 D4 -2.88194 -0.00026 0.00102 -0.00080 0.00022 -2.88172 D5 -0.11976 0.00036 -0.00011 -0.00373 -0.00383 -0.12360 D6 1.96461 0.00039 -0.00017 -0.00369 -0.00386 1.96075 D7 -2.23652 0.00035 -0.00018 -0.00429 -0.00446 -2.24098 D8 3.03568 -0.00039 -0.00077 -0.00320 -0.00398 3.03170 D9 -1.16314 -0.00036 -0.00084 -0.00317 -0.00401 -1.16714 D10 0.91893 -0.00040 -0.00084 -0.00376 -0.00461 0.91432 D11 3.10253 0.00031 0.00012 -0.00044 -0.00032 3.10221 D12 -0.03305 0.00034 0.00018 -0.00046 -0.00029 -0.03333 D13 0.00205 -0.00027 -0.00024 -0.00014 -0.00038 0.00166 D14 -3.13353 -0.00024 -0.00018 -0.00016 -0.00035 -3.13388 D15 -3.11632 -0.00029 -0.00017 0.00055 0.00039 -3.11594 D16 0.02285 -0.00033 -0.00021 0.00026 0.00005 0.02290 D17 -0.01449 0.00028 0.00018 0.00028 0.00046 -0.01403 D18 3.12468 0.00023 0.00014 -0.00002 0.00012 3.12481 D19 0.00903 0.00011 0.00014 0.00001 0.00016 0.00918 D20 -3.13223 0.00007 0.00011 -0.00002 0.00009 -3.13214 D21 -3.13850 0.00008 0.00009 0.00004 0.00012 -3.13838 D22 0.00343 0.00004 0.00005 -0.00000 0.00005 0.00348 D23 -0.00754 0.00005 0.00002 -0.00002 -0.00001 -0.00755 D24 3.13512 -0.00001 -0.00005 0.00039 0.00033 3.13545 D25 3.13371 0.00009 0.00005 0.00002 0.00007 3.13378 D26 -0.00681 0.00003 -0.00002 0.00043 0.00041 -0.00641 D27 -0.00509 -0.00005 -0.00008 0.00016 0.00008 -0.00501 D28 -3.14141 -0.00009 -0.00008 -0.00017 -0.00025 3.14153 D29 3.13543 0.00001 -0.00001 -0.00025 -0.00026 3.13517 D30 -0.00089 -0.00003 -0.00001 -0.00058 -0.00059 -0.00148 D31 0.01610 -0.00011 -0.00002 -0.00029 -0.00031 0.01579 D32 -3.12301 -0.00007 0.00002 0.00001 0.00003 -3.12297 D33 -3.13080 -0.00007 -0.00002 0.00004 0.00002 -3.13079 D34 0.01327 -0.00002 0.00002 0.00034 0.00036 0.01363 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.006305 0.001800 NO RMS Displacement 0.001524 0.001200 NO Predicted change in Energy=-2.886977D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.188542 -0.809377 2.905341 2 6 0 -0.391543 -0.260442 2.172086 3 6 0 1.062528 -0.202806 2.546015 4 6 0 1.941659 0.707554 1.953252 5 6 0 3.263891 0.749494 2.369644 6 6 0 3.737272 -0.102135 3.357007 7 6 0 2.857526 -1.009314 3.943653 8 6 0 1.528874 -1.055347 3.550499 9 1 0 0.831624 -1.743310 4.010093 10 1 0 3.220112 -1.677531 4.715308 11 1 0 4.773182 -0.059386 3.665451 12 35 0 4.461054 2.012779 1.562074 13 1 0 1.604455 1.382524 1.179496 14 6 0 -0.842163 0.390424 0.881242 15 1 0 -1.891879 0.156129 0.718558 16 1 0 -0.727627 1.476547 0.939925 17 1 0 -0.247019 0.044199 0.033044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214166 0.000000 3 C 2.358889 1.502487 0.000000 4 C 3.606343 2.535495 1.397496 0.000000 5 C 4.747758 3.797525 2.404991 1.386881 0.000000 6 C 4.996783 4.298397 2.796802 2.418750 1.387172 7 C 4.181953 3.775674 2.413684 2.783550 2.395004 8 C 2.803762 2.493972 1.397602 2.414417 2.768059 9 H 2.484709 2.659568 2.137754 3.386666 3.849813 10 H 4.844161 4.638984 3.396442 3.866786 3.375575 11 H 6.056600 5.380051 3.878487 3.396667 2.147408 12 Br 6.456536 5.393268 4.174558 2.864260 1.918661 13 H 3.947633 2.769220 2.162020 1.080735 2.137968 14 C 2.378335 1.514254 2.598315 2.999907 4.382232 15 H 2.491768 2.130090 3.492414 4.065041 5.446112 16 H 3.049713 2.155992 2.933327 2.956902 4.301735 17 H 3.140882 2.165454 2.844459 2.986227 4.275936 6 7 8 9 10 6 C 0.000000 7 C 1.393227 0.000000 8 C 2.413104 1.386364 0.000000 9 H 3.400406 2.155793 1.081979 0.000000 10 H 2.143434 1.083251 2.145735 2.491290 0.000000 11 H 1.081700 2.156269 3.395686 4.300030 2.476413 12 Br 2.866794 4.168485 4.686673 5.768341 5.010111 13 H 3.390380 3.864149 3.401556 4.287235 4.947348 14 C 5.229078 5.002533 3.851883 4.140543 5.956390 15 H 6.222175 5.858016 4.603164 4.675419 6.743054 16 H 5.316940 5.296718 4.279881 4.714305 6.307644 17 H 5.190831 5.103034 4.090878 4.491723 6.075273 11 12 13 14 15 11 H 0.000000 12 Br 2.969089 0.000000 13 H 4.277839 2.950211 0.000000 14 C 6.283809 5.587457 2.656908 0.000000 15 H 7.290656 6.672213 3.733747 1.087779 0.000000 16 H 6.328229 5.253287 2.346240 1.093721 1.774258 17 H 6.197381 5.327212 2.556056 1.092478 1.785503 16 17 16 H 0.000000 17 H 1.762112 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9465732 0.4759047 0.3852414 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.4172348921 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.34D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000339 -0.000436 0.000292 Rot= 1.000000 0.000093 -0.000044 0.000095 Ang= 0.02 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) = -2958.54923731 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000301509 -0.001598939 -0.000882867 2 6 -0.000246436 0.001716155 0.000654486 3 6 -0.000404835 0.000982602 0.001394581 4 6 0.000356018 -0.001096074 -0.001156633 5 6 -0.000030662 0.000008046 -0.000020772 6 6 0.000024201 -0.000002106 0.000004528 7 6 -0.000021718 0.000004368 -0.000009372 8 6 0.000020302 -0.000015725 0.000014013 9 1 -0.000003486 0.000006919 -0.000000916 10 1 0.000008507 -0.000003184 -0.000000872 11 1 -0.000005887 -0.000000781 0.000005584 12 35 0.000005910 -0.000000714 0.000002303 13 1 -0.000000913 -0.000001137 -0.000003265 14 6 -0.000002278 0.000009953 0.000006454 15 1 0.000001074 -0.000004067 -0.000007450 16 1 0.000000815 -0.000001080 0.000003559 17 1 -0.000002122 -0.000004233 -0.000003361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001716155 RMS 0.000497157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001569894 RMS 0.000272142 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 34 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.00D-07 DEPred=-2.89D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.03D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00158 0.01326 0.01737 0.01926 0.02098 Eigenvalues --- 0.02249 0.02361 0.02570 0.02658 0.02926 Eigenvalues --- 0.03039 0.06054 0.06372 0.12136 0.12606 Eigenvalues --- 0.13017 0.13851 0.14317 0.15137 0.15597 Eigenvalues --- 0.16798 0.19679 0.19998 0.21642 0.22103 Eigenvalues --- 0.22985 0.24687 0.25262 0.31090 0.32534 Eigenvalues --- 0.33136 0.34181 0.34613 0.35591 0.35772 Eigenvalues --- 0.35976 0.36176 0.36432 0.42393 0.43587 Eigenvalues --- 0.46078 0.47718 0.48798 0.911271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.38895718D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12568 -0.12568 Iteration 1 RMS(Cart)= 0.00021802 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29444 -0.00001 -0.00001 0.00000 -0.00001 2.29443 R2 2.83929 0.00000 0.00000 0.00001 0.00001 2.83930 R3 2.86152 0.00000 -0.00000 0.00000 0.00000 2.86153 R4 2.64089 -0.00001 -0.00000 0.00001 0.00001 2.64089 R5 2.64109 0.00001 -0.00001 0.00003 0.00002 2.64110 R6 2.62083 -0.00001 -0.00002 -0.00002 -0.00004 2.62079 R7 2.04229 0.00000 0.00001 -0.00000 0.00000 2.04230 R8 2.62138 0.00002 0.00001 0.00002 0.00003 2.62140 R9 3.62574 0.00000 -0.00000 0.00002 0.00002 3.62576 R10 2.63282 0.00001 -0.00000 0.00001 0.00001 2.63283 R11 2.04412 -0.00000 -0.00000 -0.00001 -0.00001 2.04410 R12 2.61985 -0.00001 0.00001 -0.00003 -0.00002 2.61983 R13 2.04705 0.00000 0.00000 0.00001 0.00001 2.04706 R14 2.04464 -0.00000 -0.00000 -0.00000 -0.00001 2.04464 R15 2.05561 0.00000 -0.00000 0.00000 0.00000 2.05561 R16 2.06683 -0.00000 0.00001 -0.00000 0.00000 2.06684 R17 2.06448 0.00000 0.00000 0.00000 0.00000 2.06448 A1 2.09706 -0.00002 -0.00002 -0.00004 -0.00005 2.09701 A2 2.11041 0.00002 0.00008 -0.00003 0.00004 2.11045 A3 2.07563 0.00001 -0.00006 0.00007 0.00001 2.07564 A4 2.12731 -0.00001 0.00002 -0.00008 -0.00006 2.12725 A5 2.06962 0.00001 -0.00004 0.00011 0.00007 2.06969 A6 2.08554 0.00002 0.00002 -0.00003 -0.00000 2.08554 A7 2.08530 -0.00001 -0.00001 0.00003 0.00002 2.08532 A8 2.11092 0.00000 -0.00002 -0.00000 -0.00002 2.11090 A9 2.08695 0.00000 0.00003 -0.00003 0.00000 2.08695 A10 2.11822 -0.00000 -0.00000 -0.00001 -0.00001 2.11821 A11 2.08107 0.00001 0.00003 0.00003 0.00005 2.08112 A12 2.08390 -0.00001 -0.00003 -0.00002 -0.00005 2.08385 A13 2.07599 -0.00000 -0.00000 -0.00002 -0.00002 2.07597 A14 2.10077 0.00001 0.00001 0.00004 0.00005 2.10082 A15 2.10642 -0.00001 -0.00000 -0.00003 -0.00003 2.10640 A16 2.10293 0.00000 0.00001 0.00002 0.00003 2.10296 A17 2.08318 -0.00001 -0.00003 -0.00004 -0.00007 2.08311 A18 2.09707 0.00000 0.00001 0.00002 0.00003 2.09710 A19 2.09827 -0.00001 -0.00003 0.00000 -0.00002 2.09824 A20 2.06932 0.00000 0.00001 -0.00004 -0.00003 2.06928 A21 2.11560 0.00001 0.00002 0.00004 0.00006 2.11565 A22 1.89873 0.00001 0.00000 0.00004 0.00004 1.89877 A23 1.92830 -0.00000 -0.00007 -0.00001 -0.00008 1.92823 A24 1.94284 -0.00000 0.00006 -0.00002 0.00004 1.94288 A25 1.89967 0.00000 0.00003 -0.00001 0.00002 1.89969 A26 1.91913 -0.00001 0.00003 -0.00008 -0.00005 1.91907 A27 1.87478 0.00000 -0.00006 0.00008 0.00002 1.87480 D1 -2.82743 -0.00157 -0.00000 0.00000 -0.00000 -2.82743 D2 0.27347 -0.00100 0.00001 0.00012 0.00013 0.27361 D3 0.30056 -0.00084 0.00002 -0.00006 -0.00005 0.30052 D4 -2.88172 -0.00027 0.00003 0.00006 0.00009 -2.88163 D5 -0.12360 0.00036 -0.00048 -0.00008 -0.00056 -0.12416 D6 1.96075 0.00037 -0.00049 -0.00007 -0.00055 1.96019 D7 -2.24098 0.00037 -0.00056 0.00001 -0.00055 -2.24153 D8 3.03170 -0.00037 -0.00050 -0.00001 -0.00051 3.03119 D9 -1.16714 -0.00037 -0.00050 -0.00000 -0.00051 -1.16765 D10 0.91432 -0.00037 -0.00058 0.00008 -0.00050 0.91382 D11 3.10221 0.00031 -0.00004 0.00017 0.00013 3.10234 D12 -0.03333 0.00034 -0.00004 0.00008 0.00004 -0.03329 D13 0.00166 -0.00026 -0.00005 0.00004 -0.00001 0.00166 D14 -3.13388 -0.00023 -0.00004 -0.00005 -0.00010 -3.13397 D15 -3.11594 -0.00029 0.00005 -0.00020 -0.00015 -3.11608 D16 0.02290 -0.00033 0.00001 -0.00022 -0.00021 0.02269 D17 -0.01403 0.00027 0.00006 -0.00008 -0.00002 -0.01405 D18 3.12481 0.00023 0.00002 -0.00010 -0.00008 3.12472 D19 0.00918 0.00011 0.00002 -0.00001 0.00001 0.00920 D20 -3.13214 0.00007 0.00001 -0.00002 -0.00001 -3.13215 D21 -3.13838 0.00008 0.00002 0.00008 0.00010 -3.13828 D22 0.00348 0.00004 0.00001 0.00007 0.00008 0.00356 D23 -0.00755 0.00005 -0.00000 0.00001 0.00001 -0.00754 D24 3.13545 -0.00002 0.00004 0.00002 0.00007 3.13552 D25 3.13378 0.00009 0.00001 0.00002 0.00003 3.13381 D26 -0.00641 0.00002 0.00005 0.00004 0.00009 -0.00632 D27 -0.00501 -0.00006 0.00001 -0.00004 -0.00003 -0.00505 D28 3.14153 -0.00009 -0.00003 -0.00004 -0.00007 3.14145 D29 3.13517 0.00001 -0.00003 -0.00006 -0.00009 3.13508 D30 -0.00148 -0.00002 -0.00007 -0.00006 -0.00013 -0.00161 D31 0.01579 -0.00010 -0.00004 0.00008 0.00004 0.01583 D32 -3.12297 -0.00006 0.00000 0.00010 0.00010 -3.12287 D33 -3.13079 -0.00007 0.00000 0.00007 0.00008 -3.13071 D34 0.01363 -0.00003 0.00005 0.00010 0.00014 0.01378 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000762 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-1.292420D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3975 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3976 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0807 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9187 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3864 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.082 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1528 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.9175 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.9249 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.886 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.5806 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4928 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4788 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9469 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.5734 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3649 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2363 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3989 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9455 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3652 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6892 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4887 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3573 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1534 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.2219 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.5631 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.2148 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.789 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.4835 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.3163 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.8429 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9578 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4171 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -161.9999 -DE/DX = -0.0016 ! ! D2 D(1,2,3,8) 15.669 -DE/DX = -0.001 ! ! D3 D(14,2,3,4) 17.221 -DE/DX = -0.0008 ! ! D4 D(14,2,3,8) -165.1101 -DE/DX = -0.0003 ! ! D5 D(1,2,14,15) -7.0816 -DE/DX = 0.0004 ! ! D6 D(1,2,14,16) 112.3424 -DE/DX = 0.0004 ! ! D7 D(1,2,14,17) -128.3985 -DE/DX = 0.0004 ! ! D8 D(3,2,14,15) 173.7036 -DE/DX = -0.0004 ! ! D9 D(3,2,14,16) -66.8723 -DE/DX = -0.0004 ! ! D10 D(3,2,14,17) 52.3867 -DE/DX = -0.0004 ! ! D11 D(2,3,4,5) 177.7435 -DE/DX = 0.0003 ! ! D12 D(2,3,4,13) -1.9098 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) 0.0953 -DE/DX = -0.0003 ! ! D14 D(8,3,4,13) -179.5579 -DE/DX = -0.0002 ! ! D15 D(2,3,8,7) -178.53 -DE/DX = -0.0003 ! ! D16 D(2,3,8,9) 1.3122 -DE/DX = -0.0003 ! ! D17 D(4,3,8,7) -0.8041 -DE/DX = 0.0003 ! ! D18 D(4,3,8,9) 179.0382 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) 0.5262 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -179.4585 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.8157 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 0.1996 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.4324 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.6483 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.5523 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.3671 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.2872 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) 179.9962 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.6319 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0847 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.9049 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) -178.9331 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.3808 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.7812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01373260 RMS(Int)= 0.00897785 Iteration 2 RMS(Cart)= 0.00018504 RMS(Int)= 0.00897638 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00897638 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897638 Iteration 1 RMS(Cart)= 0.00786484 RMS(Int)= 0.00514365 Iteration 2 RMS(Cart)= 0.00450504 RMS(Int)= 0.00573815 Iteration 3 RMS(Cart)= 0.00258001 RMS(Int)= 0.00651666 Iteration 4 RMS(Cart)= 0.00147745 RMS(Int)= 0.00706017 Iteration 5 RMS(Cart)= 0.00084603 RMS(Int)= 0.00739597 Iteration 6 RMS(Cart)= 0.00048446 RMS(Int)= 0.00759515 Iteration 7 RMS(Cart)= 0.00027741 RMS(Int)= 0.00771128 Iteration 8 RMS(Cart)= 0.00015885 RMS(Int)= 0.00777842 Iteration 9 RMS(Cart)= 0.00009096 RMS(Int)= 0.00781707 Iteration 10 RMS(Cart)= 0.00005209 RMS(Int)= 0.00783927 Iteration 11 RMS(Cart)= 0.00002983 RMS(Int)= 0.00785200 Iteration 12 RMS(Cart)= 0.00001708 RMS(Int)= 0.00785930 Iteration 13 RMS(Cart)= 0.00000978 RMS(Int)= 0.00786348 Iteration 14 RMS(Cart)= 0.00000560 RMS(Int)= 0.00786588 Iteration 15 RMS(Cart)= 0.00000321 RMS(Int)= 0.00786725 Iteration 16 RMS(Cart)= 0.00000184 RMS(Int)= 0.00786803 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00786848 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.197840 -0.731484 2.946932 2 6 0 -0.391251 -0.256668 2.173114 3 6 0 1.066929 -0.213429 2.532789 4 6 0 1.941406 0.714506 1.960139 5 6 0 3.262470 0.758454 2.379897 6 6 0 3.738471 -0.102628 3.357444 7 6 0 2.861231 -1.018611 3.933564 8 6 0 1.533753 -1.066786 3.536704 9 1 0 0.837701 -1.759114 3.991531 10 1 0 3.224328 -1.690785 4.701544 11 1 0 4.773162 -0.057405 3.669583 12 35 0 4.453430 2.040902 1.593571 13 1 0 1.601539 1.400509 1.197312 14 6 0 -0.842996 0.373061 0.872197 15 1 0 -1.903453 0.172535 0.735582 16 1 0 -0.688424 1.455635 0.897123 17 1 0 -0.277051 -0.018691 0.023663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214426 0.000000 3 C 2.359888 1.502506 0.000000 4 C 3.594372 2.535710 1.397749 0.000000 5 C 4.736645 3.797750 2.405895 1.386844 0.000000 6 C 4.993109 4.298950 2.798119 2.418597 1.386953 7 C 4.187116 3.776027 2.414541 2.782836 2.394334 8 C 2.814579 2.494255 1.397851 2.413450 2.767339 9 H 2.508114 2.659757 2.137666 3.385782 3.849028 10 H 4.853296 4.639187 3.397123 3.866085 3.374948 11 H 6.052228 5.380547 3.879794 3.396599 2.147349 12 Br 6.438521 5.393109 4.175228 2.864256 1.918689 13 H 3.929769 2.769411 2.161967 1.080748 2.137623 14 C 2.377069 1.514271 2.597951 3.008837 4.390505 15 H 2.491026 2.130134 3.493150 4.071391 5.452874 16 H 3.040512 2.156025 2.922746 2.931772 4.277177 17 H 3.146654 2.165598 2.853054 3.034646 4.322499 6 7 8 9 10 6 C 0.000000 7 C 1.393014 0.000000 8 C 2.412989 1.386368 0.000000 9 H 3.400070 2.155546 1.081977 0.000000 10 H 2.143173 1.083259 2.145756 2.490938 0.000000 11 H 1.081693 2.156173 3.395626 4.299688 2.476239 12 Br 2.866555 4.167887 4.685937 5.767481 5.009559 13 H 3.389996 3.863424 3.400720 4.286529 4.946634 14 C 5.233792 5.003001 3.849895 4.135355 5.955374 15 H 6.227454 5.860728 4.603975 4.674014 6.744995 16 H 5.298940 5.286012 4.274116 4.715828 6.299461 17 H 5.219728 5.112336 4.088884 4.473894 6.077674 11 12 13 14 15 11 H 0.000000 12 Br 2.968998 0.000000 13 H 4.277480 2.949645 0.000000 14 C 6.289030 5.599483 2.671535 0.000000 15 H 7.296467 6.681086 3.742470 1.087862 0.000000 16 H 6.309100 5.221709 2.310213 1.093837 1.774468 17 H 6.228875 5.392957 2.630719 1.092600 1.785660 16 17 16 H 0.000000 17 H 1.762327 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9385596 0.4759897 0.3858817 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3552968742 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.36D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002067 0.049935 0.014002 Rot= 0.999994 -0.003473 0.000201 -0.000598 Ang= -0.40 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) = -2958.54866121 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001381974 -0.003847482 -0.001770513 2 6 -0.001615913 0.007105461 0.002559941 3 6 -0.000171710 0.001154125 0.003225022 4 6 0.000120300 -0.001943364 -0.002502070 5 6 -0.000060977 0.000118872 0.000128793 6 6 0.000071157 0.000134862 0.000137954 7 6 -0.000099683 -0.000126843 0.000098364 8 6 -0.000058590 -0.000708317 -0.000841716 9 1 0.000050639 -0.000083465 0.000102317 10 1 -0.000019854 -0.000010072 -0.000000900 11 1 0.000001124 -0.000043953 -0.000031636 12 35 -0.000057349 0.000002991 0.000026282 13 1 0.000046879 -0.000116699 -0.000153179 14 6 0.000377484 -0.001614869 -0.000990875 15 1 0.000026529 0.000048666 -0.000046654 16 1 -0.000029208 -0.000267630 0.000228718 17 1 0.000037197 0.000197717 -0.000169849 ------------------------------------------------------------------- Cartesian Forces: Max 0.007105461 RMS 0.001446007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003133669 RMS 0.000627372 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.01331 0.01737 0.01926 0.02098 Eigenvalues --- 0.02249 0.02361 0.02571 0.02658 0.02927 Eigenvalues --- 0.03049 0.06055 0.06373 0.12137 0.12606 Eigenvalues --- 0.13015 0.13850 0.14317 0.15135 0.15597 Eigenvalues --- 0.16798 0.19652 0.19984 0.21630 0.22099 Eigenvalues --- 0.22981 0.24672 0.25248 0.31081 0.32525 Eigenvalues --- 0.33130 0.34181 0.34612 0.35590 0.35772 Eigenvalues --- 0.35970 0.36175 0.36430 0.42389 0.43582 Eigenvalues --- 0.46074 0.47716 0.48797 0.911271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43877797D-04 EMin= 1.58242950D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02745564 RMS(Int)= 0.00040123 Iteration 2 RMS(Cart)= 0.00064140 RMS(Int)= 0.00005953 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00005953 Iteration 1 RMS(Cart)= 0.00000782 RMS(Int)= 0.00000510 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00000647 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00000701 Iteration 5 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29493 -0.00054 0.00000 -0.00092 -0.00092 2.29401 R2 2.83932 -0.00017 0.00000 -0.00013 -0.00013 2.83920 R3 2.86156 0.00004 0.00000 -0.00016 -0.00016 2.86140 R4 2.64136 -0.00034 0.00000 -0.00084 -0.00084 2.64053 R5 2.64156 -0.00009 0.00000 -0.00058 -0.00057 2.64098 R6 2.62076 0.00003 0.00000 -0.00007 -0.00007 2.62068 R7 2.04232 0.00002 0.00000 0.00019 0.00019 2.04251 R8 2.62096 0.00020 0.00000 0.00056 0.00056 2.62152 R9 3.62580 -0.00004 0.00000 -0.00010 -0.00010 3.62570 R10 2.63241 0.00017 0.00000 0.00039 0.00038 2.63280 R11 2.04410 -0.00001 0.00000 -0.00011 -0.00011 2.04400 R12 2.61986 -0.00008 0.00000 0.00002 0.00003 2.61988 R13 2.04706 -0.00000 0.00000 0.00007 0.00007 2.04713 R14 2.04464 0.00006 0.00000 0.00008 0.00008 2.04472 R15 2.05576 -0.00003 0.00000 0.00006 0.00006 2.05582 R16 2.06705 -0.00026 0.00000 -0.00008 -0.00008 2.06697 R17 2.06471 0.00008 0.00000 -0.00044 -0.00044 2.06428 A1 2.09821 -0.00084 0.00000 -0.00199 -0.00227 2.09593 A2 2.10815 0.00084 0.00000 0.00465 0.00437 2.11253 A3 2.07512 0.00014 0.00000 -0.00027 -0.00054 2.07457 A4 2.12728 -0.00033 0.00000 -0.00200 -0.00209 2.12520 A5 2.06970 -0.00009 0.00000 0.00107 0.00098 2.07068 A6 2.08356 0.00050 0.00000 0.00255 0.00248 2.08604 A7 2.08632 -0.00030 0.00000 -0.00128 -0.00128 2.08504 A8 2.11043 0.00015 0.00000 0.00010 0.00010 2.11053 A9 2.08642 0.00014 0.00000 0.00117 0.00117 2.08759 A10 2.11832 0.00004 0.00000 0.00000 -0.00001 2.11831 A11 2.08107 -0.00007 0.00000 0.00019 0.00020 2.08126 A12 2.08380 0.00003 0.00000 -0.00019 -0.00019 2.08361 A13 2.07557 0.00003 0.00000 0.00030 0.00028 2.07585 A14 2.10101 -0.00000 0.00000 0.00019 0.00020 2.10121 A15 2.10659 -0.00003 0.00000 -0.00047 -0.00046 2.10613 A16 2.10302 -0.00009 0.00000 0.00005 0.00005 2.10307 A17 2.08305 0.00007 0.00000 -0.00029 -0.00029 2.08277 A18 2.09709 0.00002 0.00000 0.00024 0.00024 2.09733 A19 2.09919 -0.00016 0.00000 -0.00136 -0.00136 2.09783 A20 2.06882 0.00021 0.00000 0.00147 0.00147 2.07029 A21 2.11518 -0.00005 0.00000 -0.00011 -0.00012 2.11506 A22 1.89868 0.00011 0.00000 0.00166 0.00165 1.90034 A23 1.92820 -0.00045 0.00000 -0.00177 -0.00177 1.92643 A24 1.94289 0.00037 0.00000 0.00036 0.00036 1.94324 A25 1.89974 0.00004 0.00000 -0.00213 -0.00213 1.89761 A26 1.91911 -0.00007 0.00000 0.00180 0.00180 1.92091 A27 1.87482 -0.00001 0.00000 0.00001 0.00001 1.87482 D1 -2.72272 -0.00313 0.00000 0.00000 0.00001 -2.72271 D2 0.34017 -0.00186 0.00000 0.02417 0.02418 0.36435 D3 0.35656 -0.00053 0.00000 0.04372 0.04365 0.40021 D4 -2.86373 0.00075 0.00000 0.06789 0.06782 -2.79592 D5 -0.14862 0.00134 0.00000 -0.00196 -0.00191 -0.15053 D6 1.93573 0.00118 0.00000 -0.00461 -0.00456 1.93117 D7 -2.26598 0.00111 0.00000 -0.00554 -0.00549 -2.27147 D8 3.05566 -0.00122 0.00000 -0.04569 -0.04573 3.00992 D9 -1.14318 -0.00138 0.00000 -0.04834 -0.04839 -1.19157 D10 0.93829 -0.00145 0.00000 -0.04927 -0.04931 0.88898 D11 3.08160 0.00048 0.00000 0.00879 0.00879 3.09039 D12 -0.05621 0.00062 0.00000 0.01167 0.01167 -0.04454 D13 0.01932 -0.00078 0.00000 -0.01550 -0.01552 0.00380 D14 -3.11849 -0.00064 0.00000 -0.01262 -0.01264 -3.13113 D15 -3.09665 -0.00048 0.00000 -0.01145 -0.01149 -3.10814 D16 0.04465 -0.00065 0.00000 -0.01480 -0.01484 0.02981 D17 -0.03174 0.00073 0.00000 0.01190 0.01192 -0.01982 D18 3.10956 0.00055 0.00000 0.00854 0.00857 3.11813 D19 0.00206 0.00035 0.00000 0.00902 0.00902 0.01107 D20 -3.13686 0.00025 0.00000 0.00678 0.00678 -3.13009 D21 3.13992 0.00021 0.00000 0.00618 0.00617 -3.13709 D22 0.00101 0.00011 0.00000 0.00394 0.00393 0.00494 D23 -0.01113 0.00015 0.00000 0.00135 0.00135 -0.00979 D24 3.13672 -0.00008 0.00000 -0.00232 -0.00231 3.13440 D25 3.12778 0.00025 0.00000 0.00359 0.00359 3.13137 D26 -0.00755 0.00001 0.00000 -0.00007 -0.00007 -0.00762 D27 -0.00137 -0.00020 0.00000 -0.00511 -0.00511 -0.00648 D28 -3.13582 -0.00024 0.00000 -0.00573 -0.00573 -3.14155 D29 3.13394 0.00003 0.00000 -0.00143 -0.00143 3.13251 D30 -0.00051 -0.00001 0.00000 -0.00205 -0.00206 -0.00256 D31 0.02285 -0.00024 0.00000 -0.00158 -0.00158 0.02127 D32 -3.11844 -0.00006 0.00000 0.00186 0.00186 -3.11658 D33 -3.12594 -0.00021 0.00000 -0.00096 -0.00096 -3.12689 D34 0.01596 -0.00003 0.00000 0.00248 0.00248 0.01844 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.084687 0.001800 NO RMS Displacement 0.027453 0.001200 NO Predicted change in Energy=-1.241656D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.204504 -0.691890 2.970280 2 6 0 -0.398074 -0.223005 2.193449 3 6 0 1.060572 -0.187882 2.551831 4 6 0 1.937665 0.734545 1.975375 5 6 0 3.261992 0.765119 2.385810 6 6 0 3.739783 -0.110958 3.349481 7 6 0 2.861535 -1.029747 3.920060 8 6 0 1.529803 -1.062155 3.536011 9 1 0 0.833009 -1.755502 3.988246 10 1 0 3.227798 -1.716862 4.673225 11 1 0 4.777413 -0.077603 3.653043 12 35 0 4.456390 2.046955 1.603843 13 1 0 1.596742 1.427656 1.219331 14 6 0 -0.838663 0.356119 0.865570 15 1 0 -1.891432 0.127720 0.713821 16 1 0 -0.711080 1.442443 0.862738 17 1 0 -0.245545 -0.044953 0.040573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213940 0.000000 3 C 2.357901 1.502438 0.000000 4 C 3.591349 2.533799 1.397306 0.000000 5 C 4.734350 3.795981 2.404583 1.386806 0.000000 6 C 4.992719 4.297769 2.796485 2.418816 1.387248 7 C 4.189141 3.775853 2.413349 2.783534 2.394960 8 C 2.816661 2.494664 1.397548 2.414553 2.768098 9 H 2.513759 2.661842 2.138342 3.387071 3.849842 10 H 4.857560 4.639811 3.396316 3.866812 3.375450 11 H 6.052012 5.379333 3.878109 3.396810 2.147687 12 Br 6.435383 5.391305 4.174297 2.864338 1.918636 13 H 3.924956 2.766384 2.161712 1.080849 2.138384 14 C 2.379489 1.514189 2.597404 3.013780 4.392468 15 H 2.497046 2.131297 3.491735 4.076977 5.455236 16 H 3.039832 2.154642 2.941045 2.958873 4.308574 17 H 3.149812 2.165604 2.834217 3.019517 4.296413 6 7 8 9 10 6 C 0.000000 7 C 1.393216 0.000000 8 C 2.413209 1.386382 0.000000 9 H 3.400276 2.155525 1.082020 0.000000 10 H 2.143211 1.083297 2.145946 2.491125 0.000000 11 H 1.081637 2.156030 3.395587 4.299539 2.475732 12 Br 2.866595 4.168275 4.686656 5.768270 5.009677 13 H 3.390796 3.864256 3.401565 4.287502 4.947497 14 C 5.229736 4.994196 3.840883 4.123655 5.944038 15 H 6.222077 5.848965 4.591884 4.657355 6.729478 16 H 5.329833 5.312487 4.294293 4.730735 6.325802 17 H 5.180354 5.066969 4.050264 4.435467 6.026678 11 12 13 14 15 11 H 0.000000 12 Br 2.969178 0.000000 13 H 4.278484 2.951096 0.000000 14 C 6.284777 5.607277 2.684126 0.000000 15 H 7.290725 6.691072 3.756691 1.087896 0.000000 16 H 6.341915 5.255228 2.335255 1.093793 1.773105 17 H 6.187173 5.378484 2.636677 1.092368 1.786623 16 17 16 H 0.000000 17 H 1.762108 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9397610 0.4754965 0.3861470 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.3457224647 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.008295 0.033556 0.016116 Rot= 0.999999 -0.000933 -0.000592 0.001240 Ang= -0.19 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 Symmetry not 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) = -2958.54878422 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000305085 -0.002291295 -0.001038637 2 6 -0.000327400 0.002453805 0.000829814 3 6 -0.000396667 0.001257673 0.001942748 4 6 0.000366844 -0.001454732 -0.001704776 5 6 0.000135996 -0.000023624 0.000099199 6 6 -0.000118953 -0.000018848 -0.000006165 7 6 0.000162279 0.000006624 0.000049932 8 6 -0.000216152 0.000074786 -0.000134670 9 1 0.000028088 -0.000046570 0.000007819 10 1 -0.000048961 0.000016678 0.000005766 11 1 0.000028451 0.000007798 -0.000031122 12 35 -0.000025576 0.000005454 -0.000006544 13 1 -0.000014892 0.000011536 -0.000006876 14 6 0.000051976 -0.000053885 -0.000039897 15 1 0.000010054 -0.000000906 0.000061699 16 1 0.000021592 0.000009874 -0.000030234 17 1 0.000038238 0.000045632 0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453805 RMS 0.000687092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002131463 RMS 0.000371857 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-04 DEPred=-1.24D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 9.0571D-01 3.7385D-01 Trust test= 9.91D-01 RLast= 1.25D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.01356 0.01737 0.01933 0.02089 Eigenvalues --- 0.02251 0.02356 0.02573 0.02634 0.02914 Eigenvalues --- 0.03022 0.06055 0.06359 0.12128 0.12607 Eigenvalues --- 0.13044 0.13855 0.14311 0.15153 0.15595 Eigenvalues --- 0.16798 0.19678 0.20030 0.21631 0.22096 Eigenvalues --- 0.22984 0.24687 0.25257 0.31142 0.32505 Eigenvalues --- 0.33148 0.34188 0.34613 0.35588 0.35772 Eigenvalues --- 0.35971 0.36173 0.36432 0.42358 0.43578 Eigenvalues --- 0.46087 0.47737 0.48798 0.911451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.13590309D-07 EMin= 1.59157844D-03 Quartic linear search produced a step of 0.00785. Iteration 1 RMS(Cart)= 0.00046968 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000048 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29401 0.00002 -0.00001 -0.00004 -0.00005 2.29396 R2 2.83920 -0.00005 -0.00000 -0.00005 -0.00005 2.83914 R3 2.86140 -0.00003 -0.00000 -0.00002 -0.00002 2.86138 R4 2.64053 -0.00003 -0.00001 -0.00009 -0.00009 2.64043 R5 2.64098 -0.00013 -0.00000 -0.00025 -0.00026 2.64073 R6 2.62068 0.00008 -0.00000 0.00015 0.00015 2.62083 R7 2.04251 0.00002 0.00000 0.00005 0.00005 2.04256 R8 2.62152 -0.00003 0.00000 -0.00004 -0.00003 2.62149 R9 3.62570 -0.00001 -0.00000 -0.00009 -0.00009 3.62561 R10 2.63280 -0.00002 0.00000 -0.00014 -0.00014 2.63266 R11 2.04400 0.00002 -0.00000 0.00006 0.00006 2.04406 R12 2.61988 0.00008 0.00000 0.00025 0.00025 2.62013 R13 2.04713 -0.00002 0.00000 -0.00007 -0.00007 2.04707 R14 2.04472 0.00002 0.00000 0.00002 0.00002 2.04475 R15 2.05582 -0.00002 0.00000 -0.00004 -0.00004 2.05579 R16 2.06697 0.00001 -0.00000 0.00003 0.00003 2.06700 R17 2.06428 0.00000 -0.00000 0.00001 0.00000 2.06428 A1 2.09593 0.00007 -0.00002 0.00045 0.00043 2.09637 A2 2.11253 0.00011 0.00003 0.00023 0.00026 2.11279 A3 2.07457 -0.00016 -0.00000 -0.00068 -0.00068 2.07389 A4 2.12520 0.00007 -0.00002 0.00040 0.00039 2.12558 A5 2.07068 -0.00012 0.00001 -0.00064 -0.00064 2.07004 A6 2.08604 0.00009 0.00002 0.00021 0.00023 2.08626 A7 2.08504 -0.00006 -0.00001 -0.00019 -0.00020 2.08484 A8 2.11053 0.00002 0.00000 0.00005 0.00005 2.11058 A9 2.08759 0.00004 0.00001 0.00014 0.00015 2.08774 A10 2.11831 -0.00001 -0.00000 0.00002 0.00002 2.11833 A11 2.08126 -0.00004 0.00000 -0.00016 -0.00016 2.08111 A12 2.08361 0.00005 -0.00000 0.00014 0.00014 2.08375 A13 2.07585 0.00003 0.00000 0.00013 0.00014 2.07598 A14 2.10121 -0.00004 0.00000 -0.00031 -0.00030 2.10090 A15 2.10613 0.00002 -0.00000 0.00017 0.00017 2.10630 A16 2.10307 -0.00003 0.00000 -0.00017 -0.00017 2.10290 A17 2.08277 0.00005 -0.00000 0.00037 0.00037 2.08314 A18 2.09733 -0.00003 0.00000 -0.00021 -0.00020 2.09713 A19 2.09783 -0.00002 -0.00001 0.00001 -0.00000 2.09783 A20 2.07029 0.00005 0.00001 0.00034 0.00036 2.07064 A21 2.11506 -0.00003 -0.00000 -0.00035 -0.00035 2.11471 A22 1.90034 -0.00007 0.00001 -0.00030 -0.00029 1.90004 A23 1.92643 0.00003 -0.00001 0.00017 0.00016 1.92658 A24 1.94324 0.00001 0.00000 -0.00004 -0.00003 1.94321 A25 1.89761 0.00002 -0.00002 0.00005 0.00003 1.89764 A26 1.92091 0.00005 0.00001 0.00047 0.00049 1.92140 A27 1.87482 -0.00004 0.00000 -0.00034 -0.00034 1.87448 D1 -2.72271 -0.00213 0.00000 0.00000 -0.00000 -2.72271 D2 0.36435 -0.00136 0.00019 -0.00067 -0.00048 0.36387 D3 0.40021 -0.00113 0.00034 0.00031 0.00065 0.40086 D4 -2.79592 -0.00036 0.00053 -0.00036 0.00018 -2.79574 D5 -0.15053 0.00052 -0.00002 0.00029 0.00028 -0.15025 D6 1.93117 0.00051 -0.00004 0.00026 0.00023 1.93139 D7 -2.27147 0.00049 -0.00004 -0.00007 -0.00012 -2.27159 D8 3.00992 -0.00050 -0.00036 -0.00003 -0.00038 3.00954 D9 -1.19157 -0.00050 -0.00038 -0.00005 -0.00043 -1.19200 D10 0.88898 -0.00053 -0.00039 -0.00039 -0.00078 0.88820 D11 3.09039 0.00040 0.00007 -0.00103 -0.00096 3.08943 D12 -0.04454 0.00046 0.00009 -0.00049 -0.00040 -0.04494 D13 0.00380 -0.00037 -0.00012 -0.00033 -0.00045 0.00335 D14 -3.13113 -0.00031 -0.00010 0.00021 0.00011 -3.13102 D15 -3.10814 -0.00038 -0.00009 0.00110 0.00101 -3.10712 D16 0.02981 -0.00043 -0.00012 0.00126 0.00114 0.03096 D17 -0.01982 0.00037 0.00009 0.00046 0.00055 -0.01927 D18 3.11813 0.00032 0.00007 0.00062 0.00069 3.11881 D19 0.01107 0.00015 0.00007 0.00015 0.00022 0.01129 D20 -3.13009 0.00010 0.00005 0.00017 0.00023 -3.12986 D21 -3.13709 0.00009 0.00005 -0.00038 -0.00034 -3.13743 D22 0.00494 0.00004 0.00003 -0.00036 -0.00033 0.00460 D23 -0.00979 0.00007 0.00001 -0.00009 -0.00008 -0.00987 D24 3.13440 -0.00003 -0.00002 -0.00031 -0.00033 3.13407 D25 3.13137 0.00012 0.00003 -0.00011 -0.00008 3.13129 D26 -0.00762 0.00002 -0.00000 -0.00033 -0.00033 -0.00796 D27 -0.00648 -0.00007 -0.00004 0.00022 0.00018 -0.00630 D28 -3.14155 -0.00011 -0.00004 0.00036 0.00032 -3.14124 D29 3.13251 0.00003 -0.00001 0.00044 0.00043 3.13294 D30 -0.00256 -0.00001 -0.00002 0.00058 0.00056 -0.00200 D31 0.02127 -0.00015 -0.00001 -0.00041 -0.00042 0.02085 D32 -3.11658 -0.00010 0.00001 -0.00057 -0.00056 -3.11714 D33 -3.12689 -0.00011 -0.00001 -0.00055 -0.00055 -3.12745 D34 0.01844 -0.00006 0.00002 -0.00071 -0.00069 0.01774 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.001721 0.001800 YES RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-3.720630D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2139 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5024 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5142 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3975 -DE/DX = -0.0001 ! ! R6 R(4,5) 1.3868 -DE/DX = 0.0001 ! ! R7 R(4,13) 1.0808 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9186 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3932 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3864 -DE/DX = 0.0001 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.082 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0879 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0938 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0882 -DE/DX = 0.0001 ! ! A2 A(1,2,14) 121.0388 -DE/DX = 0.0001 ! ! A3 A(3,2,14) 118.8642 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 121.7648 -DE/DX = 0.0001 ! ! A5 A(2,3,8) 118.6411 -DE/DX = -0.0001 ! ! A6 A(4,3,8) 119.5211 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.4642 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.9247 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.61 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3703 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2477 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.382 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9374 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3902 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6723 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4969 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3337 -DE/DX = 0.0001 ! ! A18 A(8,7,10) 120.1683 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1969 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.6187 -DE/DX = 0.0001 ! ! A21 A(7,8,9) 121.1841 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.8812 -DE/DX = -0.0001 ! ! A23 A(2,14,16) 110.3763 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.3397 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.725 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.06 -DE/DX = 0.0001 ! ! A27 A(16,14,17) 107.4194 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -155.9998 -DE/DX = -0.0021 ! ! D2 D(1,2,3,8) 20.8757 -DE/DX = -0.0014 ! ! D3 D(14,2,3,4) 22.9303 -DE/DX = -0.0011 ! ! D4 D(14,2,3,8) -160.1942 -DE/DX = -0.0004 ! ! D5 D(1,2,14,15) -8.6247 -DE/DX = 0.0005 ! ! D6 D(1,2,14,16) 110.6477 -DE/DX = 0.0005 ! ! D7 D(1,2,14,17) -130.1457 -DE/DX = 0.0005 ! ! D8 D(3,2,14,15) 172.4557 -DE/DX = -0.0005 ! ! D9 D(3,2,14,16) -68.2719 -DE/DX = -0.0005 ! ! D10 D(3,2,14,17) 50.9348 -DE/DX = -0.0005 ! ! D11 D(2,3,4,5) 177.0664 -DE/DX = 0.0004 ! ! D12 D(2,3,4,13) -2.552 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) 0.2177 -DE/DX = -0.0004 ! ! D14 D(8,3,4,13) -179.4007 -DE/DX = -0.0003 ! ! D15 D(2,3,8,7) -178.083 -DE/DX = -0.0004 ! ! D16 D(2,3,8,9) 1.7082 -DE/DX = -0.0004 ! ! D17 D(4,3,8,7) -1.1358 -DE/DX = 0.0004 ! ! D18 D(4,3,8,9) 178.6554 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) 0.6343 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.3407 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.7422 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 0.2828 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.5607 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.5881 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.4143 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.4369 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3712 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.9977 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.4796 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.147 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.2187 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -178.5671 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.1579 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 1.0563 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01375648 RMS(Int)= 0.00897962 Iteration 2 RMS(Cart)= 0.00018516 RMS(Int)= 0.00897817 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00897817 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00897817 Iteration 1 RMS(Cart)= 0.00788044 RMS(Int)= 0.00514666 Iteration 2 RMS(Cart)= 0.00451528 RMS(Int)= 0.00574140 Iteration 3 RMS(Cart)= 0.00258664 RMS(Int)= 0.00652060 Iteration 4 RMS(Cart)= 0.00148169 RMS(Int)= 0.00706482 Iteration 5 RMS(Cart)= 0.00084872 RMS(Int)= 0.00740117 Iteration 6 RMS(Cart)= 0.00048615 RMS(Int)= 0.00760076 Iteration 7 RMS(Cart)= 0.00027847 RMS(Int)= 0.00771715 Iteration 8 RMS(Cart)= 0.00015950 RMS(Int)= 0.00778447 Iteration 9 RMS(Cart)= 0.00009136 RMS(Int)= 0.00782324 Iteration 10 RMS(Cart)= 0.00005233 RMS(Int)= 0.00784551 Iteration 11 RMS(Cart)= 0.00002998 RMS(Int)= 0.00785829 Iteration 12 RMS(Cart)= 0.00001717 RMS(Int)= 0.00786562 Iteration 13 RMS(Cart)= 0.00000983 RMS(Int)= 0.00786982 Iteration 14 RMS(Cart)= 0.00000563 RMS(Int)= 0.00787222 Iteration 15 RMS(Cart)= 0.00000323 RMS(Int)= 0.00787360 Iteration 16 RMS(Cart)= 0.00000185 RMS(Int)= 0.00787439 Iteration 17 RMS(Cart)= 0.00000106 RMS(Int)= 0.00787484 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00787510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.209470 -0.611255 3.007243 2 6 0 -0.397370 -0.218771 2.194423 3 6 0 1.065256 -0.197859 2.537301 4 6 0 1.938309 0.741498 1.981817 5 6 0 3.261311 0.773923 2.396547 6 6 0 3.741049 -0.111343 3.350357 7 6 0 2.865020 -1.038590 3.909713 8 6 0 1.534574 -1.073039 3.520861 9 1 0 0.839084 -1.771203 3.967694 10 1 0 3.230869 -1.729480 4.659569 11 1 0 4.777482 -0.075595 3.657832 12 35 0 4.449804 2.074522 1.636950 13 1 0 1.595174 1.445699 1.237050 14 6 0 -0.841139 0.337734 0.857952 15 1 0 -1.904259 0.144029 0.731847 16 1 0 -0.674108 1.418186 0.820702 17 1 0 -0.278181 -0.108455 0.034830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214177 0.000000 3 C 2.359262 1.502423 0.000000 4 C 3.576303 2.534306 1.397561 0.000000 5 C 4.720121 3.796345 2.405583 1.386862 0.000000 6 C 4.987512 4.298167 2.797931 2.418701 1.386939 7 C 4.195060 3.775911 2.414434 2.782856 2.394143 8 C 2.829633 2.494318 1.397709 2.413339 2.767123 9 H 2.542541 2.661457 2.138361 3.386099 3.848812 10 H 4.867979 4.639321 3.397022 3.866109 3.374792 11 H 6.045973 5.379698 3.879583 3.396700 2.147393 12 Br 6.412369 5.391202 4.174867 2.864174 1.918609 13 H 3.902648 2.767174 2.161654 1.080888 2.138160 14 C 2.378171 1.514194 2.596424 3.025133 4.403139 15 H 2.496119 2.131072 3.492072 4.084693 5.463616 16 H 3.030875 2.154837 2.929795 2.937825 4.287876 17 H 3.155209 2.165690 2.841686 3.070180 4.345607 6 7 8 9 10 6 C 0.000000 7 C 1.392872 0.000000 8 C 2.412978 1.386534 0.000000 9 H 3.399654 2.155110 1.082035 0.000000 10 H 2.143055 1.083263 2.145923 2.490195 0.000000 11 H 1.081671 2.155995 3.395601 4.299079 2.476050 12 Br 2.866375 4.167548 4.685598 5.767085 5.009237 13 H 3.390461 3.863589 3.400516 4.286787 4.946806 14 C 5.235476 4.994309 3.837367 4.115976 5.941962 15 H 6.228267 5.851789 4.591887 4.654540 6.731016 16 H 5.313401 5.301241 4.286647 4.729218 6.316134 17 H 5.210273 5.075389 4.045852 4.413663 6.027384 11 12 13 14 15 11 H 0.000000 12 Br 2.968896 0.000000 13 H 4.278038 2.950297 0.000000 14 C 6.291190 5.622931 2.703132 0.000000 15 H 7.297622 6.702248 3.767705 1.087955 0.000000 16 H 6.324597 5.229867 2.307323 1.093921 1.773314 17 H 6.219884 5.448488 2.714809 1.092490 1.787095 16 17 16 H 0.000000 17 H 1.762097 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9304204 0.4755815 0.3869628 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2871433005 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.39D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000677 0.051592 0.012250 Rot= 0.999993 -0.003551 0.000382 -0.000529 Ang= -0.41 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 Symmetry not 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) = -2958.54807616 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001404545 -0.004598511 -0.001718244 2 6 -0.001542387 0.008131064 0.001979356 3 6 -0.000130516 0.001202484 0.004174912 4 6 0.000033913 -0.002163841 -0.003036612 5 6 -0.000023340 0.000083862 0.000145530 6 6 0.000081728 0.000132695 0.000139404 7 6 -0.000097580 -0.000164042 0.000108795 8 6 -0.000124330 -0.000652301 -0.000874848 9 1 0.000072057 -0.000113399 0.000119638 10 1 -0.000036276 -0.000004121 0.000008357 11 1 0.000003755 -0.000040537 -0.000039480 12 35 -0.000071555 0.000003694 0.000013754 13 1 0.000041049 -0.000094499 -0.000144495 14 6 0.000318038 -0.001723883 -0.000888673 15 1 0.000020201 0.000048997 -0.000059589 16 1 0.000027485 -0.000241623 0.000242030 17 1 0.000023214 0.000193961 -0.000169834 ------------------------------------------------------------------- Cartesian Forces: Max 0.008131064 RMS 0.001637396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003657549 RMS 0.000714046 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00159 0.01362 0.01737 0.01932 0.02088 Eigenvalues --- 0.02251 0.02356 0.02574 0.02635 0.02916 Eigenvalues --- 0.03032 0.06056 0.06360 0.12129 0.12607 Eigenvalues --- 0.13042 0.13853 0.14310 0.15151 0.15594 Eigenvalues --- 0.16797 0.19648 0.20008 0.21618 0.22091 Eigenvalues --- 0.22980 0.24670 0.25239 0.31130 0.32495 Eigenvalues --- 0.33140 0.34188 0.34612 0.35587 0.35772 Eigenvalues --- 0.35965 0.36172 0.36429 0.42354 0.43572 Eigenvalues --- 0.46082 0.47734 0.48796 0.911451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.41978462D-04 EMin= 1.59180055D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02693763 RMS(Int)= 0.00036330 Iteration 2 RMS(Cart)= 0.00058580 RMS(Int)= 0.00006196 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00006196 Iteration 1 RMS(Cart)= 0.00000880 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00000726 Iteration 4 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000787 Iteration 5 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29446 -0.00060 0.00000 -0.00101 -0.00101 2.29345 R2 2.83917 -0.00013 0.00000 0.00009 0.00009 2.83926 R3 2.86141 0.00003 0.00000 -0.00028 -0.00028 2.86114 R4 2.64101 -0.00041 0.00000 -0.00107 -0.00107 2.63994 R5 2.64129 -0.00012 0.00000 -0.00092 -0.00091 2.64037 R6 2.62079 0.00006 0.00000 0.00021 0.00021 2.62100 R7 2.04258 0.00002 0.00000 0.00022 0.00022 2.04280 R8 2.62093 0.00023 0.00000 0.00049 0.00048 2.62142 R9 3.62565 -0.00005 0.00000 -0.00025 -0.00025 3.62540 R10 2.63215 0.00021 0.00000 0.00036 0.00036 2.63251 R11 2.04406 -0.00001 0.00000 -0.00003 -0.00003 2.04403 R12 2.62017 -0.00009 0.00000 0.00027 0.00027 2.62044 R13 2.04707 -0.00000 0.00000 -0.00002 -0.00002 2.04706 R14 2.04475 0.00008 0.00000 0.00014 0.00014 2.04489 R15 2.05594 -0.00002 0.00000 0.00007 0.00007 2.05600 R16 2.06721 -0.00024 0.00000 -0.00018 -0.00018 2.06703 R17 2.06451 0.00006 0.00000 -0.00035 -0.00035 2.06416 A1 2.09769 -0.00094 0.00000 -0.00182 -0.00211 2.09558 A2 2.11023 0.00099 0.00000 0.00529 0.00500 2.11523 A3 2.07330 0.00012 0.00000 -0.00085 -0.00114 2.07216 A4 2.12562 -0.00049 0.00000 -0.00206 -0.00215 2.12347 A5 2.07004 -0.00001 0.00000 0.00081 0.00072 2.07076 A6 2.08380 0.00061 0.00000 0.00315 0.00308 2.08688 A7 2.08609 -0.00036 0.00000 -0.00172 -0.00172 2.08436 A8 2.11000 0.00019 0.00000 0.00031 0.00031 2.11031 A9 2.08709 0.00017 0.00000 0.00140 0.00140 2.08848 A10 2.11847 0.00004 0.00000 0.00005 0.00004 2.11851 A11 2.08104 -0.00011 0.00000 -0.00015 -0.00015 2.08089 A12 2.08368 0.00006 0.00000 0.00011 0.00011 2.08379 A13 2.07549 0.00004 0.00000 0.00049 0.00048 2.07597 A14 2.10113 -0.00001 0.00000 -0.00015 -0.00015 2.10098 A15 2.10654 -0.00003 0.00000 -0.00031 -0.00031 2.10623 A16 2.10298 -0.00011 0.00000 -0.00015 -0.00015 2.10282 A17 2.08306 0.00009 0.00000 0.00014 0.00014 2.08321 A18 2.09711 0.00002 0.00000 0.00001 0.00001 2.09712 A19 2.09900 -0.00020 0.00000 -0.00152 -0.00152 2.09749 A20 2.07007 0.00027 0.00000 0.00216 0.00215 2.07222 A21 2.11411 -0.00007 0.00000 -0.00064 -0.00064 2.11347 A22 1.89996 0.00014 0.00000 0.00173 0.00173 1.90169 A23 1.92656 -0.00048 0.00000 -0.00076 -0.00076 1.92580 A24 1.94323 0.00037 0.00000 -0.00081 -0.00081 1.94241 A25 1.89770 0.00006 0.00000 -0.00142 -0.00142 1.89628 A26 1.92142 -0.00008 0.00000 0.00176 0.00176 1.92318 A27 1.87449 -0.00002 0.00000 -0.00055 -0.00055 1.87394 D1 -2.61800 -0.00366 0.00000 0.00000 0.00001 -2.61799 D2 0.43044 -0.00218 0.00000 0.02377 0.02377 0.45421 D3 0.45697 -0.00081 0.00000 0.04462 0.04455 0.50152 D4 -2.77778 0.00067 0.00000 0.06839 0.06831 -2.70947 D5 -0.17471 0.00147 0.00000 0.01034 0.01039 -0.16432 D6 1.90694 0.00134 0.00000 0.00921 0.00926 1.91620 D7 -2.29604 0.00124 0.00000 0.00750 0.00756 -2.28848 D8 3.03400 -0.00133 0.00000 -0.03433 -0.03439 2.99962 D9 -1.16753 -0.00146 0.00000 -0.03546 -0.03551 -1.20304 D10 0.91268 -0.00156 0.00000 -0.03717 -0.03722 0.87546 D11 3.06873 0.00061 0.00000 0.00877 0.00878 3.07750 D12 -0.06784 0.00075 0.00000 0.01195 0.01196 -0.05588 D13 0.02101 -0.00085 0.00000 -0.01505 -0.01508 0.00593 D14 -3.11555 -0.00071 0.00000 -0.01187 -0.01190 -3.12745 D15 -3.08768 -0.00058 0.00000 -0.01085 -0.01089 -3.09857 D16 0.05293 -0.00076 0.00000 -0.01364 -0.01368 0.03925 D17 -0.03696 0.00080 0.00000 0.01205 0.01208 -0.02488 D18 3.10364 0.00062 0.00000 0.00927 0.00930 3.11294 D19 0.00416 0.00038 0.00000 0.00846 0.00845 0.01261 D20 -3.13457 0.00027 0.00000 0.00636 0.00636 -3.12822 D21 3.14078 0.00023 0.00000 0.00532 0.00531 -3.13709 D22 0.00206 0.00012 0.00000 0.00322 0.00321 0.00527 D23 -0.01346 0.00016 0.00000 0.00142 0.00142 -0.01204 D24 3.13527 -0.00009 0.00000 -0.00239 -0.00239 3.13289 D25 3.12526 0.00027 0.00000 0.00352 0.00352 3.12878 D26 -0.00919 0.00002 0.00000 -0.00028 -0.00028 -0.00947 D27 -0.00262 -0.00022 0.00000 -0.00457 -0.00457 -0.00719 D28 -3.13532 -0.00026 0.00000 -0.00498 -0.00498 -3.14031 D29 3.13181 0.00004 0.00000 -0.00075 -0.00075 3.13105 D30 -0.00090 -0.00001 0.00000 -0.00117 -0.00117 -0.00207 D31 0.02788 -0.00028 0.00000 -0.00225 -0.00225 0.02563 D32 -3.11270 -0.00010 0.00000 0.00061 0.00060 -3.11210 D33 -3.12268 -0.00024 0.00000 -0.00183 -0.00183 -3.12450 D34 0.01993 -0.00005 0.00000 0.00102 0.00102 0.02095 Item Value Threshold Converged? Maximum Force 0.001294 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.073543 0.001800 NO RMS Displacement 0.026949 0.001200 NO Predicted change in Energy=-1.229666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.215024 -0.572337 3.027770 2 6 0 -0.403322 -0.184813 2.212973 3 6 0 1.059602 -0.171947 2.555190 4 6 0 1.935092 0.762852 1.997282 5 6 0 3.261116 0.781695 2.403479 6 6 0 3.741737 -0.118864 3.342789 7 6 0 2.864409 -1.049239 3.895347 8 6 0 1.530161 -1.068364 3.518130 9 1 0 0.834246 -1.768838 3.960848 10 1 0 3.232298 -1.754853 4.630335 11 1 0 4.780928 -0.094809 3.641926 12 35 0 4.453242 2.082271 1.649892 13 1 0 1.591197 1.474972 1.260271 14 6 0 -0.836934 0.319435 0.852805 15 1 0 -1.895405 0.106877 0.717975 16 1 0 -0.685473 1.400410 0.782044 17 1 0 -0.254467 -0.144447 0.053631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213643 0.000000 3 C 2.357449 1.502473 0.000000 4 C 3.573215 2.532345 1.396995 0.000000 5 C 4.717941 3.794540 2.403979 1.386971 0.000000 6 C 4.987419 4.296783 2.795886 2.419045 1.387194 7 C 4.197845 3.775670 2.413087 2.783874 2.394862 8 C 2.832408 2.494485 1.397226 2.414601 2.767917 9 H 2.549854 2.663790 2.139327 3.387759 3.849716 10 H 4.872908 4.639655 3.395943 3.867112 3.375470 11 H 6.046210 5.378332 3.877527 3.396943 2.147520 12 Br 6.408957 5.389151 4.173471 2.864022 1.918478 13 H 3.897487 2.764170 2.161424 1.081002 2.139202 14 C 2.380900 1.514048 2.595461 3.031596 4.405937 15 H 2.501880 2.132232 3.490726 4.091411 5.466810 16 H 3.035695 2.154089 2.943067 2.958149 4.311313 17 H 3.154563 2.164843 2.825833 3.065149 4.328839 6 7 8 9 10 6 C 0.000000 7 C 1.393062 0.000000 8 C 2.413164 1.386678 0.000000 9 H 3.399694 2.154919 1.082110 0.000000 10 H 2.143307 1.083255 2.146052 2.489792 0.000000 11 H 1.081656 2.155969 3.395676 4.298882 2.476076 12 Br 2.866555 4.168071 4.686279 5.767902 5.009718 13 H 3.391463 3.864756 3.401501 4.288170 4.947961 14 C 5.230330 4.982998 3.825321 4.100446 5.927145 15 H 6.222377 5.838504 4.577834 4.635248 6.713117 16 H 5.335334 5.319314 4.300005 4.739037 6.333558 17 H 5.175795 5.030389 4.005156 4.369243 5.974710 11 12 13 14 15 11 H 0.000000 12 Br 2.969050 0.000000 13 H 4.279122 2.951596 0.000000 14 C 6.285791 5.632841 2.719763 0.000000 15 H 7.291337 6.713864 3.784464 1.087990 0.000000 16 H 6.347924 5.255900 2.327549 1.093826 1.772363 17 H 6.183327 5.446911 2.735868 1.092306 1.788070 16 17 16 H 0.000000 17 H 1.761515 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9323506 0.4749232 0.3872732 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2758725082 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.41D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.005778 0.036162 0.014507 Rot= 0.999999 -0.001238 -0.000379 0.001088 Ang= -0.19 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 Symmetry not 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) = -2958.54819860 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000370092 -0.002930777 -0.001093250 2 6 -0.000338065 0.003256673 0.000524206 3 6 -0.000592089 0.001404065 0.002738723 4 6 0.000476932 -0.001710511 -0.002122470 5 6 0.000018331 -0.000018666 0.000016025 6 6 -0.000007240 -0.000020361 0.000023863 7 6 0.000048339 0.000012781 -0.000016123 8 6 -0.000059321 0.000000073 -0.000061035 9 1 0.000010133 -0.000001368 0.000015053 10 1 -0.000015174 0.000001575 0.000009273 11 1 0.000000542 0.000004709 -0.000012286 12 35 0.000000707 0.000012918 -0.000010550 13 1 -0.000002677 -0.000001494 -0.000002903 14 6 -0.000010297 -0.000046474 -0.000007070 15 1 0.000015935 -0.000011061 0.000023560 16 1 0.000060900 0.000016597 -0.000016865 17 1 0.000022954 0.000031320 -0.000008152 ------------------------------------------------------------------- Cartesian Forces: Max 0.003256673 RMS 0.000867943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002658013 RMS 0.000461672 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.22D-04 DEPred=-1.23D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 9.0571D-01 3.3838D-01 Trust test= 9.96D-01 RLast= 1.13D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.01351 0.01737 0.01936 0.02087 Eigenvalues --- 0.02249 0.02359 0.02573 0.02641 0.02917 Eigenvalues --- 0.03036 0.06055 0.06355 0.12123 0.12606 Eigenvalues --- 0.13045 0.13841 0.14305 0.15158 0.15593 Eigenvalues --- 0.16797 0.19665 0.20017 0.21620 0.22094 Eigenvalues --- 0.22983 0.24682 0.25242 0.31167 0.32490 Eigenvalues --- 0.33154 0.34193 0.34614 0.35587 0.35772 Eigenvalues --- 0.35965 0.36171 0.36431 0.42339 0.43574 Eigenvalues --- 0.46087 0.47738 0.48797 0.911281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.98611442D-07 EMin= 1.59874015D-03 Quartic linear search produced a step of 0.01065. Iteration 1 RMS(Cart)= 0.00156965 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29345 -0.00005 -0.00001 -0.00007 -0.00008 2.29337 R2 2.83926 0.00001 0.00000 0.00018 0.00018 2.83944 R3 2.86114 -0.00002 -0.00000 -0.00011 -0.00011 2.86102 R4 2.63994 -0.00001 -0.00001 0.00000 -0.00001 2.63993 R5 2.64037 -0.00005 -0.00001 -0.00011 -0.00012 2.64025 R6 2.62100 0.00002 0.00000 0.00004 0.00005 2.62104 R7 2.04280 0.00000 0.00000 -0.00001 -0.00001 2.04279 R8 2.62142 0.00002 0.00001 -0.00002 -0.00001 2.62141 R9 3.62540 0.00001 -0.00000 0.00004 0.00004 3.62544 R10 2.63251 0.00000 0.00000 -0.00004 -0.00004 2.63247 R11 2.04403 -0.00000 -0.00000 -0.00000 -0.00000 2.04403 R12 2.62044 0.00003 0.00000 0.00009 0.00010 2.62054 R13 2.04706 0.00000 -0.00000 -0.00000 -0.00000 2.04705 R14 2.04489 0.00000 0.00000 -0.00001 -0.00001 2.04488 R15 2.05600 -0.00002 0.00000 -0.00003 -0.00003 2.05597 R16 2.06703 0.00003 -0.00000 0.00001 0.00001 2.06704 R17 2.06416 0.00000 -0.00000 0.00006 0.00006 2.06422 A1 2.09558 -0.00004 -0.00002 -0.00012 -0.00014 2.09544 A2 2.11523 0.00017 0.00005 0.00051 0.00056 2.11578 A3 2.07216 -0.00010 -0.00001 -0.00039 -0.00040 2.07176 A4 2.12347 -0.00003 -0.00002 -0.00002 -0.00005 2.12342 A5 2.07076 0.00001 0.00001 -0.00000 0.00001 2.07077 A6 2.08688 0.00007 0.00003 0.00006 0.00009 2.08698 A7 2.08436 -0.00004 -0.00002 -0.00003 -0.00005 2.08431 A8 2.11031 0.00002 0.00000 -0.00001 -0.00000 2.11031 A9 2.08848 0.00002 0.00001 0.00004 0.00005 2.08853 A10 2.11851 -0.00000 0.00000 0.00001 0.00001 2.11851 A11 2.08089 -0.00002 -0.00000 -0.00006 -0.00006 2.08082 A12 2.08379 0.00002 0.00000 0.00006 0.00006 2.08385 A13 2.07597 0.00001 0.00001 -0.00002 -0.00001 2.07595 A14 2.10098 -0.00001 -0.00000 -0.00006 -0.00006 2.10092 A15 2.10623 0.00001 -0.00000 0.00008 0.00007 2.10631 A16 2.10282 0.00000 -0.00000 0.00004 0.00004 2.10286 A17 2.08321 0.00001 0.00000 0.00006 0.00006 2.08326 A18 2.09712 -0.00002 0.00000 -0.00010 -0.00010 2.09703 A19 2.09749 -0.00004 -0.00002 -0.00005 -0.00007 2.09742 A20 2.07222 0.00003 0.00002 0.00016 0.00018 2.07241 A21 2.11347 0.00000 -0.00001 -0.00011 -0.00012 2.11335 A22 1.90169 -0.00002 0.00002 0.00013 0.00015 1.90184 A23 1.92580 -0.00001 -0.00001 0.00021 0.00020 1.92600 A24 1.94241 0.00001 -0.00001 -0.00041 -0.00041 1.94200 A25 1.89628 0.00004 -0.00002 0.00050 0.00048 1.89676 A26 1.92318 0.00002 0.00002 0.00002 0.00004 1.92322 A27 1.87394 -0.00004 -0.00001 -0.00044 -0.00044 1.87350 D1 -2.61799 -0.00266 0.00000 0.00000 -0.00000 -2.61799 D2 0.45421 -0.00168 0.00025 0.00061 0.00087 0.45507 D3 0.50152 -0.00142 0.00047 0.00011 0.00058 0.50209 D4 -2.70947 -0.00044 0.00073 0.00072 0.00145 -2.70803 D5 -0.16432 0.00063 0.00011 0.00360 0.00371 -0.16061 D6 1.91620 0.00065 0.00010 0.00441 0.00451 1.92071 D7 -2.28848 0.00061 0.00008 0.00374 0.00383 -2.28466 D8 2.99962 -0.00062 -0.00037 0.00350 0.00313 3.00275 D9 -1.20304 -0.00059 -0.00038 0.00431 0.00394 -1.19911 D10 0.87546 -0.00064 -0.00040 0.00365 0.00325 0.87871 D11 3.07750 0.00054 0.00009 0.00070 0.00079 3.07830 D12 -0.05588 0.00059 0.00013 0.00048 0.00061 -0.05527 D13 0.00593 -0.00045 -0.00016 0.00008 -0.00008 0.00585 D14 -3.12745 -0.00040 -0.00013 -0.00014 -0.00026 -3.12771 D15 -3.09857 -0.00050 -0.00012 -0.00054 -0.00066 -3.09923 D16 0.03925 -0.00057 -0.00015 -0.00069 -0.00083 0.03842 D17 -0.02488 0.00045 0.00013 0.00006 0.00018 -0.02470 D18 3.11294 0.00038 0.00010 -0.00009 0.00001 3.11295 D19 0.01261 0.00018 0.00009 -0.00012 -0.00003 0.01258 D20 -3.12822 0.00012 0.00007 -0.00014 -0.00008 -3.12829 D21 -3.13709 0.00013 0.00006 0.00009 0.00015 -3.13694 D22 0.00527 0.00007 0.00003 0.00007 0.00011 0.00537 D23 -0.01204 0.00009 0.00002 0.00003 0.00004 -0.01200 D24 3.13289 -0.00003 -0.00003 0.00002 -0.00001 3.13288 D25 3.12878 0.00015 0.00004 0.00005 0.00008 3.12887 D26 -0.00947 0.00003 -0.00000 0.00004 0.00003 -0.00944 D27 -0.00719 -0.00009 -0.00005 0.00011 0.00006 -0.00713 D28 -3.14031 -0.00015 -0.00005 0.00026 0.00021 -3.14010 D29 3.13105 0.00003 -0.00001 0.00012 0.00011 3.13117 D30 -0.00207 -0.00002 -0.00001 0.00027 0.00026 -0.00181 D31 0.02563 -0.00018 -0.00002 -0.00015 -0.00018 0.02545 D32 -3.11210 -0.00011 0.00001 -0.00000 0.00000 -3.11210 D33 -3.12450 -0.00013 -0.00002 -0.00031 -0.00033 -3.12483 D34 0.02095 -0.00006 0.00001 -0.00016 -0.00015 0.02080 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.007820 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-2.186381D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.215293 -0.572365 3.028044 2 6 0 -0.403700 -0.184601 2.213316 3 6 0 1.059255 -0.171389 2.555808 4 6 0 1.934560 0.763664 1.998045 5 6 0 3.260752 0.782196 2.403787 6 6 0 3.741639 -0.118862 3.342475 7 6 0 2.864447 -1.049456 3.894830 8 6 0 1.530035 -1.068395 3.517997 9 1 0 0.834344 -1.769113 3.960669 10 1 0 3.232428 -1.755364 4.629486 11 1 0 4.780951 -0.094992 3.641205 12 35 0 4.452658 2.083062 1.650294 13 1 0 1.590443 1.476063 1.261415 14 6 0 -0.836525 0.318970 0.852713 15 1 0 -1.895644 0.109317 0.718550 16 1 0 -0.681334 1.399285 0.779876 17 1 0 -0.255609 -0.148020 0.054177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213601 0.000000 3 C 2.357404 1.502568 0.000000 4 C 3.573156 2.532392 1.396991 0.000000 5 C 4.717999 3.794626 2.403961 1.386995 0.000000 6 C 4.987555 4.296877 2.795852 2.419065 1.387188 7 C 4.198000 3.775744 2.413027 2.783861 2.394831 8 C 2.832477 2.494516 1.397161 2.414608 2.767947 9 H 2.550100 2.663958 2.139379 3.387821 3.849743 10 H 4.873020 4.639677 3.395851 3.867098 3.375463 11 H 6.046386 5.378429 3.877492 3.396940 2.147478 12 Br 6.408990 5.389202 4.173450 2.864011 1.918500 13 H 3.897331 2.764150 2.161415 1.080997 2.139253 14 C 2.381178 1.513989 2.595181 3.031246 4.405462 15 H 2.502265 2.132279 3.490808 4.090935 5.466372 16 H 3.037560 2.154188 2.941190 2.954802 4.307892 17 H 3.153561 2.164520 2.826229 3.067023 4.330216 6 7 8 9 10 6 C 0.000000 7 C 1.393042 0.000000 8 C 2.413216 1.386729 0.000000 9 H 3.399685 2.154892 1.082105 0.000000 10 H 2.143323 1.083253 2.146038 2.489641 0.000000 11 H 1.081655 2.155995 3.395754 4.298889 2.476179 12 Br 2.866617 4.168096 4.686333 5.767953 5.009797 13 H 3.391496 3.864739 3.401482 4.288220 4.947944 14 C 5.229742 4.982395 3.824804 4.100157 5.926488 15 H 6.222219 5.838662 4.578120 4.636019 6.713389 16 H 5.332389 5.317126 4.298476 4.738509 6.331575 17 H 5.176074 5.029706 4.004205 4.367679 5.973559 11 12 13 14 15 11 H 0.000000 12 Br 2.969077 0.000000 13 H 4.279130 2.951601 0.000000 14 C 6.285148 5.632372 2.719573 0.000000 15 H 7.291130 6.713029 3.783583 1.087974 0.000000 16 H 6.344811 5.251957 2.323520 1.093832 1.772661 17 H 6.183568 5.449137 2.739156 1.092338 1.788108 16 17 16 H 0.000000 17 H 1.761259 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9324136 0.4749304 0.3872934 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2814602271 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.41D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000500 0.000778 0.000301 Rot= 1.000000 -0.000084 -0.000012 -0.000066 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) = -2958.54819887 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000298731 -0.002915574 -0.001108967 2 6 -0.000198591 0.003241804 0.000543738 3 6 -0.000639836 0.001397563 0.002660065 4 6 0.000515427 -0.001722311 -0.002100574 5 6 -0.000009426 -0.000000632 -0.000003999 6 6 0.000002032 -0.000013683 0.000017784 7 6 0.000012138 0.000007233 -0.000004108 8 6 0.000003467 0.000009171 -0.000006335 9 1 -0.000000306 -0.000001236 0.000003073 10 1 -0.000004885 -0.000003677 0.000001963 11 1 -0.000000766 0.000000766 -0.000004950 12 35 0.000000519 0.000006513 -0.000003673 13 1 0.000007776 0.000001645 0.000004998 14 6 -0.000023065 -0.000024261 -0.000003466 15 1 0.000008572 -0.000000130 0.000012069 16 1 0.000018644 0.000004231 -0.000008001 17 1 0.000009570 0.000012580 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.003241804 RMS 0.000860348 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002645018 RMS 0.000458821 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.70D-07 DEPred=-2.19D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 9.58D-03 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00124 0.01366 0.01738 0.01935 0.02098 Eigenvalues --- 0.02273 0.02362 0.02572 0.02645 0.02917 Eigenvalues --- 0.03039 0.05662 0.06357 0.12145 0.12570 Eigenvalues --- 0.13065 0.13811 0.14221 0.15119 0.15607 Eigenvalues --- 0.16776 0.19410 0.20432 0.21316 0.22238 Eigenvalues --- 0.22957 0.24131 0.25693 0.31207 0.32539 Eigenvalues --- 0.33652 0.34226 0.34679 0.35564 0.35766 Eigenvalues --- 0.35788 0.36177 0.36653 0.42881 0.43492 Eigenvalues --- 0.46113 0.47844 0.48776 0.910341000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.46511933D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56344 -0.56344 Iteration 1 RMS(Cart)= 0.00085541 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29337 -0.00001 -0.00005 0.00002 -0.00003 2.29334 R2 2.83944 0.00001 0.00010 -0.00001 0.00010 2.83954 R3 2.86102 -0.00001 -0.00006 0.00001 -0.00006 2.86097 R4 2.63993 -0.00000 -0.00000 0.00002 0.00001 2.63994 R5 2.64025 -0.00001 -0.00007 0.00005 -0.00002 2.64024 R6 2.62104 -0.00000 0.00003 -0.00002 0.00001 2.62105 R7 2.04279 -0.00000 -0.00001 -0.00001 -0.00002 2.04277 R8 2.62141 0.00003 -0.00001 0.00003 0.00002 2.62143 R9 3.62544 0.00001 0.00002 0.00001 0.00003 3.62547 R10 2.63247 0.00000 -0.00002 -0.00002 -0.00004 2.63243 R11 2.04403 -0.00000 -0.00000 -0.00000 -0.00000 2.04403 R12 2.62054 0.00000 0.00005 -0.00003 0.00002 2.62056 R13 2.04705 0.00000 -0.00000 0.00001 0.00000 2.04706 R14 2.04488 0.00000 -0.00000 0.00001 0.00001 2.04489 R15 2.05597 -0.00001 -0.00002 -0.00002 -0.00004 2.05594 R16 2.06704 0.00001 0.00001 -0.00000 0.00000 2.06705 R17 2.06422 -0.00000 0.00003 -0.00000 0.00003 2.06425 A1 2.09544 -0.00001 -0.00008 0.00009 0.00001 2.09545 A2 2.11578 0.00005 0.00031 -0.00018 0.00014 2.11592 A3 2.07176 -0.00001 -0.00023 0.00009 -0.00014 2.07162 A4 2.12342 0.00003 -0.00003 0.00020 0.00017 2.12360 A5 2.07077 -0.00002 0.00000 -0.00012 -0.00012 2.07065 A6 2.08698 0.00005 0.00005 -0.00010 -0.00004 2.08693 A7 2.08431 -0.00003 -0.00003 0.00002 -0.00001 2.08430 A8 2.11031 0.00002 -0.00000 0.00008 0.00007 2.11038 A9 2.08853 0.00001 0.00003 -0.00010 -0.00007 2.08847 A10 2.11851 0.00000 0.00000 0.00004 0.00004 2.11855 A11 2.08082 -0.00001 -0.00004 -0.00002 -0.00005 2.08077 A12 2.08385 0.00001 0.00003 -0.00002 0.00001 2.08386 A13 2.07595 0.00001 -0.00001 -0.00002 -0.00003 2.07592 A14 2.10092 -0.00001 -0.00003 0.00001 -0.00003 2.10090 A15 2.10631 0.00000 0.00004 0.00002 0.00006 2.10636 A16 2.10286 -0.00000 0.00002 -0.00003 -0.00001 2.10285 A17 2.08326 0.00001 0.00003 0.00004 0.00007 2.08333 A18 2.09703 -0.00001 -0.00005 -0.00001 -0.00006 2.09697 A19 2.09742 -0.00002 -0.00004 0.00009 0.00005 2.09747 A20 2.07241 0.00001 0.00010 -0.00010 0.00001 2.07241 A21 2.11335 0.00001 -0.00007 0.00001 -0.00006 2.11329 A22 1.90184 -0.00001 0.00008 -0.00004 0.00005 1.90189 A23 1.92600 -0.00000 0.00011 0.00006 0.00017 1.92618 A24 1.94200 0.00000 -0.00023 -0.00003 -0.00027 1.94173 A25 1.89676 0.00001 0.00027 -0.00003 0.00024 1.89700 A26 1.92322 0.00001 0.00002 0.00007 0.00009 1.92332 A27 1.87350 -0.00001 -0.00025 -0.00002 -0.00027 1.87323 D1 -2.61799 -0.00265 -0.00000 0.00000 -0.00000 -2.61799 D2 0.45507 -0.00168 0.00049 -0.00032 0.00016 0.45524 D3 0.50209 -0.00142 0.00033 0.00005 0.00038 0.50247 D4 -2.70803 -0.00045 0.00081 -0.00027 0.00055 -2.70748 D5 -0.16061 0.00062 0.00209 0.00013 0.00222 -0.15840 D6 1.92071 0.00063 0.00254 0.00010 0.00264 1.92336 D7 -2.28466 0.00062 0.00216 0.00009 0.00224 -2.28241 D8 3.00275 -0.00062 0.00176 0.00007 0.00183 3.00458 D9 -1.19911 -0.00061 0.00222 0.00004 0.00226 -1.19685 D10 0.87871 -0.00063 0.00183 0.00003 0.00186 0.88056 D11 3.07830 0.00052 0.00045 -0.00027 0.00017 3.07847 D12 -0.05527 0.00058 0.00034 -0.00010 0.00024 -0.05503 D13 0.00585 -0.00045 -0.00004 0.00005 0.00001 0.00586 D14 -3.12771 -0.00039 -0.00015 0.00022 0.00007 -3.12764 D15 -3.09923 -0.00050 -0.00037 0.00018 -0.00019 -3.09942 D16 0.03842 -0.00056 -0.00047 0.00029 -0.00018 0.03823 D17 -0.02470 0.00045 0.00010 -0.00012 -0.00002 -0.02472 D18 3.11295 0.00038 0.00001 -0.00002 -0.00001 3.11294 D19 0.01258 0.00018 -0.00002 0.00004 0.00002 0.01259 D20 -3.12829 0.00012 -0.00004 0.00008 0.00004 -3.12825 D21 -3.13694 0.00012 0.00008 -0.00013 -0.00005 -3.13699 D22 0.00537 0.00006 0.00006 -0.00008 -0.00002 0.00535 D23 -0.01200 0.00009 0.00002 -0.00006 -0.00003 -0.01203 D24 3.13288 -0.00003 -0.00000 -0.00006 -0.00007 3.13281 D25 3.12887 0.00015 0.00005 -0.00010 -0.00006 3.12881 D26 -0.00944 0.00003 0.00002 -0.00011 -0.00009 -0.00953 D27 -0.00713 -0.00009 0.00003 -0.00001 0.00002 -0.00711 D28 -3.14010 -0.00015 0.00012 -0.00009 0.00003 -3.14007 D29 3.13117 0.00003 0.00006 -0.00001 0.00006 3.13122 D30 -0.00181 -0.00003 0.00015 -0.00008 0.00007 -0.00174 D31 0.02545 -0.00018 -0.00010 0.00010 0.00001 0.02546 D32 -3.11210 -0.00011 0.00000 -0.00000 -0.00000 -3.11210 D33 -3.12483 -0.00012 -0.00018 0.00018 -0.00000 -3.12483 D34 0.02080 -0.00006 -0.00008 0.00007 -0.00001 0.02079 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003829 0.001800 NO RMS Displacement 0.000855 0.001200 YES Predicted change in Energy=-4.951525D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.215331 -0.572512 3.028136 2 6 0 -0.403841 -0.184527 2.213433 3 6 0 1.059174 -0.171098 2.555880 4 6 0 1.934484 0.764071 1.998303 5 6 0 3.260697 0.782455 2.403996 6 6 0 3.741649 -0.118852 3.342429 7 6 0 2.864462 -1.049531 3.894601 8 6 0 1.530022 -1.068317 3.517822 9 1 0 0.834365 -1.769139 3.960395 10 1 0 3.232384 -1.755655 4.629085 11 1 0 4.780998 -0.095080 3.641031 12 35 0 4.452537 2.083559 1.650766 13 1 0 1.590415 1.476727 1.261910 14 6 0 -0.836555 0.318677 0.852692 15 1 0 -1.896060 0.110654 0.719199 16 1 0 -0.679327 1.398614 0.778607 17 1 0 -0.256667 -0.150047 0.054401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213585 0.000000 3 C 2.357441 1.502619 0.000000 4 C 3.573282 2.532564 1.396997 0.000000 5 C 4.718084 3.794761 2.403963 1.386999 0.000000 6 C 4.987608 4.296980 2.795901 2.419106 1.387201 7 C 4.197978 3.775760 2.413066 2.783875 2.394803 8 C 2.832416 2.494463 1.397152 2.414576 2.767888 9 H 2.549956 2.663836 2.139378 3.387804 3.849688 10 H 4.872887 4.639606 3.395856 3.867114 3.375474 11 H 6.046448 5.378530 3.877538 3.396960 2.147472 12 Br 6.409102 5.389361 4.173443 2.863987 1.918517 13 H 3.897582 2.764456 2.161458 1.080989 2.139209 14 C 2.381228 1.513959 2.595094 3.031411 4.405577 15 H 2.502259 2.132272 3.490872 4.090981 5.466443 16 H 3.038589 2.154288 2.940252 2.953356 4.306429 17 H 3.152874 2.164317 2.826531 3.068470 4.331513 6 7 8 9 10 6 C 0.000000 7 C 1.393023 0.000000 8 C 2.413202 1.386740 0.000000 9 H 3.399652 2.154869 1.082109 0.000000 10 H 2.143352 1.083256 2.146013 2.489543 0.000000 11 H 1.081653 2.156010 3.395764 4.298881 2.476280 12 Br 2.866653 4.168097 4.686290 5.767914 5.009862 13 H 3.391495 3.864743 3.401476 4.288249 4.947951 14 C 5.229739 4.982242 3.824573 4.099849 5.926234 15 H 6.222360 5.838817 4.578242 4.636183 6.713512 16 H 5.331127 5.316134 4.297706 4.738111 6.330646 17 H 5.176739 5.029678 4.003844 4.366760 5.973205 11 12 13 14 15 11 H 0.000000 12 Br 2.969092 0.000000 13 H 4.279090 2.951474 0.000000 14 C 6.285135 5.632603 2.720058 0.000000 15 H 7.291263 6.713036 3.783675 1.087955 0.000000 16 H 6.343480 5.250318 2.321941 1.093835 1.772797 17 H 6.184254 5.451052 2.741565 1.092355 1.788164 16 17 16 H 0.000000 17 H 1.761098 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9325407 0.4749046 0.3872871 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.2786970835 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.41D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000070 0.000586 0.000081 Rot= 1.000000 -0.000065 0.000011 -0.000039 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) = -2958.54819892 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000287042 -0.002906876 -0.001103480 2 6 -0.000152764 0.003239305 0.000525880 3 6 -0.000649103 0.001388659 0.002667316 4 6 0.000515341 -0.001722073 -0.002091489 5 6 -0.000008330 0.000000615 -0.000004521 6 6 0.000004184 -0.000000359 0.000002751 7 6 -0.000003233 0.000000306 -0.000000611 8 6 0.000009937 0.000000183 0.000005274 9 1 -0.000000782 0.000000878 -0.000000145 10 1 0.000000695 -0.000000663 -0.000000356 11 1 -0.000000445 -0.000000034 -0.000000338 12 35 0.000000321 0.000001458 -0.000000787 13 1 0.000001868 0.000000736 0.000000812 14 6 -0.000004621 -0.000002952 -0.000001722 15 1 0.000001155 0.000000195 0.000000802 16 1 0.000000439 -0.000000022 0.000000379 17 1 -0.000001702 0.000000644 0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.003239305 RMS 0.000858784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640698 RMS 0.000458020 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.25D-08 DEPred=-4.95D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.47D-03 DXMaxT set to 5.39D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00112 0.01344 0.01737 0.01927 0.02092 Eigenvalues --- 0.02265 0.02367 0.02569 0.02661 0.02918 Eigenvalues --- 0.03089 0.05691 0.06364 0.12179 0.12500 Eigenvalues --- 0.13064 0.13739 0.14284 0.15115 0.15625 Eigenvalues --- 0.16778 0.19588 0.20178 0.21418 0.22194 Eigenvalues --- 0.22952 0.24007 0.25929 0.31155 0.32487 Eigenvalues --- 0.33784 0.34318 0.34787 0.35573 0.35753 Eigenvalues --- 0.35776 0.36183 0.36746 0.42916 0.43695 Eigenvalues --- 0.46128 0.47895 0.48744 0.909231000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.74873653D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.16384 -0.16384 0.00000 Iteration 1 RMS(Cart)= 0.00013403 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29334 -0.00000 -0.00000 0.00000 -0.00000 2.29334 R2 2.83954 0.00000 0.00002 -0.00001 0.00000 2.83954 R3 2.86097 0.00000 -0.00001 0.00001 -0.00000 2.86097 R4 2.63994 -0.00001 0.00000 0.00001 0.00001 2.63995 R5 2.64024 -0.00001 -0.00000 0.00002 0.00001 2.64025 R6 2.62105 -0.00000 0.00000 -0.00001 -0.00001 2.62104 R7 2.04277 -0.00000 -0.00000 0.00000 -0.00000 2.04277 R8 2.62143 0.00002 0.00000 0.00000 0.00000 2.62143 R9 3.62547 0.00000 0.00001 0.00001 0.00001 3.62548 R10 2.63243 0.00001 -0.00001 0.00001 0.00000 2.63243 R11 2.04403 -0.00000 -0.00000 -0.00000 -0.00000 2.04403 R12 2.62056 -0.00000 0.00000 -0.00001 -0.00001 2.62055 R13 2.04706 0.00000 0.00000 0.00000 0.00000 2.04706 R14 2.04489 0.00000 0.00000 -0.00000 0.00000 2.04489 R15 2.05594 -0.00000 -0.00001 0.00000 -0.00001 2.05593 R16 2.06705 0.00000 0.00000 -0.00000 -0.00000 2.06705 R17 2.06425 -0.00000 0.00001 -0.00000 0.00000 2.06425 A1 2.09545 -0.00002 0.00000 -0.00002 -0.00002 2.09543 A2 2.11592 0.00003 0.00002 -0.00003 -0.00000 2.11592 A3 2.07162 0.00001 -0.00002 0.00004 0.00002 2.07164 A4 2.12360 0.00001 0.00003 0.00001 0.00004 2.12364 A5 2.07065 -0.00000 -0.00002 0.00001 -0.00001 2.07064 A6 2.08693 0.00005 -0.00001 -0.00002 -0.00003 2.08691 A7 2.08430 -0.00003 -0.00000 0.00001 0.00001 2.08431 A8 2.11038 0.00001 0.00001 0.00000 0.00001 2.11040 A9 2.08847 0.00001 -0.00001 -0.00001 -0.00002 2.08845 A10 2.11855 -0.00000 0.00001 0.00000 0.00001 2.11856 A11 2.08077 0.00000 -0.00001 -0.00000 -0.00001 2.08076 A12 2.08386 0.00000 0.00000 -0.00000 -0.00000 2.08386 A13 2.07592 0.00001 -0.00001 -0.00001 -0.00001 2.07591 A14 2.10090 -0.00000 -0.00000 0.00001 0.00001 2.10090 A15 2.10636 -0.00001 0.00001 -0.00000 0.00001 2.10637 A16 2.10285 -0.00000 -0.00000 0.00000 0.00000 2.10285 A17 2.08333 0.00000 0.00001 -0.00001 0.00001 2.08334 A18 2.09697 -0.00000 -0.00001 0.00000 -0.00001 2.09696 A19 2.09747 -0.00002 0.00001 0.00001 0.00002 2.09749 A20 2.07241 0.00001 0.00000 -0.00002 -0.00002 2.07239 A21 2.11329 0.00001 -0.00001 0.00001 0.00000 2.11329 A22 1.90189 -0.00000 0.00001 -0.00001 0.00000 1.90189 A23 1.92618 -0.00000 0.00003 -0.00001 0.00002 1.92619 A24 1.94173 0.00000 -0.00004 0.00003 -0.00002 1.94172 A25 1.89700 0.00000 0.00004 -0.00001 0.00002 1.89702 A26 1.92332 -0.00000 0.00002 -0.00002 -0.00000 1.92331 A27 1.87323 -0.00000 -0.00004 0.00002 -0.00002 1.87320 D1 -2.61799 -0.00264 -0.00000 0.00000 -0.00000 -2.61799 D2 0.45524 -0.00168 0.00003 -0.00003 -0.00001 0.45523 D3 0.50247 -0.00142 0.00006 -0.00007 -0.00000 0.50247 D4 -2.70748 -0.00046 0.00009 -0.00010 -0.00001 -2.70749 D5 -0.15840 0.00062 0.00036 -0.00001 0.00035 -0.15804 D6 1.92336 0.00062 0.00043 -0.00004 0.00039 1.92375 D7 -2.28241 0.00062 0.00037 -0.00000 0.00036 -2.28205 D8 3.00458 -0.00062 0.00030 0.00005 0.00035 3.00493 D9 -1.19685 -0.00062 0.00037 0.00002 0.00039 -1.19646 D10 0.88056 -0.00062 0.00030 0.00006 0.00037 0.88093 D11 3.07847 0.00052 0.00003 -0.00000 0.00003 3.07850 D12 -0.05503 0.00058 0.00004 -0.00001 0.00003 -0.05500 D13 0.00586 -0.00045 0.00000 0.00003 0.00003 0.00589 D14 -3.12764 -0.00039 0.00001 0.00002 0.00003 -3.12761 D15 -3.09942 -0.00049 -0.00003 0.00000 -0.00003 -3.09945 D16 0.03823 -0.00056 -0.00003 0.00001 -0.00002 0.03821 D17 -0.02472 0.00045 -0.00000 -0.00003 -0.00003 -0.02475 D18 3.11294 0.00038 -0.00000 -0.00002 -0.00002 3.11291 D19 0.01259 0.00018 0.00000 -0.00002 -0.00001 0.01258 D20 -3.12825 0.00012 0.00001 -0.00001 -0.00000 -3.12825 D21 -3.13699 0.00012 -0.00001 -0.00001 -0.00001 -3.13700 D22 0.00535 0.00006 -0.00000 0.00000 -0.00000 0.00535 D23 -0.01203 0.00009 -0.00001 0.00000 -0.00000 -0.01204 D24 3.13281 -0.00003 -0.00001 0.00000 -0.00001 3.13280 D25 3.12881 0.00015 -0.00001 -0.00001 -0.00002 3.12879 D26 -0.00953 0.00003 -0.00002 -0.00001 -0.00002 -0.00955 D27 -0.00711 -0.00009 0.00000 0.00000 0.00000 -0.00710 D28 -3.14007 -0.00015 0.00001 -0.00001 -0.00001 -3.14007 D29 3.13122 0.00003 0.00001 -0.00000 0.00001 3.13123 D30 -0.00174 -0.00003 0.00001 -0.00001 -0.00000 -0.00174 D31 0.02546 -0.00018 0.00000 0.00001 0.00002 0.02547 D32 -3.11210 -0.00011 -0.00000 0.00000 0.00000 -3.11210 D33 -3.12483 -0.00012 -0.00000 0.00003 0.00002 -3.12481 D34 0.02079 -0.00005 -0.00000 0.00002 0.00001 0.02080 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000530 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-9.169177D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2136 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5026 -DE/DX = 0.0 ! ! R3 R(2,14) 1.514 -DE/DX = 0.0 ! ! R4 R(3,4) 1.397 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3972 -DE/DX = 0.0 ! ! R6 R(4,5) 1.387 -DE/DX = 0.0 ! ! R7 R(4,13) 1.081 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9185 -DE/DX = 0.0 ! ! R10 R(6,7) 1.393 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3867 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0938 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0924 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0603 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.2333 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.6951 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.6732 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.6393 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5725 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.4219 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9161 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.6604 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3841 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2194 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3965 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9414 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3726 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6857 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4845 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3663 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1474 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1764 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.7404 -DE/DX = 0.0 ! ! A21 A(7,8,9) 121.0829 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.97 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.3617 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.2532 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.69 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1979 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.3279 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -150.0 -DE/DX = -0.0026 ! ! D2 D(1,2,3,8) 26.0832 -DE/DX = -0.0017 ! ! D3 D(14,2,3,4) 28.7896 -DE/DX = -0.0014 ! ! D4 D(14,2,3,8) -155.1272 -DE/DX = -0.0005 ! ! D5 D(1,2,14,15) -9.0754 -DE/DX = 0.0006 ! ! D6 D(1,2,14,16) 110.2001 -DE/DX = 0.0006 ! ! D7 D(1,2,14,17) -130.7726 -DE/DX = 0.0006 ! ! D8 D(3,2,14,15) 172.1498 -DE/DX = -0.0006 ! ! D9 D(3,2,14,16) -68.5746 -DE/DX = -0.0006 ! ! D10 D(3,2,14,17) 50.4526 -DE/DX = -0.0006 ! ! D11 D(2,3,4,5) 176.3833 -DE/DX = 0.0005 ! ! D12 D(2,3,4,13) -3.153 -DE/DX = 0.0006 ! ! D13 D(8,3,4,5) 0.3358 -DE/DX = -0.0004 ! ! D14 D(8,3,4,13) -179.2005 -DE/DX = -0.0004 ! ! D15 D(2,3,8,7) -177.5837 -DE/DX = -0.0005 ! ! D16 D(2,3,8,9) 2.1906 -DE/DX = -0.0006 ! ! D17 D(4,3,8,7) -1.4163 -DE/DX = 0.0004 ! ! D18 D(4,3,8,9) 178.3581 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) 0.7215 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.2356 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.7362 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 0.3066 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.6894 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4969 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.2676 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.546 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4072 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.9126 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.4059 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0995 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.4586 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -178.3104 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.0398 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 1.1912 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01379000 RMS(Int)= 0.00898242 Iteration 2 RMS(Cart)= 0.00018537 RMS(Int)= 0.00898098 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00898098 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898098 Iteration 1 RMS(Cart)= 0.00790275 RMS(Int)= 0.00515099 Iteration 2 RMS(Cart)= 0.00453004 RMS(Int)= 0.00574610 Iteration 3 RMS(Cart)= 0.00259626 RMS(Int)= 0.00652629 Iteration 4 RMS(Cart)= 0.00148787 RMS(Int)= 0.00707152 Iteration 5 RMS(Cart)= 0.00085266 RMS(Int)= 0.00740868 Iteration 6 RMS(Cart)= 0.00048863 RMS(Int)= 0.00760884 Iteration 7 RMS(Cart)= 0.00028001 RMS(Int)= 0.00772563 Iteration 8 RMS(Cart)= 0.00016046 RMS(Int)= 0.00779321 Iteration 9 RMS(Cart)= 0.00009196 RMS(Int)= 0.00783215 Iteration 10 RMS(Cart)= 0.00005270 RMS(Int)= 0.00785453 Iteration 11 RMS(Cart)= 0.00003020 RMS(Int)= 0.00786738 Iteration 12 RMS(Cart)= 0.00001731 RMS(Int)= 0.00787475 Iteration 13 RMS(Cart)= 0.00000992 RMS(Int)= 0.00787897 Iteration 14 RMS(Cart)= 0.00000568 RMS(Int)= 0.00788139 Iteration 15 RMS(Cart)= 0.00000326 RMS(Int)= 0.00788278 Iteration 16 RMS(Cart)= 0.00000187 RMS(Int)= 0.00788358 Iteration 17 RMS(Cart)= 0.00000107 RMS(Int)= 0.00788403 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00788429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.216291 -0.489765 3.059155 2 6 0 -0.402611 -0.180090 2.213313 3 6 0 1.063834 -0.180430 2.541098 4 6 0 1.935702 0.771180 2.005476 5 6 0 3.260569 0.791137 2.415366 6 6 0 3.743443 -0.119236 3.343499 7 6 0 2.868165 -1.058063 3.883971 8 6 0 1.535042 -1.078522 3.502568 9 1 0 0.840308 -1.783626 3.939761 10 1 0 3.235908 -1.768153 4.614713 11 1 0 4.781493 -0.093374 3.646412 12 35 0 4.446883 2.110359 1.685216 13 1 0 1.589844 1.494664 1.280555 14 6 0 -0.840891 0.299531 0.845833 15 1 0 -1.909628 0.127329 0.736482 16 1 0 -0.645366 1.370379 0.737354 17 1 0 -0.293000 -0.213321 0.051917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213846 0.000000 3 C 2.358610 1.502633 0.000000 4 C 3.554614 2.532947 1.397356 0.000000 5 C 4.700792 3.795128 2.405284 1.386968 0.000000 6 C 4.981677 4.297766 2.797837 2.418899 1.386859 7 C 4.205480 3.776230 2.414365 2.782869 2.393809 8 C 2.848348 2.494766 1.397509 2.413133 2.766780 9 H 2.584404 2.663982 2.139266 3.386500 3.848486 10 H 4.886319 4.639773 3.396859 3.866118 3.374567 11 H 6.039488 5.379241 3.879470 3.396859 2.147335 12 Br 6.381214 5.389123 4.174358 2.863913 1.918543 13 H 3.869854 2.764908 2.161387 1.080998 2.138706 14 C 2.379644 1.513977 2.594661 3.045766 4.418945 15 H 2.501266 2.132284 3.491823 4.100177 5.476333 16 H 3.029332 2.154377 2.929141 2.937530 4.290404 17 H 3.157906 2.164429 2.835155 3.122939 4.384367 6 7 8 9 10 6 C 0.000000 7 C 1.392702 0.000000 8 C 2.412999 1.386760 0.000000 9 H 3.399105 2.154474 1.082112 0.000000 10 H 2.143013 1.083258 2.146020 2.488916 0.000000 11 H 1.081653 2.155895 3.395681 4.298366 2.476151 12 Br 2.866326 4.167226 4.685141 5.766583 5.009118 13 H 3.390928 3.863715 3.400240 4.287233 4.946929 14 C 5.237348 4.983015 3.821299 4.091255 5.924531 15 H 6.230131 5.842871 4.579417 4.634101 6.716403 16 H 5.317197 5.305038 4.289255 4.733961 6.320489 17 H 5.209245 5.038967 3.999663 4.343452 5.974094 11 12 13 14 15 11 H 0.000000 12 Br 2.968955 0.000000 13 H 4.278524 2.950509 0.000000 14 C 6.293554 5.651921 2.743319 0.000000 15 H 7.299829 6.725900 3.796304 1.088030 0.000000 16 H 6.328980 5.232305 2.303623 1.093944 1.773001 17 H 6.219748 5.525726 2.823450 1.092477 1.788339 16 17 16 H 0.000000 17 H 1.761276 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213749 0.4749962 0.3882255 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1947722171 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.42D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.003622 0.052584 0.010137 Rot= 0.999993 -0.003584 0.000590 -0.000470 Ang= -0.42 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) = -2958.54736729 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001325465 -0.005296002 -0.001614234 2 6 -0.001360405 0.009108474 0.001327896 3 6 -0.000072082 0.001232663 0.005098540 4 6 -0.000016697 -0.002378085 -0.003514611 5 6 -0.000064188 0.000092206 0.000109936 6 6 0.000131854 0.000119599 0.000146756 7 6 -0.000134058 -0.000177277 0.000118584 8 6 -0.000151525 -0.000632342 -0.000885791 9 1 0.000087052 -0.000140414 0.000120932 10 1 -0.000034295 -0.000003125 0.000012838 11 1 -0.000002048 -0.000042495 -0.000032864 12 35 -0.000069976 -0.000005680 0.000012558 13 1 0.000024821 -0.000067704 -0.000144898 14 6 0.000254388 -0.001792919 -0.000759618 15 1 0.000013301 0.000036292 -0.000080403 16 1 0.000073800 -0.000222106 0.000270643 17 1 -0.000005405 0.000168917 -0.000186263 ------------------------------------------------------------------- Cartesian Forces: Max 0.009108474 RMS 0.001825732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004136323 RMS 0.000793269 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00112 0.01349 0.01738 0.01927 0.02091 Eigenvalues --- 0.02265 0.02367 0.02570 0.02662 0.02919 Eigenvalues --- 0.03101 0.05692 0.06364 0.12179 0.12500 Eigenvalues --- 0.13063 0.13739 0.14282 0.15113 0.15625 Eigenvalues --- 0.16777 0.19546 0.20162 0.21406 0.22187 Eigenvalues --- 0.22948 0.23994 0.25908 0.31144 0.32468 Eigenvalues --- 0.33780 0.34318 0.34785 0.35570 0.35749 Eigenvalues --- 0.35776 0.36183 0.36742 0.42907 0.43687 Eigenvalues --- 0.46122 0.47893 0.48742 0.909221000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42812182D-04 EMin= 1.11761899D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02858923 RMS(Int)= 0.00039975 Iteration 2 RMS(Cart)= 0.00061477 RMS(Int)= 0.00006616 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00006616 Iteration 1 RMS(Cart)= 0.00000958 RMS(Int)= 0.00000622 Iteration 2 RMS(Cart)= 0.00000550 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000789 Iteration 4 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000855 Iteration 5 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000896 Iteration 6 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29384 -0.00066 0.00000 -0.00120 -0.00120 2.29264 R2 2.83957 -0.00007 0.00000 0.00063 0.00063 2.84019 R3 2.86100 0.00001 0.00000 -0.00043 -0.00043 2.86057 R4 2.64062 -0.00049 0.00000 -0.00104 -0.00103 2.63959 R5 2.64091 -0.00012 0.00000 -0.00080 -0.00079 2.64012 R6 2.62099 0.00004 0.00000 0.00008 0.00008 2.62107 R7 2.04279 0.00004 0.00000 0.00018 0.00018 2.04297 R8 2.62078 0.00029 0.00000 0.00067 0.00066 2.62144 R9 3.62552 -0.00005 0.00000 -0.00007 -0.00007 3.62546 R10 2.63182 0.00024 0.00000 0.00040 0.00040 2.63222 R11 2.04403 -0.00001 0.00000 -0.00007 -0.00007 2.04396 R12 2.62060 -0.00010 0.00000 0.00017 0.00017 2.62077 R13 2.04706 -0.00000 0.00000 0.00001 0.00001 2.04707 R14 2.04489 0.00008 0.00000 0.00020 0.00020 2.04510 R15 2.05608 -0.00001 0.00000 -0.00007 -0.00007 2.05601 R16 2.06725 -0.00023 0.00000 -0.00031 -0.00031 2.06694 R17 2.06448 0.00005 0.00000 -0.00017 -0.00017 2.06431 A1 2.09685 -0.00095 0.00000 -0.00206 -0.00237 2.09448 A2 2.11317 0.00104 0.00000 0.00570 0.00539 2.11856 A3 2.07102 0.00010 0.00000 -0.00081 -0.00112 2.06990 A4 2.12368 -0.00064 0.00000 -0.00164 -0.00174 2.12194 A5 2.07063 0.00008 0.00000 0.00089 0.00080 2.07143 A6 2.08401 0.00072 0.00000 0.00299 0.00293 2.08693 A7 2.08578 -0.00041 0.00000 -0.00177 -0.00176 2.08402 A8 2.10971 0.00021 0.00000 0.00070 0.00070 2.11041 A9 2.08768 0.00020 0.00000 0.00105 0.00104 2.08872 A10 2.11873 0.00004 0.00000 0.00030 0.00029 2.11902 A11 2.08068 -0.00010 0.00000 -0.00041 -0.00040 2.08028 A12 2.08377 0.00006 0.00000 0.00012 0.00012 2.08389 A13 2.07532 0.00004 0.00000 0.00026 0.00024 2.07556 A14 2.10118 -0.00001 0.00000 -0.00003 -0.00003 2.10115 A15 2.10665 -0.00003 0.00000 -0.00020 -0.00019 2.10646 A16 2.10294 -0.00012 0.00000 -0.00014 -0.00014 2.10280 A17 2.08325 0.00010 0.00000 0.00031 0.00031 2.08356 A18 2.09695 0.00002 0.00000 -0.00017 -0.00016 2.09678 A19 2.09887 -0.00025 0.00000 -0.00132 -0.00131 2.09756 A20 2.07171 0.00031 0.00000 0.00215 0.00214 2.07385 A21 2.11260 -0.00006 0.00000 -0.00083 -0.00084 2.11176 A22 1.90180 0.00017 0.00000 0.00208 0.00208 1.90388 A23 1.92616 -0.00053 0.00000 0.00039 0.00039 1.92655 A24 1.94174 0.00039 0.00000 -0.00236 -0.00237 1.93937 A25 1.89708 0.00009 0.00000 0.00017 0.00017 1.89725 A26 1.92334 -0.00011 0.00000 0.00125 0.00125 1.92458 A27 1.87321 -0.00002 0.00000 -0.00152 -0.00152 1.87169 D1 -2.51328 -0.00414 0.00000 0.00000 0.00001 -2.51327 D2 0.52179 -0.00247 0.00000 0.02466 0.02467 0.54646 D3 0.55867 -0.00107 0.00000 0.04595 0.04586 0.60453 D4 -2.68944 0.00060 0.00000 0.07061 0.07052 -2.61892 D5 -0.18251 0.00159 0.00000 0.03126 0.03132 -0.15119 D6 1.89929 0.00148 0.00000 0.03300 0.03306 1.93234 D7 -2.30650 0.00136 0.00000 0.02984 0.02990 -2.27660 D8 3.02940 -0.00143 0.00000 -0.01481 -0.01487 3.01454 D9 -1.17199 -0.00154 0.00000 -0.01307 -0.01313 -1.18512 D10 0.90541 -0.00165 0.00000 -0.01623 -0.01629 0.88912 D11 3.05782 0.00072 0.00000 0.01047 0.01048 3.06830 D12 -0.07788 0.00087 0.00000 0.01358 0.01358 -0.06430 D13 0.02355 -0.00092 0.00000 -0.01425 -0.01427 0.00928 D14 -3.11215 -0.00077 0.00000 -0.01115 -0.01117 -3.12332 D15 -3.07999 -0.00066 0.00000 -0.01207 -0.01211 -3.09210 D16 0.06020 -0.00085 0.00000 -0.01444 -0.01448 0.04572 D17 -0.04244 0.00088 0.00000 0.01173 0.01176 -0.03069 D18 3.09774 0.00069 0.00000 0.00937 0.00939 3.10713 D19 0.00545 0.00040 0.00000 0.00773 0.00773 0.01317 D20 -3.13297 0.00028 0.00000 0.00584 0.00584 -3.12713 D21 3.14122 0.00025 0.00000 0.00467 0.00466 -3.13731 D22 0.00281 0.00013 0.00000 0.00278 0.00277 0.00558 D23 -0.01563 0.00018 0.00000 0.00158 0.00158 -0.01406 D24 3.13400 -0.00009 0.00000 -0.00231 -0.00231 3.13170 D25 3.12277 0.00030 0.00000 0.00347 0.00346 3.12624 D26 -0.01077 0.00003 0.00000 -0.00041 -0.00042 -0.01119 D27 -0.00342 -0.00023 0.00000 -0.00424 -0.00423 -0.00765 D28 -3.13415 -0.00029 0.00000 -0.00491 -0.00491 -3.13906 D29 3.13010 0.00004 0.00000 -0.00034 -0.00034 3.12976 D30 -0.00063 -0.00001 0.00000 -0.00101 -0.00102 -0.00165 D31 0.03251 -0.00032 0.00000 -0.00250 -0.00250 0.03000 D32 -3.10765 -0.00013 0.00000 -0.00009 -0.00009 -3.10774 D33 -3.12003 -0.00026 0.00000 -0.00182 -0.00182 -3.12185 D34 0.02300 -0.00007 0.00000 0.00060 0.00059 0.02359 Item Value Threshold Converged? Maximum Force 0.001304 0.000450 NO RMS Force 0.000342 0.000300 NO Maximum Displacement 0.100026 0.001800 NO RMS Displacement 0.028633 0.001200 NO Predicted change in Energy=-1.235273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.221196 -0.452482 3.076356 2 6 0 -0.408111 -0.146006 2.229687 3 6 0 1.058430 -0.153195 2.558487 4 6 0 1.932821 0.795227 2.022747 5 6 0 3.260438 0.800998 2.424236 6 6 0 3.743974 -0.125706 3.336244 7 6 0 2.867084 -1.068349 3.867934 8 6 0 1.530579 -1.073432 3.497688 9 1 0 0.835508 -1.782017 3.928941 10 1 0 3.236244 -1.793991 4.582516 11 1 0 4.784594 -0.111770 3.630885 12 35 0 4.450502 2.121464 1.702578 13 1 0 1.586841 1.528122 1.307260 14 6 0 -0.837369 0.278937 0.841669 15 1 0 -1.905580 0.104714 0.730732 16 1 0 -0.638084 1.343739 0.690555 17 1 0 -0.283272 -0.266253 0.074173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213211 0.000000 3 C 2.356788 1.502964 0.000000 4 C 3.551716 2.531542 1.396811 0.000000 5 C 4.699097 3.793800 2.403612 1.387009 0.000000 6 C 4.982693 4.297056 2.796035 2.419436 1.387208 7 C 4.209504 3.776437 2.413170 2.783968 2.394462 8 C 2.852256 2.495288 1.397090 2.414360 2.767344 9 H 2.593183 2.666568 2.140303 3.388194 3.849206 10 H 4.892539 4.640364 3.395848 3.867219 3.375311 11 H 6.040951 5.378542 3.877635 3.397258 2.147603 12 Br 6.378136 5.387521 4.172866 2.863587 1.918508 13 H 3.864914 2.762863 2.161392 1.081092 2.139456 14 C 2.382461 1.513748 2.593888 3.055397 4.423696 15 H 2.506153 2.133575 3.491784 4.108458 5.480922 16 H 3.042774 2.154334 2.933962 2.947058 4.301010 17 H 3.150791 2.162472 2.825732 3.136040 4.384028 6 7 8 9 10 6 C 0.000000 7 C 1.392913 0.000000 8 C 2.413165 1.386850 0.000000 9 H 3.399092 2.154146 1.082218 0.000000 10 H 2.143398 1.083265 2.146008 2.488139 0.000000 11 H 1.081618 2.155940 3.395754 4.298120 2.476460 12 Br 2.866674 4.167840 4.685694 5.767325 5.009916 13 H 3.391924 3.864937 3.401356 4.288908 4.948158 14 C 5.232145 4.969551 3.806641 4.071523 5.906377 15 H 6.225692 5.830646 4.566318 4.615394 6.699230 16 H 5.325539 5.310377 4.292529 4.735922 6.324802 17 H 5.184551 4.996071 3.957531 4.290507 5.919978 11 12 13 14 15 11 H 0.000000 12 Br 2.969397 0.000000 13 H 4.279498 2.951082 0.000000 14 C 6.287992 5.665479 2.766592 0.000000 15 H 7.294942 6.738808 3.815164 1.087995 0.000000 16 H 6.337939 5.246213 2.316163 1.093779 1.772947 17 H 6.193330 5.546306 2.870123 1.092386 1.789014 16 17 16 H 0.000000 17 H 1.760083 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9241366 0.4740407 0.3884992 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1410967342 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.002486 0.040560 0.012829 Rot= 0.999998 -0.001760 -0.000090 0.000784 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 Symmetry not 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) = -2958.54749178 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000250265 -0.003544441 -0.001021571 2 6 -0.000185018 0.004030024 0.000224497 3 6 -0.000501094 0.001521108 0.003455972 4 6 0.000401689 -0.001983575 -0.002581522 5 6 0.000101466 0.000002665 0.000057634 6 6 -0.000038829 -0.000002785 -0.000035432 7 6 0.000069920 0.000026328 -0.000007731 8 6 -0.000213538 -0.000037813 -0.000134688 9 1 0.000029057 -0.000009765 0.000017330 10 1 -0.000004510 0.000019276 0.000011113 11 1 0.000002899 0.000010079 0.000000106 12 35 0.000001885 -0.000014396 0.000004818 13 1 -0.000044459 -0.000004772 -0.000021416 14 6 0.000059430 0.000024978 0.000058072 15 1 -0.000015973 -0.000030646 -0.000001349 16 1 0.000062543 0.000007879 -0.000011202 17 1 0.000024268 -0.000014143 -0.000014632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004030024 RMS 0.001041957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121694 RMS 0.000543780 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-04 DEPred=-1.24D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 9.0571D-01 3.3931D-01 Trust test= 1.01D+00 RLast= 1.13D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.01343 0.01736 0.01923 0.02086 Eigenvalues --- 0.02260 0.02370 0.02571 0.02657 0.02915 Eigenvalues --- 0.03115 0.05691 0.06370 0.12173 0.12504 Eigenvalues --- 0.13065 0.13753 0.14278 0.15112 0.15623 Eigenvalues --- 0.16778 0.19581 0.20125 0.21408 0.22179 Eigenvalues --- 0.22953 0.24017 0.25904 0.31178 0.32516 Eigenvalues --- 0.33767 0.34329 0.34794 0.35572 0.35754 Eigenvalues --- 0.35776 0.36182 0.36736 0.42834 0.43663 Eigenvalues --- 0.46139 0.47917 0.48745 0.909491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18436802D-06 EMin= 1.11249091D-03 Quartic linear search produced a step of 0.02519. Iteration 1 RMS(Cart)= 0.00362237 RMS(Int)= 0.00001445 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29264 0.00001 -0.00003 -0.00007 -0.00010 2.29254 R2 2.84019 -0.00002 0.00002 0.00025 0.00026 2.84046 R3 2.86057 -0.00007 -0.00001 -0.00025 -0.00026 2.86031 R4 2.63959 -0.00012 -0.00003 -0.00017 -0.00020 2.63939 R5 2.64012 -0.00013 -0.00002 -0.00024 -0.00026 2.63985 R6 2.62107 0.00007 0.00000 0.00013 0.00013 2.62120 R7 2.04297 0.00003 0.00000 0.00002 0.00003 2.04299 R8 2.62144 -0.00002 0.00002 -0.00006 -0.00004 2.62140 R9 3.62546 -0.00001 -0.00000 -0.00009 -0.00009 3.62537 R10 2.63222 0.00002 0.00001 -0.00006 -0.00005 2.63217 R11 2.04396 0.00000 -0.00000 0.00001 0.00001 2.04397 R12 2.62077 0.00006 0.00000 0.00018 0.00018 2.62095 R13 2.04707 -0.00001 0.00000 -0.00001 -0.00001 2.04706 R14 2.04510 -0.00001 0.00001 -0.00003 -0.00002 2.04507 R15 2.05601 0.00002 -0.00000 0.00003 0.00003 2.05604 R16 2.06694 0.00002 -0.00001 -0.00005 -0.00006 2.06689 R17 2.06431 0.00003 -0.00000 0.00020 0.00020 2.06451 A1 2.09448 0.00003 -0.00006 0.00015 0.00008 2.09456 A2 2.11856 0.00021 0.00014 0.00061 0.00074 2.11930 A3 2.06990 -0.00020 -0.00003 -0.00076 -0.00079 2.06911 A4 2.12194 -0.00015 -0.00004 -0.00012 -0.00017 2.12177 A5 2.07143 0.00002 0.00002 -0.00019 -0.00018 2.07125 A6 2.08693 0.00020 0.00007 0.00037 0.00045 2.08738 A7 2.08402 -0.00008 -0.00004 -0.00010 -0.00015 2.08387 A8 2.11041 -0.00001 0.00002 -0.00015 -0.00013 2.11028 A9 2.08872 0.00008 0.00003 0.00025 0.00028 2.08900 A10 2.11902 -0.00004 0.00001 -0.00013 -0.00012 2.11890 A11 2.08028 0.00004 -0.00001 0.00014 0.00013 2.08041 A12 2.08389 0.00000 0.00000 -0.00001 -0.00001 2.08388 A13 2.07556 0.00003 0.00001 0.00010 0.00010 2.07567 A14 2.10115 -0.00003 -0.00000 -0.00011 -0.00011 2.10104 A15 2.10646 -0.00001 -0.00000 0.00001 0.00001 2.10647 A16 2.10280 0.00001 -0.00000 0.00008 0.00007 2.10287 A17 2.08356 -0.00001 0.00001 -0.00006 -0.00005 2.08351 A18 2.09678 -0.00000 -0.00000 -0.00002 -0.00002 2.09676 A19 2.09756 -0.00012 -0.00003 -0.00030 -0.00033 2.09723 A20 2.07385 0.00010 0.00005 0.00041 0.00047 2.07432 A21 2.11176 0.00003 -0.00002 -0.00011 -0.00013 2.11163 A22 1.90388 0.00000 0.00005 0.00030 0.00035 1.90423 A23 1.92655 -0.00001 0.00001 0.00075 0.00076 1.92732 A24 1.93937 -0.00002 -0.00006 -0.00116 -0.00122 1.93816 A25 1.89725 0.00004 0.00000 0.00090 0.00090 1.89815 A26 1.92458 0.00000 0.00003 -0.00030 -0.00026 1.92432 A27 1.87169 -0.00001 -0.00004 -0.00046 -0.00050 1.87119 D1 -2.51327 -0.00312 0.00000 0.00000 0.00000 -2.51327 D2 0.54646 -0.00196 0.00062 0.00083 0.00145 0.54791 D3 0.60453 -0.00168 0.00116 0.00030 0.00146 0.60599 D4 -2.61892 -0.00052 0.00178 0.00114 0.00291 -2.61601 D5 -0.15119 0.00072 0.00079 0.00790 0.00869 -0.14249 D6 1.93234 0.00077 0.00083 0.00964 0.01048 1.94282 D7 -2.27660 0.00073 0.00075 0.00882 0.00958 -2.26703 D8 3.01454 -0.00074 -0.00037 0.00760 0.00722 3.02176 D9 -1.18512 -0.00070 -0.00033 0.00934 0.00901 -1.17611 D10 0.88912 -0.00073 -0.00041 0.00852 0.00811 0.89723 D11 3.06830 0.00062 0.00026 0.00042 0.00069 3.06898 D12 -0.06430 0.00069 0.00034 0.00041 0.00075 -0.06355 D13 0.00928 -0.00054 -0.00036 -0.00039 -0.00075 0.00853 D14 -3.12332 -0.00048 -0.00028 -0.00041 -0.00069 -3.12400 D15 -3.09210 -0.00057 -0.00031 -0.00013 -0.00044 -3.09254 D16 0.04572 -0.00066 -0.00036 -0.00058 -0.00094 0.04478 D17 -0.03069 0.00055 0.00030 0.00066 0.00095 -0.02973 D18 3.10713 0.00046 0.00024 0.00021 0.00045 3.10759 D19 0.01317 0.00022 0.00019 0.00003 0.00022 0.01340 D20 -3.12713 0.00014 0.00015 -0.00013 0.00002 -3.12711 D21 -3.13731 0.00015 0.00012 0.00004 0.00016 -3.13715 D22 0.00558 0.00008 0.00007 -0.00012 -0.00005 0.00553 D23 -0.01406 0.00011 0.00004 0.00008 0.00012 -0.01394 D24 3.13170 -0.00003 -0.00006 0.00025 0.00019 3.13189 D25 3.12624 0.00019 0.00009 0.00024 0.00032 3.12656 D26 -0.01119 0.00005 -0.00001 0.00041 0.00040 -0.01079 D27 -0.00765 -0.00011 -0.00011 0.00019 0.00008 -0.00757 D28 -3.13906 -0.00017 -0.00012 0.00038 0.00026 -3.13880 D29 3.12976 0.00003 -0.00001 0.00001 0.00000 3.12977 D30 -0.00165 -0.00003 -0.00003 0.00021 0.00018 -0.00146 D31 0.03000 -0.00022 -0.00006 -0.00056 -0.00062 0.02938 D32 -3.10774 -0.00013 -0.00000 -0.00011 -0.00011 -3.10785 D33 -3.12185 -0.00016 -0.00005 -0.00076 -0.00080 -3.12266 D34 0.02359 -0.00007 0.00001 -0.00030 -0.00029 0.02330 Item Value Threshold Converged? Maximum Force 0.000213 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.017454 0.001800 NO RMS Displacement 0.003622 0.001200 NO Predicted change in Energy=-7.093407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.221721 -0.452345 3.076887 2 6 0 -0.408639 -0.145380 2.230466 3 6 0 1.058021 -0.152242 2.559377 4 6 0 1.931915 0.796644 2.023920 5 6 0 3.259767 0.802187 2.424878 6 6 0 3.743639 -0.125399 3.335777 7 6 0 2.867119 -1.068727 3.866784 8 6 0 1.530402 -1.073819 3.496939 9 1 0 0.835799 -1.783118 3.927740 10 1 0 3.236647 -1.794850 4.580678 11 1 0 4.784344 -0.111519 3.630136 12 35 0 4.449604 2.123162 1.703900 13 1 0 1.585301 1.529992 1.309184 14 6 0 -0.836629 0.278189 0.841786 15 1 0 -1.906149 0.111125 0.732321 16 1 0 -0.628847 1.340621 0.685727 17 1 0 -0.287170 -0.274521 0.076188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213161 0.000000 3 C 2.356927 1.503104 0.000000 4 C 3.551638 2.531455 1.396706 0.000000 5 C 4.699224 3.793795 2.403478 1.387079 0.000000 6 C 4.982843 4.296920 2.795722 2.419396 1.387186 7 C 4.209808 3.776334 2.412901 2.783948 2.394491 8 C 2.852518 2.495162 1.396950 2.414462 2.767564 9 H 2.593896 2.666749 2.140457 3.388387 3.849417 10 H 4.892929 4.640297 3.395619 3.867193 3.375294 11 H 6.041115 5.378410 3.877327 3.397211 2.147520 12 Br 6.378264 5.387585 4.172785 2.863707 1.918461 13 H 3.864429 2.762504 2.161231 1.081105 2.139698 14 C 2.382782 1.513611 2.593278 3.054680 4.422806 15 H 2.506577 2.133722 3.491963 4.107176 5.479872 16 H 3.046944 2.154741 2.929971 2.940098 4.293702 17 H 3.147889 2.161561 2.826786 3.140922 4.388212 6 7 8 9 10 6 C 0.000000 7 C 1.392884 0.000000 8 C 2.413274 1.386947 0.000000 9 H 3.399115 2.154142 1.082205 0.000000 10 H 2.143336 1.083259 2.146077 2.488079 0.000000 11 H 1.081622 2.155923 3.395865 4.298118 2.476389 12 Br 2.866606 4.167790 4.685873 5.767500 5.009784 13 H 3.392023 3.864934 3.401340 4.288972 4.948150 14 C 5.230844 4.968153 3.805338 4.070518 5.904946 15 H 6.225274 5.831037 4.566956 4.617049 6.700070 16 H 5.318892 5.305267 4.288915 4.734298 6.320116 17 H 5.185998 4.994889 3.955247 4.286184 5.917695 11 12 13 14 15 11 H 0.000000 12 Br 2.969214 0.000000 13 H 4.279632 2.951589 0.000000 14 C 6.286661 5.664929 2.766083 0.000000 15 H 7.294491 6.737050 3.812634 1.088010 0.000000 16 H 6.330947 5.238293 2.308032 1.093750 1.773508 17 H 6.194947 5.552959 2.877967 1.092490 1.788946 16 17 16 H 0.000000 17 H 1.759820 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9245324 0.4740268 0.3885382 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1576301605 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000572 0.002208 0.000511 Rot= 1.000000 -0.000224 -0.000002 -0.000128 Ang= -0.03 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) = -2958.54749258 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000200504 -0.003504280 -0.001023390 2 6 -0.000031539 0.003977558 0.000209135 3 6 -0.000703266 0.001450779 0.003340515 4 6 0.000515671 -0.001928810 -0.002533900 5 6 0.000034471 -0.000003347 0.000014539 6 6 -0.000013193 0.000008539 -0.000018338 7 6 0.000012380 -0.000001820 0.000000059 8 6 -0.000031573 0.000001716 -0.000009344 9 1 0.000004982 0.000001016 0.000001782 10 1 0.000001379 0.000002897 0.000000498 11 1 0.000000653 0.000002091 0.000003283 12 35 0.000000013 -0.000003740 0.000000471 13 1 -0.000002280 -0.000002645 0.000005962 14 6 0.000005003 0.000019161 0.000020802 15 1 -0.000004402 -0.000008330 -0.000004661 16 1 0.000009743 -0.000007705 -0.000005909 17 1 0.000001453 -0.000003078 -0.000001503 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977558 RMS 0.001023287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003088166 RMS 0.000535913 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.96D-07 DEPred=-7.09D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 2.24D-02 DXMaxT set to 5.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00101 0.01349 0.01733 0.01931 0.02102 Eigenvalues --- 0.02268 0.02370 0.02576 0.02671 0.02922 Eigenvalues --- 0.03113 0.05671 0.06309 0.12162 0.12489 Eigenvalues --- 0.13060 0.13745 0.14358 0.15100 0.15599 Eigenvalues --- 0.16776 0.19632 0.19858 0.21421 0.22116 Eigenvalues --- 0.22955 0.24017 0.25729 0.31160 0.32511 Eigenvalues --- 0.33335 0.34274 0.34723 0.35576 0.35758 Eigenvalues --- 0.35775 0.36191 0.36724 0.42735 0.43601 Eigenvalues --- 0.46041 0.47682 0.48746 0.908411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.31746066D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26680 -0.26680 Iteration 1 RMS(Cart)= 0.00095090 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29254 0.00004 -0.00003 0.00006 0.00004 2.29258 R2 2.84046 0.00000 0.00007 -0.00001 0.00006 2.84052 R3 2.86031 -0.00001 -0.00007 -0.00001 -0.00008 2.86023 R4 2.63939 -0.00003 -0.00005 0.00003 -0.00002 2.63937 R5 2.63985 -0.00003 -0.00007 0.00003 -0.00004 2.63981 R6 2.62120 0.00002 0.00004 0.00003 0.00006 2.62126 R7 2.04299 -0.00001 0.00001 -0.00003 -0.00003 2.04297 R8 2.62140 0.00000 -0.00001 -0.00003 -0.00004 2.62136 R9 3.62537 -0.00000 -0.00002 -0.00000 -0.00002 3.62534 R10 2.63217 0.00002 -0.00001 0.00001 -0.00000 2.63217 R11 2.04397 0.00000 0.00000 0.00000 0.00001 2.04398 R12 2.62095 0.00001 0.00005 -0.00001 0.00003 2.62098 R13 2.04706 -0.00000 -0.00000 0.00000 -0.00000 2.04706 R14 2.04507 -0.00000 -0.00001 -0.00000 -0.00001 2.04506 R15 2.05604 0.00001 0.00001 0.00000 0.00001 2.05605 R16 2.06689 -0.00000 -0.00001 -0.00003 -0.00004 2.06684 R17 2.06451 0.00000 0.00005 -0.00000 0.00005 2.06455 A1 2.09456 -0.00002 0.00002 -0.00006 -0.00004 2.09452 A2 2.11930 0.00006 0.00020 -0.00007 0.00012 2.11942 A3 2.06911 -0.00001 -0.00021 0.00013 -0.00008 2.06903 A4 2.12177 -0.00003 -0.00005 -0.00003 -0.00008 2.12170 A5 2.07125 0.00002 -0.00005 0.00007 0.00002 2.07128 A6 2.08738 0.00009 0.00012 -0.00005 0.00007 2.08745 A7 2.08387 -0.00004 -0.00004 0.00002 -0.00002 2.08385 A8 2.11028 0.00002 -0.00003 0.00004 0.00001 2.11029 A9 2.08900 0.00003 0.00007 -0.00006 0.00001 2.08901 A10 2.11890 -0.00001 -0.00003 -0.00000 -0.00004 2.11886 A11 2.08041 0.00001 0.00003 -0.00001 0.00002 2.08043 A12 2.08388 0.00000 -0.00000 0.00001 0.00001 2.08389 A13 2.07567 0.00002 0.00003 0.00001 0.00003 2.07570 A14 2.10104 -0.00001 -0.00003 0.00002 -0.00001 2.10103 A15 2.10647 -0.00001 0.00000 -0.00002 -0.00002 2.10645 A16 2.10287 -0.00000 0.00002 -0.00001 0.00001 2.10288 A17 2.08351 -0.00000 -0.00001 -0.00000 -0.00002 2.08349 A18 2.09676 0.00000 -0.00001 0.00001 0.00000 2.09677 A19 2.09723 -0.00005 -0.00009 0.00003 -0.00006 2.09717 A20 2.07432 0.00003 0.00012 -0.00005 0.00008 2.07440 A21 2.11163 0.00002 -0.00004 0.00002 -0.00002 2.11161 A22 1.90423 0.00000 0.00009 0.00001 0.00011 1.90434 A23 1.92732 0.00000 0.00020 0.00009 0.00029 1.92761 A24 1.93816 -0.00001 -0.00033 -0.00001 -0.00034 1.93782 A25 1.89815 0.00001 0.00024 -0.00000 0.00024 1.89839 A26 1.92432 -0.00000 -0.00007 -0.00005 -0.00012 1.92420 A27 1.87119 -0.00000 -0.00013 -0.00003 -0.00016 1.87103 D1 -2.51327 -0.00309 0.00000 0.00000 -0.00000 -2.51327 D2 0.54791 -0.00196 0.00039 -0.00019 0.00020 0.54812 D3 0.60599 -0.00166 0.00039 -0.00004 0.00034 0.60634 D4 -2.61601 -0.00054 0.00078 -0.00023 0.00055 -2.61546 D5 -0.14249 0.00072 0.00232 -0.00002 0.00230 -0.14020 D6 1.94282 0.00073 0.00280 0.00003 0.00283 1.94565 D7 -2.26703 0.00072 0.00255 0.00004 0.00260 -2.26443 D8 3.02176 -0.00073 0.00193 0.00002 0.00195 3.02371 D9 -1.17611 -0.00072 0.00240 0.00007 0.00248 -1.17363 D10 0.89723 -0.00072 0.00216 0.00008 0.00225 0.89947 D11 3.06898 0.00061 0.00018 0.00008 0.00026 3.06924 D12 -0.06355 0.00068 0.00020 0.00008 0.00028 -0.06327 D13 0.00853 -0.00052 -0.00020 0.00026 0.00006 0.00858 D14 -3.12400 -0.00046 -0.00018 0.00026 0.00008 -3.12393 D15 -3.09254 -0.00058 -0.00012 -0.00010 -0.00022 -3.09275 D16 0.04478 -0.00065 -0.00025 0.00004 -0.00021 0.04457 D17 -0.02973 0.00052 0.00025 -0.00028 -0.00002 -0.02975 D18 3.10759 0.00045 0.00012 -0.00014 -0.00002 3.10757 D19 0.01340 0.00021 0.00006 -0.00010 -0.00004 0.01335 D20 -3.12711 0.00014 0.00000 -0.00006 -0.00006 -3.12717 D21 -3.13715 0.00015 0.00004 -0.00011 -0.00006 -3.13721 D22 0.00553 0.00007 -0.00001 -0.00007 -0.00008 0.00546 D23 -0.01394 0.00011 0.00003 -0.00003 -0.00000 -0.01395 D24 3.13189 -0.00003 0.00005 0.00004 0.00009 3.13198 D25 3.12656 0.00018 0.00009 -0.00008 0.00001 3.12657 D26 -0.01079 0.00004 0.00011 -0.00000 0.00010 -0.01069 D27 -0.00757 -0.00011 0.00002 0.00002 0.00004 -0.00754 D28 -3.13880 -0.00017 0.00007 0.00001 0.00008 -3.13873 D29 3.12977 0.00003 0.00000 -0.00006 -0.00005 3.12971 D30 -0.00146 -0.00003 0.00005 -0.00006 -0.00001 -0.00148 D31 0.02938 -0.00021 -0.00017 0.00014 -0.00003 0.02935 D32 -3.10785 -0.00013 -0.00003 0.00000 -0.00003 -3.10787 D33 -3.12266 -0.00014 -0.00021 0.00015 -0.00007 -3.12272 D34 0.02330 -0.00007 -0.00008 0.00001 -0.00007 0.02324 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004432 0.001800 NO RMS Displacement 0.000951 0.001200 YES Predicted change in Energy=-4.595214D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.221836 -0.452437 3.076921 2 6 0 -0.408739 -0.145273 2.230557 3 6 0 1.057930 -0.152061 2.559579 4 6 0 1.931696 0.797009 2.024270 5 6 0 3.259635 0.802469 2.425053 6 6 0 3.743597 -0.125346 3.335636 7 6 0 2.867162 -1.068818 3.866528 8 6 0 1.530383 -1.073872 3.496841 9 1 0 0.835880 -1.783313 3.927556 10 1 0 3.236799 -1.795064 4.580238 11 1 0 4.784323 -0.111492 3.629930 12 35 0 4.449385 2.123604 1.704259 13 1 0 1.584950 1.530557 1.309824 14 6 0 -0.836509 0.278030 0.841772 15 1 0 -1.906374 0.112854 0.732749 16 1 0 -0.626502 1.339801 0.684364 17 1 0 -0.288376 -0.276650 0.076613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213180 0.000000 3 C 2.356947 1.503137 0.000000 4 C 3.551612 2.531420 1.396695 0.000000 5 C 4.699288 3.793813 2.403484 1.387112 0.000000 6 C 4.982915 4.296916 2.795672 2.419381 1.387162 7 C 4.209906 3.776356 2.412857 2.783940 2.394494 8 C 2.852582 2.495188 1.396928 2.414480 2.767617 9 H 2.594033 2.666845 2.140479 3.388417 3.849464 10 H 4.893060 4.640341 3.395584 3.867183 3.375281 11 H 6.041193 5.378409 3.877281 3.397205 2.147493 12 Br 6.378317 5.387593 4.172792 2.863742 1.918449 13 H 3.864317 2.762418 2.161213 1.081091 2.139724 14 C 2.382844 1.513571 2.593210 3.054603 4.422693 15 H 2.506649 2.133769 3.492075 4.106930 5.479700 16 H 3.048093 2.154897 2.929061 2.938426 4.291945 17 H 3.147078 2.161302 2.827222 3.142424 4.389539 6 7 8 9 10 6 C 0.000000 7 C 1.392884 0.000000 8 C 2.413298 1.386965 0.000000 9 H 3.399124 2.154143 1.082200 0.000000 10 H 2.143324 1.083258 2.146095 2.488080 0.000000 11 H 1.081625 2.155913 3.395883 4.298113 2.476355 12 Br 2.866584 4.167781 4.685913 5.767536 5.009749 13 H 3.392002 3.864913 3.401334 4.288981 4.948127 14 C 5.230625 4.967930 3.805155 4.070391 5.904717 15 H 6.225265 5.831258 4.567256 4.617597 6.700415 16 H 5.317298 5.304084 4.288123 4.733995 6.319044 17 H 5.186610 4.994838 3.954922 4.285295 5.917354 11 12 13 14 15 11 H 0.000000 12 Br 2.969183 0.000000 13 H 4.279627 2.951655 0.000000 14 C 6.286439 5.664866 2.766109 0.000000 15 H 7.294479 6.736662 3.812118 1.088016 0.000000 16 H 6.329269 5.236331 2.306103 1.093727 1.773644 17 H 6.195613 5.554892 2.880305 1.092515 1.788895 16 17 16 H 0.000000 17 H 1.759717 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9245892 0.4740205 0.3885424 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.1586333569 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000073 0.000522 0.000083 Rot= 1.000000 -0.000059 0.000004 -0.000037 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) = -2958.54749262 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000213669 -0.003485877 -0.001052237 2 6 -0.000030419 0.003953640 0.000254846 3 6 -0.000737516 0.001461429 0.003310092 4 6 0.000555304 -0.001931087 -0.002517074 5 6 0.000001318 0.000002629 0.000000250 6 6 -0.000001262 0.000002493 -0.000002483 7 6 -0.000001716 -0.000001709 0.000001436 8 6 0.000001713 -0.000000025 0.000002688 9 1 -0.000000258 0.000000530 -0.000000643 10 1 0.000001158 0.000000402 -0.000000415 11 1 0.000000181 -0.000000613 0.000000940 12 35 -0.000000234 -0.000000952 -0.000000176 13 1 0.000000265 0.000000410 0.000000780 14 6 -0.000000961 0.000005361 0.000002473 15 1 0.000000304 -0.000002176 -0.000000132 16 1 -0.000000356 -0.000002638 0.000000026 17 1 -0.000001190 -0.000001819 -0.000000369 ------------------------------------------------------------------- Cartesian Forces: Max 0.003953640 RMS 0.001019525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003082578 RMS 0.000534884 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.67D-08 DEPred=-4.60D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 6.01D-03 DXMaxT set to 5.39D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00095 0.01359 0.01729 0.01924 0.02091 Eigenvalues --- 0.02264 0.02372 0.02579 0.02662 0.02916 Eigenvalues --- 0.03112 0.05708 0.06198 0.12210 0.12482 Eigenvalues --- 0.13060 0.13722 0.14367 0.15110 0.15586 Eigenvalues --- 0.16761 0.19719 0.19857 0.21540 0.22187 Eigenvalues --- 0.22955 0.24028 0.26071 0.31247 0.32441 Eigenvalues --- 0.33292 0.34314 0.34839 0.35584 0.35754 Eigenvalues --- 0.35775 0.36190 0.36825 0.42981 0.43688 Eigenvalues --- 0.46085 0.47651 0.48760 0.902581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.27788953D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.07255 -0.07255 0.00000 Iteration 1 RMS(Cart)= 0.00007036 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29258 0.00001 0.00000 0.00000 0.00001 2.29259 R2 2.84052 -0.00000 0.00000 -0.00001 -0.00001 2.84051 R3 2.86023 -0.00000 -0.00001 0.00000 -0.00000 2.86023 R4 2.63937 -0.00002 -0.00000 0.00000 0.00000 2.63937 R5 2.63981 -0.00002 -0.00000 0.00001 0.00000 2.63981 R6 2.62126 0.00000 0.00000 -0.00000 0.00000 2.62127 R7 2.04297 -0.00000 -0.00000 0.00000 -0.00000 2.04297 R8 2.62136 0.00002 -0.00000 0.00000 -0.00000 2.62135 R9 3.62534 -0.00000 -0.00000 -0.00000 -0.00001 3.62534 R10 2.63217 0.00002 -0.00000 0.00000 0.00000 2.63217 R11 2.04398 0.00000 0.00000 0.00000 0.00000 2.04398 R12 2.62098 -0.00000 0.00000 -0.00001 -0.00000 2.62098 R13 2.04706 -0.00000 -0.00000 -0.00000 -0.00000 2.04706 R14 2.04506 -0.00000 -0.00000 -0.00000 -0.00000 2.04506 R15 2.05605 -0.00000 0.00000 -0.00000 -0.00000 2.05605 R16 2.06684 -0.00000 -0.00000 -0.00001 -0.00001 2.06683 R17 2.06455 0.00000 0.00000 0.00000 0.00001 2.06456 A1 2.09452 -0.00002 -0.00000 0.00002 0.00001 2.09454 A2 2.11942 0.00003 0.00001 -0.00003 -0.00002 2.11940 A3 2.06903 0.00001 -0.00001 0.00001 0.00001 2.06903 A4 2.12170 0.00000 -0.00001 0.00001 0.00000 2.12170 A5 2.07128 -0.00000 0.00000 -0.00001 -0.00001 2.07127 A6 2.08745 0.00008 0.00000 -0.00000 0.00000 2.08745 A7 2.08385 -0.00004 -0.00000 0.00000 -0.00000 2.08385 A8 2.11029 0.00002 0.00000 0.00000 0.00000 2.11029 A9 2.08901 0.00002 0.00000 -0.00000 -0.00000 2.08901 A10 2.11886 -0.00001 -0.00000 -0.00000 -0.00001 2.11886 A11 2.08043 0.00000 0.00000 0.00000 0.00001 2.08044 A12 2.08389 0.00000 0.00000 -0.00000 -0.00000 2.08389 A13 2.07570 0.00002 0.00000 0.00001 0.00001 2.07571 A14 2.10103 -0.00001 -0.00000 0.00001 0.00000 2.10103 A15 2.10645 -0.00001 -0.00000 -0.00001 -0.00001 2.10644 A16 2.10288 -0.00000 0.00000 -0.00001 -0.00000 2.10288 A17 2.08349 0.00000 -0.00000 -0.00000 -0.00001 2.08349 A18 2.09677 0.00000 0.00000 0.00001 0.00001 2.09677 A19 2.09717 -0.00004 -0.00000 0.00000 -0.00000 2.09717 A20 2.07440 0.00002 0.00001 -0.00001 -0.00001 2.07439 A21 2.11161 0.00002 -0.00000 0.00001 0.00001 2.11162 A22 1.90434 -0.00000 0.00001 -0.00002 -0.00001 1.90433 A23 1.92761 0.00000 0.00002 0.00001 0.00004 1.92764 A24 1.93782 -0.00000 -0.00002 -0.00000 -0.00003 1.93779 A25 1.89839 0.00000 0.00002 0.00001 0.00002 1.89841 A26 1.92420 -0.00000 -0.00001 -0.00002 -0.00002 1.92417 A27 1.87103 0.00000 -0.00001 0.00001 0.00000 1.87103 D1 -2.51327 -0.00308 -0.00000 0.00000 -0.00000 -2.51327 D2 0.54812 -0.00196 0.00001 -0.00005 -0.00004 0.54808 D3 0.60634 -0.00166 0.00003 0.00000 0.00003 0.60636 D4 -2.61546 -0.00054 0.00004 -0.00005 -0.00001 -2.61547 D5 -0.14020 0.00072 0.00017 -0.00000 0.00016 -0.14004 D6 1.94565 0.00072 0.00021 0.00000 0.00021 1.94586 D7 -2.26443 0.00072 0.00019 0.00003 0.00021 -2.26422 D8 3.02371 -0.00072 0.00014 -0.00001 0.00013 3.02384 D9 -1.17363 -0.00072 0.00018 -0.00000 0.00018 -1.17345 D10 0.89947 -0.00072 0.00016 0.00002 0.00019 0.89966 D11 3.06924 0.00061 0.00002 -0.00006 -0.00004 3.06920 D12 -0.06327 0.00067 0.00002 -0.00004 -0.00001 -0.06328 D13 0.00858 -0.00052 0.00000 -0.00001 -0.00000 0.00858 D14 -3.12393 -0.00046 0.00001 0.00001 0.00002 -3.12391 D15 -3.09275 -0.00057 -0.00002 0.00005 0.00003 -3.09272 D16 0.04457 -0.00065 -0.00002 0.00005 0.00004 0.04460 D17 -0.02975 0.00052 -0.00000 0.00000 0.00000 -0.02975 D18 3.10757 0.00045 -0.00000 0.00000 0.00000 3.10757 D19 0.01335 0.00021 -0.00000 0.00001 0.00000 0.01336 D20 -3.12717 0.00014 -0.00000 -0.00001 -0.00001 -3.12718 D21 -3.13721 0.00015 -0.00000 -0.00002 -0.00002 -3.13723 D22 0.00546 0.00007 -0.00001 -0.00003 -0.00004 0.00542 D23 -0.01395 0.00011 -0.00000 -0.00000 -0.00000 -0.01395 D24 3.13198 -0.00004 0.00001 -0.00001 -0.00000 3.13198 D25 3.12657 0.00018 0.00000 0.00001 0.00002 3.12659 D26 -0.01069 0.00004 0.00001 0.00001 0.00002 -0.01068 D27 -0.00754 -0.00011 0.00000 -0.00001 -0.00000 -0.00754 D28 -3.13873 -0.00017 0.00001 -0.00001 -0.00001 -3.13873 D29 3.12971 0.00003 -0.00000 0.00000 -0.00000 3.12971 D30 -0.00148 -0.00003 -0.00000 -0.00001 -0.00001 -0.00148 D31 0.02935 -0.00021 -0.00000 0.00000 0.00000 0.02936 D32 -3.10787 -0.00013 -0.00000 0.00000 0.00000 -3.10787 D33 -3.12272 -0.00014 -0.00000 0.00001 0.00001 -3.12272 D34 0.02324 -0.00006 -0.00000 0.00001 0.00000 0.02324 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000280 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.068091D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2132 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5031 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5136 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3967 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3969 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3871 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0811 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9184 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3929 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.387 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0925 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0072 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.4338 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.5466 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.5643 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.6754 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6018 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3961 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9106 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.6913 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4018 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3982 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9288 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.38 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6906 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4863 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3753 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1358 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1591 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.8541 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.9864 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.1106 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.4438 -DE/DX = 0.0 ! ! A24 A(2,14,17) 111.0287 -DE/DX = 0.0 ! ! A25 A(15,14,16) 108.7696 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.2484 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.2021 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.0 -DE/DX = -0.0031 ! ! D2 D(1,2,3,8) 31.4047 -DE/DX = -0.002 ! ! D3 D(14,2,3,4) 34.7405 -DE/DX = -0.0017 ! ! D4 D(14,2,3,8) -149.8549 -DE/DX = -0.0005 ! ! D5 D(1,2,14,15) -8.0328 -DE/DX = 0.0007 ! ! D6 D(1,2,14,16) 111.4775 -DE/DX = 0.0007 ! ! D7 D(1,2,14,17) -129.7424 -DE/DX = 0.0007 ! ! D8 D(3,2,14,15) 173.2456 -DE/DX = -0.0007 ! ! D9 D(3,2,14,16) -67.2441 -DE/DX = -0.0007 ! ! D10 D(3,2,14,17) 51.536 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 175.8547 -DE/DX = 0.0006 ! ! D12 D(2,3,4,13) -3.6248 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.4917 -DE/DX = -0.0005 ! ! D14 D(8,3,4,13) -178.9878 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -177.2017 -DE/DX = -0.0006 ! ! D16 D(2,3,8,9) 2.5535 -DE/DX = -0.0006 ! ! D17 D(4,3,8,7) -1.7047 -DE/DX = 0.0005 ! ! D18 D(4,3,8,9) 178.0504 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) 0.7651 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.1734 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) -179.7489 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) 0.3126 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.7991 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4491 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.1393 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.6125 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4318 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.8357 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.3192 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0847 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.6818 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -178.068 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.9188 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 1.3314 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01383016 RMS(Int)= 0.00898512 Iteration 2 RMS(Cart)= 0.00018559 RMS(Int)= 0.00898370 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00898369 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898369 Iteration 1 RMS(Cart)= 0.00792949 RMS(Int)= 0.00515560 Iteration 2 RMS(Cart)= 0.00454768 RMS(Int)= 0.00575110 Iteration 3 RMS(Cart)= 0.00260774 RMS(Int)= 0.00653237 Iteration 4 RMS(Cart)= 0.00149526 RMS(Int)= 0.00707873 Iteration 5 RMS(Cart)= 0.00085735 RMS(Int)= 0.00741679 Iteration 6 RMS(Cart)= 0.00049159 RMS(Int)= 0.00761760 Iteration 7 RMS(Cart)= 0.00028186 RMS(Int)= 0.00773485 Iteration 8 RMS(Cart)= 0.00016161 RMS(Int)= 0.00780272 Iteration 9 RMS(Cart)= 0.00009267 RMS(Int)= 0.00784185 Iteration 10 RMS(Cart)= 0.00005313 RMS(Int)= 0.00786436 Iteration 11 RMS(Cart)= 0.00003046 RMS(Int)= 0.00787728 Iteration 12 RMS(Cart)= 0.00001747 RMS(Int)= 0.00788470 Iteration 13 RMS(Cart)= 0.00001002 RMS(Int)= 0.00788896 Iteration 14 RMS(Cart)= 0.00000574 RMS(Int)= 0.00789140 Iteration 15 RMS(Cart)= 0.00000329 RMS(Int)= 0.00789280 Iteration 16 RMS(Cart)= 0.00000189 RMS(Int)= 0.00789360 Iteration 17 RMS(Cart)= 0.00000108 RMS(Int)= 0.00789406 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.00789433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.218893 -0.367971 3.102451 2 6 0 -0.407011 -0.140464 2.229793 3 6 0 1.062786 -0.160706 2.544011 4 6 0 1.933606 0.804133 2.031540 5 6 0 3.260109 0.810990 2.436937 6 6 0 3.745661 -0.125638 3.336992 7 6 0 2.870880 -1.076912 3.855595 8 6 0 1.535493 -1.083429 3.480841 9 1 0 0.841771 -1.797059 3.905861 10 1 0 3.240078 -1.807088 4.565514 11 1 0 4.785026 -0.109869 3.635971 12 35 0 4.444677 2.149573 1.740154 13 1 0 1.585420 1.548272 1.328829 14 6 0 -0.842446 0.258217 0.836092 15 1 0 -1.919404 0.129670 0.749021 16 1 0 -0.596383 1.306590 0.644177 17 1 0 -0.327967 -0.338308 0.078909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213443 0.000000 3 C 2.358150 1.503145 0.000000 4 C 3.529721 2.531809 1.397093 0.000000 5 C 4.679136 3.794199 2.404971 1.387084 0.000000 6 C 4.975996 4.297766 2.797833 2.419136 1.386770 7 C 4.218539 3.776869 2.414310 2.782802 2.393378 8 C 2.870837 2.495521 1.397326 2.412852 2.766380 9 H 2.633268 2.667015 2.140358 3.386942 3.848118 10 H 4.908568 4.640527 3.396712 3.866053 3.374251 11 H 6.033101 5.379175 3.879438 3.397086 2.147332 12 Br 6.345858 5.387290 4.173819 2.863668 1.918466 13 H 3.831696 2.762851 2.161116 1.081101 2.139176 14 C 2.381220 1.513590 2.592757 3.071414 4.438380 15 H 2.505393 2.133774 3.492816 4.116484 5.490047 16 H 3.038879 2.154996 2.918076 2.928837 4.281605 17 H 3.152212 2.161410 2.835924 3.198852 4.444713 6 7 8 9 10 6 C 0.000000 7 C 1.392521 0.000000 8 C 2.413069 1.386990 0.000000 9 H 3.398505 2.153700 1.082201 0.000000 10 H 2.142932 1.083259 2.146115 2.487392 0.000000 11 H 1.081627 2.155774 3.395784 4.297523 2.476180 12 Br 2.866199 4.166789 4.684618 5.766031 5.008880 13 H 3.391362 3.863748 3.399926 4.287814 4.946965 14 C 5.239520 4.968778 3.801224 4.060078 5.902633 15 H 6.233437 5.835535 4.568453 4.615410 6.703500 16 H 5.306211 5.293034 4.278288 4.726469 6.307956 17 H 5.220611 5.004151 3.949789 4.259320 5.917592 11 12 13 14 15 11 H 0.000000 12 Br 2.969013 0.000000 13 H 4.278997 2.950610 0.000000 14 C 6.296289 5.687550 2.793128 0.000000 15 H 7.303509 6.750102 3.825232 1.088092 0.000000 16 H 6.317971 5.227243 2.299440 1.093830 1.773843 17 H 6.232783 5.632710 2.963534 1.092637 1.789057 16 17 16 H 0.000000 17 H 1.759905 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9124241 0.4741122 0.3895973 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.0695489941 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.006518 0.053657 0.008075 Rot= 0.999993 -0.003627 0.000792 -0.000407 Ang= -0.43 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) = -2958.54655967 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001197495 -0.005874391 -0.001408583 2 6 -0.001156165 0.009965973 0.000529598 3 6 -0.000006171 0.001159625 0.006023295 4 6 -0.000091896 -0.002487618 -0.003946747 5 6 -0.000072126 0.000078348 0.000089247 6 6 0.000157151 0.000108555 0.000154997 7 6 -0.000145128 -0.000191673 0.000125436 8 6 -0.000167294 -0.000607071 -0.000920401 9 1 0.000102995 -0.000168477 0.000118173 10 1 -0.000040089 -0.000000531 0.000019766 11 1 -0.000002750 -0.000042426 -0.000033772 12 35 -0.000071006 -0.000006828 0.000005022 13 1 0.000009742 -0.000034035 -0.000141067 14 6 0.000164049 -0.001879770 -0.000613515 15 1 0.000009653 0.000016531 -0.000088601 16 1 0.000137880 -0.000190002 0.000292679 17 1 -0.000026338 0.000153789 -0.000205526 ------------------------------------------------------------------- Cartesian Forces: Max 0.009965973 RMS 0.001999492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004514398 RMS 0.000858160 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00095 0.01365 0.01729 0.01924 0.02091 Eigenvalues --- 0.02264 0.02372 0.02580 0.02662 0.02917 Eigenvalues --- 0.03124 0.05709 0.06198 0.12210 0.12482 Eigenvalues --- 0.13058 0.13722 0.14363 0.15107 0.15586 Eigenvalues --- 0.16760 0.19672 0.19837 0.21523 0.22178 Eigenvalues --- 0.22950 0.24016 0.26050 0.31235 0.32421 Eigenvalues --- 0.33288 0.34315 0.34836 0.35581 0.35750 Eigenvalues --- 0.35775 0.36189 0.36820 0.42970 0.43676 Eigenvalues --- 0.46080 0.47647 0.48758 0.902581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61009070D-04 EMin= 9.51810165D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03387971 RMS(Int)= 0.00064660 Iteration 2 RMS(Cart)= 0.00087577 RMS(Int)= 0.00007564 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00007564 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000700 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000781 Iteration 3 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000887 Iteration 4 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000962 Iteration 5 RMS(Cart)= 0.00000118 RMS(Int)= 0.00001008 Iteration 6 RMS(Cart)= 0.00000068 RMS(Int)= 0.00001035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29307 -0.00071 0.00000 -0.00114 -0.00114 2.29193 R2 2.84053 0.00002 0.00000 0.00122 0.00122 2.84176 R3 2.86027 -0.00002 0.00000 -0.00100 -0.00100 2.85927 R4 2.64012 -0.00055 0.00000 -0.00133 -0.00133 2.63880 R5 2.64056 -0.00012 0.00000 -0.00108 -0.00107 2.63950 R6 2.62121 0.00004 0.00000 0.00043 0.00043 2.62164 R7 2.04299 0.00007 0.00000 0.00014 0.00014 2.04313 R8 2.62061 0.00033 0.00000 0.00055 0.00054 2.62115 R9 3.62538 -0.00005 0.00000 -0.00033 -0.00033 3.62505 R10 2.63148 0.00028 0.00000 0.00048 0.00048 2.63196 R11 2.04398 -0.00001 0.00000 -0.00002 -0.00002 2.04396 R12 2.62103 -0.00011 0.00000 0.00030 0.00030 2.62133 R13 2.04706 -0.00000 0.00000 -0.00001 -0.00001 2.04705 R14 2.04506 0.00009 0.00000 0.00018 0.00018 2.04524 R15 2.05620 -0.00000 0.00000 -0.00004 -0.00004 2.05615 R16 2.06704 -0.00020 0.00000 -0.00068 -0.00068 2.06636 R17 2.06479 0.00005 0.00000 0.00028 0.00028 2.06506 A1 2.09598 -0.00092 0.00000 -0.00148 -0.00183 2.09415 A2 2.11659 0.00107 0.00000 0.00615 0.00580 2.12239 A3 2.06841 0.00006 0.00000 -0.00161 -0.00196 2.06645 A4 2.12175 -0.00082 0.00000 -0.00222 -0.00234 2.11942 A5 2.07126 0.00020 0.00000 0.00108 0.00098 2.07224 A6 2.08415 0.00080 0.00000 0.00382 0.00375 2.08790 A7 2.08552 -0.00045 0.00000 -0.00210 -0.00209 2.08343 A8 2.10951 0.00022 0.00000 0.00082 0.00082 2.11033 A9 2.08813 0.00022 0.00000 0.00125 0.00124 2.08938 A10 2.11904 0.00005 0.00000 0.00004 0.00004 2.11908 A11 2.08035 -0.00011 0.00000 -0.00022 -0.00021 2.08014 A12 2.08379 0.00007 0.00000 0.00018 0.00018 2.08397 A13 2.07504 0.00005 0.00000 0.00060 0.00058 2.07563 A14 2.10135 -0.00001 0.00000 -0.00005 -0.00005 2.10130 A15 2.10676 -0.00004 0.00000 -0.00052 -0.00051 2.10625 A16 2.10298 -0.00013 0.00000 -0.00015 -0.00016 2.10282 A17 2.08338 0.00011 0.00000 0.00017 0.00017 2.08356 A18 2.09676 0.00002 0.00000 -0.00001 -0.00001 2.09675 A19 2.09874 -0.00029 0.00000 -0.00182 -0.00181 2.09693 A20 2.07362 0.00035 0.00000 0.00276 0.00275 2.07637 A21 2.11083 -0.00007 0.00000 -0.00094 -0.00095 2.10988 A22 1.90425 0.00018 0.00000 0.00252 0.00251 1.90676 A23 1.92761 -0.00058 0.00000 0.00273 0.00272 1.93034 A24 1.93782 0.00041 0.00000 -0.00523 -0.00523 1.93258 A25 1.89847 0.00013 0.00000 0.00277 0.00276 1.90123 A26 1.92420 -0.00013 0.00000 -0.00010 -0.00010 1.92410 A27 1.87104 -0.00002 0.00000 -0.00261 -0.00261 1.86843 D1 -2.40856 -0.00451 0.00000 0.00000 0.00001 -2.40855 D2 0.61462 -0.00268 0.00000 0.02659 0.02658 0.64121 D3 0.66268 -0.00128 0.00000 0.04909 0.04900 0.71168 D4 -2.59733 0.00055 0.00000 0.07568 0.07558 -2.52175 D5 -0.16451 0.00169 0.00000 0.05528 0.05534 -0.10916 D6 1.92139 0.00160 0.00000 0.06192 0.06199 1.98338 D7 -2.28867 0.00146 0.00000 0.05710 0.05716 -2.23151 D8 3.04831 -0.00150 0.00000 0.00591 0.00584 3.05415 D9 -1.14897 -0.00159 0.00000 0.01255 0.01249 -1.13649 D10 0.92414 -0.00173 0.00000 0.00773 0.00766 0.93181 D11 3.04856 0.00083 0.00000 0.01197 0.01197 3.06053 D12 -0.08614 0.00098 0.00000 0.01580 0.01580 -0.07033 D13 0.02623 -0.00098 0.00000 -0.01463 -0.01465 0.01158 D14 -3.10846 -0.00082 0.00000 -0.01080 -0.01082 -3.11928 D15 -3.07323 -0.00074 0.00000 -0.01285 -0.01290 -3.08613 D16 0.06661 -0.00093 0.00000 -0.01518 -0.01522 0.05138 D17 -0.04745 0.00094 0.00000 0.01274 0.01277 -0.03468 D18 3.09239 0.00075 0.00000 0.01041 0.01045 3.10284 D19 0.00622 0.00042 0.00000 0.00747 0.00747 0.01369 D20 -3.13190 0.00029 0.00000 0.00502 0.00502 -3.12688 D21 3.14100 0.00026 0.00000 0.00369 0.00368 -3.13850 D22 0.00288 0.00013 0.00000 0.00124 0.00123 0.00411 D23 -0.01755 0.00020 0.00000 0.00186 0.00186 -0.01569 D24 3.13318 -0.00009 0.00000 -0.00182 -0.00182 3.13136 D25 3.12057 0.00033 0.00000 0.00432 0.00431 3.12488 D26 -0.01189 0.00004 0.00000 0.00063 0.00063 -0.01126 D27 -0.00385 -0.00024 0.00000 -0.00390 -0.00389 -0.00774 D28 -3.13280 -0.00031 0.00000 -0.00459 -0.00459 -3.13739 D29 3.12858 0.00005 0.00000 -0.00019 -0.00019 3.12838 D30 -0.00037 -0.00002 0.00000 -0.00089 -0.00089 -0.00127 D31 0.03640 -0.00035 0.00000 -0.00351 -0.00351 0.03288 D32 -3.10340 -0.00016 0.00000 -0.00114 -0.00115 -3.10455 D33 -3.11794 -0.00028 0.00000 -0.00281 -0.00281 -3.12074 D34 0.02545 -0.00009 0.00000 -0.00044 -0.00044 0.02501 Item Value Threshold Converged? Maximum Force 0.001328 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.136736 0.001800 NO RMS Displacement 0.033969 0.001200 NO Predicted change in Energy=-1.339096D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.224595 -0.330961 3.116910 2 6 0 -0.412397 -0.104956 2.244997 3 6 0 1.057410 -0.131727 2.561762 4 6 0 1.930047 0.831494 2.051254 5 6 0 3.259432 0.823775 2.447872 6 6 0 3.745408 -0.130685 3.329208 7 6 0 2.869318 -1.087128 3.836651 8 6 0 1.530706 -1.078590 3.473015 9 1 0 0.837215 -1.797537 3.889604 10 1 0 3.240157 -1.833594 4.528534 11 1 0 4.787178 -0.126976 3.620070 12 35 0 4.447933 2.164301 1.762090 13 1 0 1.581241 1.586697 1.360640 14 6 0 -0.838274 0.235500 0.833589 15 1 0 -1.917390 0.125499 0.748119 16 1 0 -0.566057 1.265552 0.587475 17 1 0 -0.333927 -0.410665 0.110897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212837 0.000000 3 C 2.356996 1.503792 0.000000 4 C 3.526852 2.530122 1.396391 0.000000 5 C 4.678410 3.792892 2.403092 1.387310 0.000000 6 C 4.978565 4.296919 2.795408 2.419605 1.387054 7 C 4.224919 3.777258 2.412704 2.784058 2.394252 8 C 2.877055 2.496326 1.396761 2.414394 2.767382 9 H 2.645555 2.670410 2.141629 3.389044 3.849286 10 H 4.917784 4.641539 3.395427 3.867299 3.375076 11 H 6.036240 5.378372 3.877009 3.397505 2.147553 12 Br 6.343456 5.385679 4.172153 2.863519 1.918292 13 H 3.825521 2.760140 2.161036 1.081178 2.140198 14 C 2.384047 1.513062 2.591343 3.082454 4.443329 15 H 2.509879 2.135125 3.493552 4.123028 5.493290 16 H 3.062771 2.156220 2.913047 2.926020 4.276752 17 H 3.136201 2.157313 2.832024 3.230096 4.460663 6 7 8 9 10 6 C 0.000000 7 C 1.392772 0.000000 8 C 2.413319 1.387150 0.000000 9 H 3.398533 2.153353 1.082295 0.000000 10 H 2.143260 1.083253 2.146246 2.486697 0.000000 11 H 1.081619 2.155687 3.395850 4.297166 2.476112 12 Br 2.866420 4.167448 4.685490 5.767128 5.009502 13 H 3.392385 3.865115 3.401241 4.289787 4.948328 14 C 5.231859 4.951158 3.782258 4.034815 5.879403 15 H 6.228557 5.824265 4.556782 4.599440 6.688040 16 H 5.296726 5.281482 4.268227 4.717599 6.294754 17 H 5.203545 4.959800 3.902156 4.192089 5.857842 11 12 13 14 15 11 H 0.000000 12 Br 2.969365 0.000000 13 H 4.280155 2.951730 0.000000 14 C 6.288209 5.703190 2.820917 0.000000 15 H 7.298155 6.760339 3.840664 1.088069 0.000000 16 H 6.308161 5.227577 2.304736 1.093472 1.775282 17 H 6.214538 5.676536 3.036310 1.092785 1.789100 16 17 16 H 0.000000 17 H 1.758043 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9165309 0.4728864 0.3898912 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.0061900112 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.44D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000396 0.046618 0.011599 Rot= 0.999997 -0.002365 0.000139 0.000504 Ang= -0.28 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 Symmetry not 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) = -2958.54669446 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000285484 -0.003934943 -0.000946334 2 6 -0.000100141 0.004543674 -0.000122844 3 6 -0.000763475 0.001522051 0.004040216 4 6 0.000585628 -0.002065990 -0.002836449 5 6 -0.000054118 -0.000041035 -0.000022899 6 6 0.000048130 -0.000044487 0.000047078 7 6 0.000024936 0.000048459 -0.000032253 8 6 -0.000045342 -0.000035462 -0.000091224 9 1 0.000008934 -0.000008104 0.000023137 10 1 -0.000015213 0.000001336 0.000011576 11 1 -0.000005971 0.000013201 -0.000018169 12 35 0.000008462 0.000021088 -0.000002130 13 1 -0.000029627 0.000009298 -0.000029144 14 6 -0.000004165 -0.000097674 -0.000009602 15 1 -0.000010639 0.000014586 -0.000015546 16 1 0.000071046 0.000049589 0.000009742 17 1 -0.000003927 0.000004414 -0.000005157 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543674 RMS 0.001163662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003420888 RMS 0.000594888 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-04 DEPred=-1.34D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 9.0571D-01 4.3434D-01 Trust test= 1.01D+00 RLast= 1.45D-01 DXMaxT set to 5.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.01343 0.01730 0.01927 0.02089 Eigenvalues --- 0.02263 0.02376 0.02579 0.02673 0.02918 Eigenvalues --- 0.03176 0.05712 0.06179 0.12204 0.12483 Eigenvalues --- 0.13051 0.13706 0.14363 0.15102 0.15588 Eigenvalues --- 0.16761 0.19696 0.19851 0.21533 0.22189 Eigenvalues --- 0.22956 0.24027 0.26036 0.31258 0.32453 Eigenvalues --- 0.33287 0.34318 0.34842 0.35583 0.35754 Eigenvalues --- 0.35776 0.36189 0.36815 0.42933 0.43677 Eigenvalues --- 0.46088 0.47647 0.48761 0.901911000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.00212726D-06 EMin= 9.40812306D-04 Quartic linear search produced a step of 0.03224. Iteration 1 RMS(Cart)= 0.00653758 RMS(Int)= 0.00004756 Iteration 2 RMS(Cart)= 0.00004870 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29193 -0.00014 -0.00004 -0.00013 -0.00017 2.29176 R2 2.84176 0.00001 0.00004 0.00031 0.00035 2.84210 R3 2.85927 -0.00000 -0.00003 -0.00020 -0.00023 2.85904 R4 2.63880 -0.00007 -0.00004 -0.00001 -0.00006 2.63874 R5 2.63950 -0.00006 -0.00003 -0.00011 -0.00014 2.63935 R6 2.62164 -0.00002 0.00001 -0.00003 -0.00001 2.62162 R7 2.04313 0.00003 0.00000 0.00001 0.00002 2.04315 R8 2.62115 0.00004 0.00002 0.00000 0.00002 2.62117 R9 3.62505 0.00002 -0.00001 0.00012 0.00011 3.62516 R10 2.63196 0.00001 0.00002 -0.00007 -0.00006 2.63190 R11 2.04396 -0.00001 -0.00000 -0.00003 -0.00003 2.04394 R12 2.62133 0.00003 0.00001 0.00011 0.00012 2.62145 R13 2.04705 0.00000 -0.00000 0.00001 0.00001 2.04706 R14 2.04524 0.00001 0.00001 0.00002 0.00002 2.04526 R15 2.05615 0.00001 -0.00000 -0.00002 -0.00002 2.05613 R16 2.06636 0.00006 -0.00002 -0.00002 -0.00004 2.06632 R17 2.06506 -0.00000 0.00001 0.00021 0.00022 2.06528 A1 2.09415 -0.00008 -0.00006 -0.00026 -0.00033 2.09381 A2 2.12239 0.00019 0.00019 0.00070 0.00087 2.12326 A3 2.06645 -0.00008 -0.00006 -0.00043 -0.00051 2.06594 A4 2.11942 -0.00009 -0.00008 0.00018 0.00010 2.11952 A5 2.07224 0.00007 0.00003 -0.00000 0.00003 2.07226 A6 2.08790 0.00012 0.00012 -0.00007 0.00005 2.08795 A7 2.08343 -0.00005 -0.00007 0.00005 -0.00001 2.08342 A8 2.11033 -0.00000 0.00003 -0.00004 -0.00002 2.11031 A9 2.08938 0.00005 0.00004 -0.00001 0.00003 2.08941 A10 2.11908 0.00001 0.00000 0.00008 0.00008 2.11915 A11 2.08014 -0.00001 -0.00001 -0.00010 -0.00011 2.08003 A12 2.08397 0.00000 0.00001 0.00003 0.00003 2.08401 A13 2.07563 -0.00002 0.00002 -0.00017 -0.00015 2.07548 A14 2.10130 -0.00001 -0.00000 -0.00005 -0.00005 2.10125 A15 2.10625 0.00003 -0.00002 0.00022 0.00020 2.10645 A16 2.10282 0.00002 -0.00001 0.00013 0.00013 2.10295 A17 2.08356 0.00001 0.00001 0.00007 0.00007 2.08363 A18 2.09675 -0.00003 -0.00000 -0.00020 -0.00020 2.09655 A19 2.09693 -0.00007 -0.00006 -0.00002 -0.00008 2.09685 A20 2.07637 0.00006 0.00009 0.00019 0.00027 2.07665 A21 2.10988 0.00001 -0.00003 -0.00017 -0.00020 2.10968 A22 1.90676 0.00005 0.00008 0.00060 0.00068 1.90744 A23 1.93034 -0.00008 0.00009 0.00082 0.00091 1.93124 A24 1.93258 0.00001 -0.00017 -0.00146 -0.00163 1.93095 A25 1.90123 0.00002 0.00009 0.00115 0.00124 1.90247 A26 1.92410 -0.00001 -0.00000 -0.00042 -0.00043 1.92367 A27 1.86843 0.00000 -0.00008 -0.00067 -0.00075 1.86768 D1 -2.40855 -0.00342 0.00000 0.00000 0.00000 -2.40855 D2 0.64121 -0.00214 0.00086 0.00149 0.00235 0.64355 D3 0.71168 -0.00185 0.00158 0.00031 0.00189 0.71357 D4 -2.52175 -0.00057 0.00244 0.00180 0.00423 -2.51751 D5 -0.10916 0.00082 0.00178 0.01469 0.01647 -0.09269 D6 1.98338 0.00083 0.00200 0.01700 0.01900 2.00238 D7 -2.23151 0.00079 0.00184 0.01576 0.01760 -2.21391 D8 3.05415 -0.00077 0.00019 0.01438 0.01457 3.06872 D9 -1.13649 -0.00076 0.00040 0.01669 0.01709 -1.11939 D10 0.93181 -0.00080 0.00025 0.01546 0.01570 0.94751 D11 3.06053 0.00070 0.00039 0.00171 0.00209 3.06262 D12 -0.07033 0.00077 0.00051 0.00143 0.00194 -0.06839 D13 0.01158 -0.00058 -0.00047 0.00020 -0.00027 0.01131 D14 -3.11928 -0.00052 -0.00035 -0.00007 -0.00042 -3.11971 D15 -3.08613 -0.00065 -0.00042 -0.00132 -0.00174 -3.08787 D16 0.05138 -0.00074 -0.00049 -0.00155 -0.00204 0.04934 D17 -0.03468 0.00059 0.00041 0.00015 0.00056 -0.03411 D18 3.10284 0.00050 0.00034 -0.00007 0.00027 3.10310 D19 0.01369 0.00023 0.00024 -0.00031 -0.00007 0.01362 D20 -3.12688 0.00016 0.00016 0.00001 0.00017 -3.12671 D21 -3.13850 0.00017 0.00012 -0.00004 0.00008 -3.13843 D22 0.00411 0.00010 0.00004 0.00028 0.00032 0.00444 D23 -0.01569 0.00012 0.00006 0.00007 0.00013 -0.01555 D24 3.13136 -0.00004 -0.00006 0.00016 0.00011 3.13146 D25 3.12488 0.00019 0.00014 -0.00025 -0.00011 3.12477 D26 -0.01126 0.00004 0.00002 -0.00016 -0.00014 -0.01140 D27 -0.00774 -0.00012 -0.00013 0.00029 0.00016 -0.00758 D28 -3.13739 -0.00019 -0.00015 0.00038 0.00023 -3.13716 D29 3.12838 0.00004 -0.00001 0.00019 0.00019 3.12857 D30 -0.00127 -0.00003 -0.00003 0.00029 0.00026 -0.00101 D31 0.03288 -0.00024 -0.00011 -0.00040 -0.00051 0.03237 D32 -3.10455 -0.00015 -0.00004 -0.00017 -0.00021 -3.10476 D33 -3.12074 -0.00017 -0.00009 -0.00049 -0.00058 -3.12132 D34 0.02501 -0.00007 -0.00001 -0.00026 -0.00028 0.02473 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.029432 0.001800 NO RMS Displacement 0.006538 0.001200 NO Predicted change in Energy=-1.267597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.225274 -0.331433 3.117143 2 6 0 -0.413136 -0.104353 2.245577 3 6 0 1.056695 -0.130028 2.563192 4 6 0 1.928904 0.834050 2.053652 5 6 0 3.258606 0.825612 2.449165 6 6 0 3.745362 -0.130304 3.328506 7 6 0 2.869623 -1.087591 3.834878 8 6 0 1.530715 -1.078661 3.472111 9 1 0 0.837785 -1.798590 3.887969 10 1 0 3.240807 -1.835162 4.525388 11 1 0 4.787358 -0.126955 3.618513 12 35 0 4.446390 2.167603 1.764839 13 1 0 1.579547 1.590371 1.364526 14 6 0 -0.837652 0.233948 0.833369 15 1 0 -1.918278 0.138023 0.750187 16 1 0 -0.550483 1.257939 0.579186 17 1 0 -0.343565 -0.424470 0.114486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212749 0.000000 3 C 2.356864 1.503976 0.000000 4 C 3.526783 2.530334 1.396362 0.000000 5 C 4.678688 3.793148 2.403052 1.387303 0.000000 6 C 4.979192 4.297269 2.795467 2.419660 1.387065 7 C 4.225530 3.777453 2.412638 2.783959 2.394129 8 C 2.877469 2.496442 1.396686 2.414341 2.767359 9 H 2.646306 2.670711 2.141742 3.389109 3.849281 10 H 4.918357 4.641610 3.395297 3.867204 3.375017 11 H 6.036963 5.378718 3.877055 3.397511 2.147520 12 Br 6.343632 5.385897 4.172110 2.863479 1.918352 13 H 3.825182 2.760277 2.161006 1.081187 2.140219 14 C 2.384434 1.512941 2.591007 3.082701 4.442993 15 H 2.510603 2.135507 3.494181 4.121199 5.491760 16 H 3.069637 2.156748 2.906158 2.915663 4.265312 17 H 3.130816 2.156122 2.836121 3.241658 4.470913 6 7 8 9 10 6 C 0.000000 7 C 1.392742 0.000000 8 C 2.413434 1.387211 0.000000 9 H 3.398556 2.153301 1.082307 0.000000 10 H 2.143278 1.083256 2.146183 2.486394 0.000000 11 H 1.081605 2.155769 3.396012 4.297219 2.476331 12 Br 2.866509 4.167439 4.685527 5.767183 5.009610 13 H 3.392447 3.865025 3.401181 4.289876 4.948243 14 C 5.230909 4.949688 3.780881 4.033470 5.877588 15 H 6.228688 5.825929 4.559029 4.603481 6.690423 16 H 5.285855 5.272397 4.261467 4.713566 6.285989 17 H 5.209201 4.960405 3.900581 4.186044 5.856093 11 12 13 14 15 11 H 0.000000 12 Br 2.969404 0.000000 13 H 4.280153 2.951649 0.000000 14 C 6.287131 5.703311 2.822209 0.000000 15 H 7.298154 6.757049 3.836862 1.088059 0.000000 16 H 6.296664 5.215553 2.294406 1.093451 1.776040 17 H 6.220376 5.690884 3.052956 1.092899 1.788920 16 17 16 H 0.000000 17 H 1.757629 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9168359 0.4728230 0.3899144 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.0067815552 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000197 0.003745 0.000504 Rot= 1.000000 -0.000419 0.000048 -0.000278 Ang= -0.06 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 Symmetry not 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) = -2958.54669589 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000144412 -0.003889722 -0.000927237 2 6 0.000096336 0.004473619 -0.000081177 3 6 -0.000813131 0.001461824 0.003833105 4 6 0.000611203 -0.002045605 -0.002817934 5 6 -0.000042359 0.000006562 -0.000011054 6 6 0.000020598 -0.000018751 0.000017696 7 6 -0.000007251 0.000019329 -0.000004114 8 6 0.000008274 -0.000015173 -0.000001292 9 1 0.000001477 0.000000831 0.000001848 10 1 -0.000000812 -0.000003165 -0.000000188 11 1 -0.000002484 0.000003157 -0.000006004 12 35 0.000006112 0.000003782 0.000002290 13 1 -0.000004369 0.000005793 -0.000004400 14 6 -0.000004038 -0.000012566 -0.000001672 15 1 -0.000006530 0.000004180 -0.000011150 16 1 0.000005254 0.000009022 0.000003173 17 1 -0.000012694 -0.000003118 0.000008109 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473619 RMS 0.001137886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003373917 RMS 0.000585746 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.43D-06 DEPred=-1.27D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 9.0571D-01 1.2532D-01 Trust test= 1.13D+00 RLast= 4.18D-02 DXMaxT set to 5.39D-01 ITU= 1 1 0 Eigenvalues --- 0.00077 0.01380 0.01732 0.01928 0.02093 Eigenvalues --- 0.02267 0.02376 0.02585 0.02679 0.02917 Eigenvalues --- 0.03167 0.05727 0.06181 0.12182 0.12482 Eigenvalues --- 0.13067 0.13704 0.14291 0.15084 0.15586 Eigenvalues --- 0.16749 0.19700 0.19895 0.21508 0.22261 Eigenvalues --- 0.22953 0.24071 0.26249 0.31289 0.32463 Eigenvalues --- 0.33379 0.34317 0.34893 0.35608 0.35770 Eigenvalues --- 0.35800 0.36198 0.36959 0.43056 0.43797 Eigenvalues --- 0.46097 0.47642 0.48745 0.898931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.06788448D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34624 -0.34624 Iteration 1 RMS(Cart)= 0.00222992 RMS(Int)= 0.00000582 Iteration 2 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29176 -0.00003 -0.00006 0.00001 -0.00005 2.29172 R2 2.84210 0.00001 0.00012 -0.00006 0.00006 2.84216 R3 2.85904 0.00001 -0.00008 0.00005 -0.00003 2.85901 R4 2.63874 -0.00003 -0.00002 -0.00000 -0.00002 2.63872 R5 2.63935 -0.00001 -0.00005 0.00006 0.00001 2.63936 R6 2.62162 -0.00002 -0.00000 -0.00004 -0.00004 2.62158 R7 2.04315 0.00001 0.00001 0.00001 0.00002 2.04317 R8 2.62117 0.00003 0.00001 0.00002 0.00003 2.62120 R9 3.62516 0.00001 0.00004 -0.00001 0.00003 3.62519 R10 2.63190 0.00001 -0.00002 -0.00001 -0.00003 2.63187 R11 2.04394 -0.00000 -0.00001 -0.00000 -0.00001 2.04393 R12 2.62145 -0.00000 0.00004 -0.00003 0.00001 2.62146 R13 2.04706 0.00000 0.00000 0.00000 0.00001 2.04706 R14 2.04526 -0.00000 0.00001 -0.00001 0.00000 2.04527 R15 2.05613 0.00001 -0.00001 0.00002 0.00001 2.05614 R16 2.06632 0.00001 -0.00001 -0.00002 -0.00004 2.06628 R17 2.06528 -0.00001 0.00007 -0.00002 0.00005 2.06533 A1 2.09381 -0.00002 -0.00012 0.00011 -0.00000 2.09381 A2 2.12326 0.00002 0.00030 -0.00023 0.00007 2.12333 A3 2.06594 0.00002 -0.00017 0.00012 -0.00005 2.06589 A4 2.11952 0.00001 0.00004 0.00015 0.00018 2.11970 A5 2.07226 -0.00000 0.00001 -0.00013 -0.00012 2.07214 A6 2.08795 0.00009 0.00002 -0.00006 -0.00004 2.08791 A7 2.08342 -0.00004 -0.00000 0.00003 0.00003 2.08345 A8 2.11031 0.00002 -0.00001 -0.00001 -0.00001 2.11030 A9 2.08941 0.00002 0.00001 -0.00003 -0.00002 2.08939 A10 2.11915 0.00000 0.00003 0.00000 0.00003 2.11918 A11 2.08003 0.00001 -0.00004 0.00005 0.00001 2.08004 A12 2.08401 -0.00001 0.00001 -0.00005 -0.00004 2.08396 A13 2.07548 0.00001 -0.00005 -0.00001 -0.00006 2.07542 A14 2.10125 -0.00001 -0.00002 -0.00002 -0.00004 2.10121 A15 2.10645 0.00000 0.00007 0.00003 0.00010 2.10655 A16 2.10295 0.00000 0.00004 -0.00001 0.00003 2.10298 A17 2.08363 0.00000 0.00002 0.00000 0.00003 2.08365 A18 2.09655 -0.00000 -0.00007 0.00001 -0.00006 2.09649 A19 2.09685 -0.00004 -0.00003 0.00004 0.00001 2.09686 A20 2.07665 0.00002 0.00010 -0.00006 0.00004 2.07669 A21 2.10968 0.00002 -0.00007 0.00002 -0.00005 2.10963 A22 1.90744 0.00002 0.00024 -0.00004 0.00019 1.90763 A23 1.93124 -0.00001 0.00031 0.00015 0.00046 1.93171 A24 1.93095 -0.00000 -0.00057 -0.00006 -0.00062 1.93033 A25 1.90247 -0.00000 0.00043 -0.00008 0.00035 1.90282 A26 1.92367 -0.00001 -0.00015 -0.00010 -0.00025 1.92343 A27 1.86768 0.00001 -0.00026 0.00013 -0.00013 1.86755 D1 -2.40855 -0.00337 0.00000 0.00000 -0.00000 -2.40855 D2 0.64355 -0.00214 0.00081 -0.00056 0.00026 0.64381 D3 0.71357 -0.00182 0.00065 -0.00008 0.00058 0.71415 D4 -2.51751 -0.00059 0.00147 -0.00063 0.00084 -2.51668 D5 -0.09269 0.00079 0.00570 0.00000 0.00571 -0.08698 D6 2.00238 0.00079 0.00658 -0.00003 0.00655 2.00893 D7 -2.21391 0.00080 0.00610 0.00019 0.00629 -2.20762 D8 3.06872 -0.00079 0.00504 0.00007 0.00512 3.07384 D9 -1.11939 -0.00079 0.00592 0.00004 0.00596 -1.11343 D10 0.94751 -0.00078 0.00544 0.00026 0.00570 0.95320 D11 3.06262 0.00066 0.00073 -0.00066 0.00007 3.06269 D12 -0.06839 0.00074 0.00067 -0.00040 0.00028 -0.06812 D13 0.01131 -0.00057 -0.00009 -0.00009 -0.00019 0.01112 D14 -3.11971 -0.00050 -0.00015 0.00017 0.00002 -3.11969 D15 -3.08787 -0.00063 -0.00060 0.00052 -0.00009 -3.08796 D16 0.04934 -0.00071 -0.00071 0.00049 -0.00022 0.04912 D17 -0.03411 0.00058 0.00020 -0.00002 0.00018 -0.03393 D18 3.10310 0.00049 0.00009 -0.00005 0.00005 3.10315 D19 0.01362 0.00023 -0.00003 0.00016 0.00014 0.01376 D20 -3.12671 0.00016 0.00006 0.00011 0.00017 -3.12654 D21 -3.13843 0.00016 0.00003 -0.00009 -0.00007 -3.13849 D22 0.00444 0.00008 0.00011 -0.00015 -0.00003 0.00440 D23 -0.01555 0.00011 0.00005 -0.00012 -0.00007 -0.01563 D24 3.13146 -0.00004 0.00004 -0.00011 -0.00008 3.13139 D25 3.12477 0.00019 -0.00004 -0.00007 -0.00011 3.12466 D26 -0.01140 0.00004 -0.00005 -0.00006 -0.00011 -0.01151 D27 -0.00758 -0.00012 0.00006 0.00000 0.00006 -0.00752 D28 -3.13716 -0.00019 0.00008 -0.00007 0.00001 -3.13715 D29 3.12857 0.00004 0.00006 -0.00000 0.00006 3.12863 D30 -0.00101 -0.00004 0.00009 -0.00007 0.00001 -0.00099 D31 0.03237 -0.00023 -0.00018 0.00006 -0.00011 0.03226 D32 -3.10476 -0.00014 -0.00007 0.00009 0.00002 -3.10474 D33 -3.12132 -0.00015 -0.00020 0.00014 -0.00006 -3.12139 D34 0.02473 -0.00007 -0.00010 0.00016 0.00007 0.02480 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.009337 0.001800 NO RMS Displacement 0.002230 0.001200 NO Predicted change in Energy=-1.092792D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.225262 -0.331873 3.117130 2 6 0 -0.413215 -0.104306 2.245640 3 6 0 1.056656 -0.129692 2.563234 4 6 0 1.928789 0.834655 2.054108 5 6 0 3.258459 0.826221 2.449648 6 6 0 3.745385 -0.130062 3.328522 7 6 0 2.869742 -1.087661 3.834423 8 6 0 1.530832 -1.078748 3.471636 9 1 0 0.838030 -1.798967 3.887207 10 1 0 3.240968 -1.835545 4.524577 11 1 0 4.787393 -0.126681 3.618461 12 35 0 4.446069 2.168782 1.766088 13 1 0 1.579335 1.591325 1.365400 14 6 0 -0.837729 0.233580 0.833350 15 1 0 -1.918876 0.142594 0.751329 16 1 0 -0.545542 1.255429 0.576364 17 1 0 -0.347630 -0.429052 0.115568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212724 0.000000 3 C 2.356868 1.504005 0.000000 4 C 3.526874 2.530478 1.396349 0.000000 5 C 4.678725 3.793243 2.403042 1.387280 0.000000 6 C 4.979231 4.297354 2.795520 2.419676 1.387081 7 C 4.225492 3.777437 2.412656 2.783921 2.394086 8 C 2.877421 2.496382 1.396691 2.414305 2.767320 9 H 2.646235 2.670624 2.141770 3.389096 3.849242 10 H 4.918246 4.641529 3.395293 3.867169 3.375001 11 H 6.037007 5.378797 3.877101 3.397496 2.147507 12 Br 6.343704 5.386051 4.172116 2.863486 1.918370 13 H 3.825312 2.760479 2.160995 1.081197 2.140195 14 C 2.384443 1.512925 2.590977 3.083044 4.443242 15 H 2.510624 2.135635 3.494414 4.120765 5.491487 16 H 3.071976 2.157052 2.904006 2.912575 4.261905 17 H 3.128747 2.155683 2.837729 3.246071 4.475212 6 7 8 9 10 6 C 0.000000 7 C 1.392725 0.000000 8 C 2.413448 1.387218 0.000000 9 H 3.398542 2.153276 1.082308 0.000000 10 H 2.143281 1.083259 2.146156 2.486300 0.000000 11 H 1.081599 2.155807 3.396053 4.297235 2.476427 12 Br 2.866503 4.167402 4.685505 5.767159 5.009607 13 H 3.392461 3.864996 3.401158 4.289887 4.948217 14 C 5.230971 4.949491 3.780588 4.033046 5.877261 15 H 6.228974 5.826650 4.559850 4.604771 6.691368 16 H 5.282614 5.269648 4.259379 4.712249 6.283324 17 H 5.212029 4.961364 3.900502 4.184222 5.856246 11 12 13 14 15 11 H 0.000000 12 Br 2.969333 0.000000 13 H 4.280124 2.951639 0.000000 14 C 6.287179 5.703817 2.822897 0.000000 15 H 7.298423 6.756308 3.835803 1.088064 0.000000 16 H 6.293232 5.212086 2.291398 1.093430 1.776249 17 H 6.223355 5.696710 3.058954 1.092927 1.788794 16 17 16 H 0.000000 17 H 1.757549 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170247 0.4727809 0.3899059 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 695.0033762396 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.43D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000387 0.001398 0.000029 Rot= 1.000000 -0.000170 0.000039 -0.000103 Ang= -0.02 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) = -2958.54669600 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000126136 -0.003881439 -0.000899071 2 6 0.000113182 0.004473016 -0.000116602 3 6 -0.000817188 0.001424032 0.003825461 4 6 0.000588864 -0.002013169 -0.002820385 5 6 -0.000012748 0.000001804 -0.000003800 6 6 0.000006938 0.000001957 -0.000000302 7 6 -0.000010688 -0.000001107 0.000000469 8 6 0.000015232 -0.000003770 0.000013380 9 1 -0.000000557 0.000001893 -0.000002061 10 1 0.000002142 -0.000001507 -0.000001353 11 1 -0.000001046 -0.000000815 0.000001114 12 35 0.000001773 -0.000000143 0.000000549 13 1 0.000003016 0.000000245 0.000001966 14 6 -0.000005477 0.000003190 0.000001551 15 1 -0.000000593 -0.000000640 -0.000004030 16 1 -0.000002946 -0.000001891 0.000001970 17 1 -0.000006041 -0.000001656 0.000001144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473016 RMS 0.001134218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003364850 RMS 0.000584143 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.18D-07 DEPred=-1.09D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.45D-02 DXMaxT set to 5.39D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00070 0.01361 0.01727 0.01927 0.02090 Eigenvalues --- 0.02263 0.02378 0.02582 0.02693 0.02922 Eigenvalues --- 0.03185 0.05743 0.06178 0.12216 0.12485 Eigenvalues --- 0.13056 0.13683 0.14405 0.15062 0.15560 Eigenvalues --- 0.16747 0.19684 0.19857 0.21545 0.22189 Eigenvalues --- 0.22954 0.24073 0.26399 0.31293 0.32451 Eigenvalues --- 0.33164 0.34362 0.34978 0.35591 0.35769 Eigenvalues --- 0.35772 0.36200 0.37083 0.43230 0.43879 Eigenvalues --- 0.46095 0.47521 0.48768 0.897871000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.12508052D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27452 -0.32476 0.05023 Iteration 1 RMS(Cart)= 0.00030118 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29172 -0.00000 -0.00000 0.00001 0.00000 2.29172 R2 2.84216 0.00001 -0.00000 0.00001 0.00000 2.84216 R3 2.85901 0.00000 0.00000 -0.00001 -0.00000 2.85901 R4 2.63872 -0.00001 -0.00000 0.00001 0.00001 2.63873 R5 2.63936 -0.00001 0.00001 0.00002 0.00003 2.63940 R6 2.62158 -0.00001 -0.00001 -0.00000 -0.00002 2.62156 R7 2.04317 -0.00000 0.00000 -0.00001 -0.00000 2.04316 R8 2.62120 0.00002 0.00001 -0.00001 -0.00000 2.62120 R9 3.62519 0.00000 0.00000 0.00001 0.00001 3.62520 R10 2.63187 0.00002 -0.00001 0.00001 0.00001 2.63188 R11 2.04393 -0.00000 -0.00000 -0.00000 -0.00000 2.04392 R12 2.62146 -0.00001 -0.00000 -0.00002 -0.00002 2.62144 R13 2.04706 0.00000 0.00000 0.00000 0.00000 2.04707 R14 2.04527 -0.00000 -0.00000 -0.00000 -0.00000 2.04526 R15 2.05614 0.00000 0.00000 -0.00000 0.00000 2.05615 R16 2.06628 -0.00000 -0.00001 -0.00001 -0.00001 2.06627 R17 2.06533 -0.00000 0.00000 -0.00000 0.00000 2.06534 A1 2.09381 -0.00003 0.00002 -0.00006 -0.00005 2.09376 A2 2.12333 0.00002 -0.00003 -0.00002 -0.00005 2.12328 A3 2.06589 0.00003 0.00001 0.00008 0.00009 2.06598 A4 2.11970 0.00001 0.00004 0.00000 0.00005 2.11975 A5 2.07214 -0.00000 -0.00003 0.00002 -0.00001 2.07213 A6 2.08791 0.00009 -0.00001 -0.00002 -0.00004 2.08788 A7 2.08345 -0.00005 0.00001 0.00001 0.00002 2.08346 A8 2.11030 0.00002 -0.00000 0.00001 0.00001 2.11031 A9 2.08939 0.00002 -0.00001 -0.00002 -0.00003 2.08936 A10 2.11918 -0.00000 0.00000 0.00001 0.00001 2.11920 A11 2.08004 0.00000 0.00001 -0.00001 0.00000 2.08004 A12 2.08396 -0.00000 -0.00001 -0.00000 -0.00001 2.08395 A13 2.07542 0.00002 -0.00001 -0.00001 -0.00002 2.07540 A14 2.10121 -0.00001 -0.00001 0.00002 0.00001 2.10122 A15 2.10655 -0.00001 0.00002 -0.00001 0.00000 2.10655 A16 2.10298 -0.00000 0.00000 0.00000 0.00000 2.10299 A17 2.08365 0.00000 0.00000 -0.00001 -0.00001 2.08364 A18 2.09649 0.00000 -0.00001 0.00001 0.00001 2.09650 A19 2.09686 -0.00004 0.00001 0.00001 0.00002 2.09688 A20 2.07669 0.00002 -0.00000 -0.00002 -0.00003 2.07666 A21 2.10963 0.00002 -0.00000 0.00001 0.00001 2.10964 A22 1.90763 0.00000 0.00002 -0.00000 0.00002 1.90764 A23 1.93171 -0.00000 0.00008 -0.00001 0.00007 1.93178 A24 1.93033 0.00000 -0.00009 0.00003 -0.00006 1.93027 A25 1.90282 -0.00000 0.00003 0.00000 0.00004 1.90285 A26 1.92343 -0.00001 -0.00005 -0.00003 -0.00008 1.92335 A27 1.86755 0.00000 0.00000 0.00001 0.00001 1.86756 D1 -2.40855 -0.00336 -0.00000 0.00000 -0.00000 -2.40856 D2 0.64381 -0.00214 -0.00005 -0.00003 -0.00008 0.64373 D3 0.71415 -0.00181 0.00006 -0.00001 0.00006 0.71420 D4 -2.51668 -0.00059 0.00002 -0.00004 -0.00002 -2.51670 D5 -0.08698 0.00079 0.00074 -0.00000 0.00073 -0.08625 D6 2.00893 0.00079 0.00084 -0.00001 0.00083 2.00976 D7 -2.20762 0.00079 0.00084 0.00001 0.00086 -2.20676 D8 3.07384 -0.00079 0.00067 0.00000 0.00068 3.07451 D9 -1.11343 -0.00079 0.00078 -0.00000 0.00078 -1.11266 D10 0.95320 -0.00079 0.00078 0.00002 0.00080 0.95400 D11 3.06269 0.00066 -0.00009 0.00003 -0.00006 3.06263 D12 -0.06812 0.00073 -0.00002 -0.00000 -0.00002 -0.06814 D13 0.01112 -0.00057 -0.00004 0.00005 0.00001 0.01113 D14 -3.11969 -0.00050 0.00003 0.00002 0.00005 -3.11964 D15 -3.08796 -0.00063 0.00006 -0.00003 0.00003 -3.08793 D16 0.04912 -0.00071 0.00004 0.00002 0.00006 0.04918 D17 -0.03393 0.00057 0.00002 -0.00006 -0.00004 -0.03397 D18 3.10315 0.00049 -0.00000 -0.00001 -0.00001 3.10314 D19 0.01376 0.00023 0.00004 -0.00003 0.00001 0.01376 D20 -3.12654 0.00015 0.00004 -0.00002 0.00002 -3.12652 D21 -3.13849 0.00016 -0.00002 -0.00000 -0.00003 -3.13852 D22 0.00440 0.00008 -0.00003 0.00001 -0.00002 0.00438 D23 -0.01563 0.00012 -0.00003 0.00001 -0.00001 -0.01564 D24 3.13139 -0.00004 -0.00003 0.00002 -0.00000 3.13138 D25 3.12466 0.00019 -0.00002 0.00000 -0.00002 3.12464 D26 -0.01151 0.00004 -0.00002 0.00001 -0.00001 -0.01152 D27 -0.00752 -0.00012 0.00001 -0.00002 -0.00001 -0.00753 D28 -3.13715 -0.00019 -0.00001 -0.00002 -0.00003 -3.13718 D29 3.12863 0.00004 0.00001 -0.00003 -0.00002 3.12861 D30 -0.00099 -0.00004 -0.00001 -0.00003 -0.00004 -0.00104 D31 0.03226 -0.00023 -0.00001 0.00004 0.00003 0.03229 D32 -3.10474 -0.00014 0.00002 -0.00001 0.00001 -3.10473 D33 -3.12139 -0.00015 0.00001 0.00005 0.00006 -3.12133 D34 0.02480 -0.00007 0.00003 -0.00000 0.00003 0.02483 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000301 0.001200 YES Predicted change in Energy=-2.011235D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2127 -DE/DX = 0.0 ! ! R2 R(2,3) 1.504 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5129 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3967 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9184 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3927 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3872 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9664 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.6577 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.3667 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.4501 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.725 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6286 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3726 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.9112 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.7133 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4203 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1774 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4022 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9126 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3904 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6963 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.492 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3845 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.12 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1414 -DE/DX = 0.0 ! ! A20 A(3,8,9) 118.9853 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.8728 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.2991 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.6787 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.5997 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.0233 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.2044 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.0027 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -137.9999 -DE/DX = -0.0034 ! ! D2 D(1,2,3,8) 36.8876 -DE/DX = -0.0021 ! ! D3 D(14,2,3,4) 40.9175 -DE/DX = -0.0018 ! ! D4 D(14,2,3,8) -144.1949 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) -4.9838 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 115.1032 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -126.4872 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) 176.118 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -63.7951 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 54.6146 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 175.4792 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -3.9028 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.6371 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) -178.7449 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -176.9271 -DE/DX = -0.0006 ! ! D16 D(2,3,8,9) 2.8146 -DE/DX = -0.0007 ! ! D17 D(4,3,8,7) -1.9443 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 177.7974 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.7881 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.1373 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -179.8223 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 0.2523 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.8954 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4152 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.0298 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.6595 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.431 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.7454 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.2574 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.057 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.8484 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -177.8884 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -178.8423 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 1.4209 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01388037 RMS(Int)= 0.00898806 Iteration 2 RMS(Cart)= 0.00018588 RMS(Int)= 0.00898666 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00898666 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898666 Iteration 1 RMS(Cart)= 0.00796296 RMS(Int)= 0.00516081 Iteration 2 RMS(Cart)= 0.00456969 RMS(Int)= 0.00575679 Iteration 3 RMS(Cart)= 0.00262205 RMS(Int)= 0.00653930 Iteration 4 RMS(Cart)= 0.00150445 RMS(Int)= 0.00708696 Iteration 5 RMS(Cart)= 0.00086320 RMS(Int)= 0.00742607 Iteration 6 RMS(Cart)= 0.00049527 RMS(Int)= 0.00762766 Iteration 7 RMS(Cart)= 0.00028417 RMS(Int)= 0.00774544 Iteration 8 RMS(Cart)= 0.00016305 RMS(Int)= 0.00781367 Iteration 9 RMS(Cart)= 0.00009355 RMS(Int)= 0.00785304 Iteration 10 RMS(Cart)= 0.00005368 RMS(Int)= 0.00787569 Iteration 11 RMS(Cart)= 0.00003080 RMS(Int)= 0.00788871 Iteration 12 RMS(Cart)= 0.00001767 RMS(Int)= 0.00789619 Iteration 13 RMS(Cart)= 0.00001014 RMS(Int)= 0.00790048 Iteration 14 RMS(Cart)= 0.00000582 RMS(Int)= 0.00790295 Iteration 15 RMS(Cart)= 0.00000334 RMS(Int)= 0.00790436 Iteration 16 RMS(Cart)= 0.00000192 RMS(Int)= 0.00790517 Iteration 17 RMS(Cart)= 0.00000110 RMS(Int)= 0.00790564 Iteration 18 RMS(Cart)= 0.00000063 RMS(Int)= 0.00790590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.218483 -0.246392 3.137043 2 6 0 -0.410924 -0.099205 2.244009 3 6 0 1.061810 -0.137565 2.546752 4 6 0 1.931454 0.841850 2.061493 5 6 0 3.259556 0.834641 2.462150 6 6 0 3.747771 -0.130182 3.330235 7 6 0 2.873528 -1.095234 3.823148 8 6 0 1.536116 -1.087574 3.454780 9 1 0 0.843947 -1.811885 3.864253 10 1 0 3.244039 -1.847045 4.509411 11 1 0 4.788336 -0.125051 3.625283 12 35 0 4.442280 2.194034 1.803770 13 1 0 1.580932 1.608845 1.384841 14 6 0 -0.845312 0.213132 0.828820 15 1 0 -1.930333 0.160213 0.765788 16 1 0 -0.519697 1.215504 0.537219 17 1 0 -0.391616 -0.488086 0.123692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212982 0.000000 3 C 2.357971 1.504018 0.000000 4 C 3.501883 2.530935 1.396786 0.000000 5 C 4.655851 3.793689 2.404668 1.387239 0.000000 6 C 4.971369 4.298325 2.797908 2.419413 1.386654 7 C 4.235071 3.778013 2.414257 2.782665 2.392854 8 C 2.897647 2.496759 1.397139 2.412513 2.765949 9 H 2.689465 2.670798 2.141639 3.387465 3.847747 10 H 4.935544 4.641740 3.396539 3.865920 3.373864 11 H 6.027851 5.379674 3.879482 3.397368 2.147337 12 Br 6.306943 5.385754 4.173243 2.863402 1.918397 13 H 3.787987 2.760995 2.160897 1.081206 2.139571 14 C 2.382921 1.512946 2.590636 3.102450 4.461388 15 H 2.508965 2.135658 3.494771 4.129997 5.501586 16 H 3.063418 2.157179 2.893127 2.910528 4.258306 17 H 3.134072 2.155769 2.847197 3.304611 4.533106 6 7 8 9 10 6 C 0.000000 7 C 1.392332 0.000000 8 C 2.413200 1.387237 0.000000 9 H 3.397866 2.152783 1.082308 0.000000 10 H 2.142853 1.083261 2.146170 2.485539 0.000000 11 H 1.081598 2.155666 3.395948 4.296594 2.476247 12 Br 2.866081 4.166312 4.684077 5.765498 5.008652 13 H 3.391750 3.863701 3.399608 4.288592 4.946922 14 C 5.241312 4.950514 3.776069 4.020963 5.874851 15 H 6.237113 5.831010 4.561131 4.602856 6.694619 16 H 5.274761 5.258405 4.247670 4.700400 6.270824 17 H 5.248289 4.971496 3.895084 4.155821 5.856560 11 12 13 14 15 11 H 0.000000 12 Br 2.969145 0.000000 13 H 4.279418 2.950467 0.000000 14 C 6.298616 5.730020 2.853741 0.000000 15 H 7.307435 6.769345 3.848473 1.088138 0.000000 16 H 6.285575 5.213721 2.299092 1.093529 1.776451 17 H 6.262974 5.777801 3.143018 1.093046 1.788918 16 17 16 H 0.000000 17 H 1.757734 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9042943 0.4728553 0.3910373 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9077117795 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.42D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.009726 0.054828 0.005862 Rot= 0.999993 -0.003700 0.001016 -0.000368 Ang= -0.44 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) = -2958.54570149 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001023794 -0.006221838 -0.001136336 2 6 -0.000910073 0.010562905 -0.000317140 3 6 0.000071981 0.000976174 0.006806919 4 6 -0.000168540 -0.002479719 -0.004242170 5 6 -0.000089512 0.000067899 0.000058880 6 6 0.000177211 0.000092595 0.000168750 7 6 -0.000148908 -0.000195548 0.000133486 8 6 -0.000164195 -0.000588016 -0.000971158 9 1 0.000115945 -0.000194366 0.000106498 10 1 -0.000043753 0.000000871 0.000025401 11 1 -0.000003024 -0.000042811 -0.000035781 12 35 -0.000069391 -0.000007258 -0.000001038 13 1 -0.000021312 0.000000539 -0.000151573 14 6 0.000053170 -0.001949756 -0.000437617 15 1 0.000007188 -0.000015053 -0.000085623 16 1 0.000210063 -0.000148242 0.000316779 17 1 -0.000040645 0.000141621 -0.000238276 ------------------------------------------------------------------- Cartesian Forces: Max 0.010562905 RMS 0.002127521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004725692 RMS 0.000897207 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00070 0.01367 0.01728 0.01926 0.02090 Eigenvalues --- 0.02263 0.02378 0.02583 0.02693 0.02923 Eigenvalues --- 0.03198 0.05743 0.06178 0.12216 0.12485 Eigenvalues --- 0.13054 0.13683 0.14402 0.15059 0.15560 Eigenvalues --- 0.16746 0.19636 0.19833 0.21527 0.22179 Eigenvalues --- 0.22950 0.24061 0.26376 0.31283 0.32434 Eigenvalues --- 0.33159 0.34363 0.34976 0.35588 0.35764 Eigenvalues --- 0.35771 0.36199 0.37076 0.43218 0.43859 Eigenvalues --- 0.46091 0.47517 0.48767 0.897861000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.77596027D-04 EMin= 6.97489487D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03950444 RMS(Int)= 0.00101420 Iteration 2 RMS(Cart)= 0.00124688 RMS(Int)= 0.00008173 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00008172 Iteration 1 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000722 Iteration 2 RMS(Cart)= 0.00000643 RMS(Int)= 0.00000805 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00000915 Iteration 4 RMS(Cart)= 0.00000213 RMS(Int)= 0.00000992 Iteration 5 RMS(Cart)= 0.00000122 RMS(Int)= 0.00001039 Iteration 6 RMS(Cart)= 0.00000070 RMS(Int)= 0.00001068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29220 -0.00076 0.00000 -0.00133 -0.00133 2.29087 R2 2.84218 0.00011 0.00000 0.00181 0.00181 2.84399 R3 2.85905 -0.00006 0.00000 -0.00126 -0.00126 2.85780 R4 2.63954 -0.00061 0.00000 -0.00136 -0.00135 2.63820 R5 2.64021 -0.00013 0.00000 -0.00090 -0.00089 2.63932 R6 2.62150 0.00003 0.00000 0.00018 0.00018 2.62168 R7 2.04318 0.00010 0.00000 0.00021 0.00021 2.04339 R8 2.62040 0.00037 0.00000 0.00068 0.00066 2.62106 R9 3.62525 -0.00005 0.00000 -0.00011 -0.00011 3.62514 R10 2.63113 0.00030 0.00000 0.00054 0.00053 2.63165 R11 2.04392 -0.00001 0.00000 -0.00008 -0.00008 2.04385 R12 2.62150 -0.00010 0.00000 0.00018 0.00018 2.62168 R13 2.04707 0.00000 0.00000 0.00003 0.00003 2.04710 R14 2.04526 0.00010 0.00000 0.00019 0.00019 2.04545 R15 2.05628 -0.00000 0.00000 -0.00003 -0.00003 2.05625 R16 2.06647 -0.00016 0.00000 -0.00071 -0.00071 2.06576 R17 2.06556 0.00005 0.00000 0.00043 0.00043 2.06599 A1 2.09512 -0.00082 0.00000 -0.00177 -0.00215 2.09296 A2 2.12065 0.00104 0.00000 0.00594 0.00556 2.12620 A3 2.06541 -0.00002 0.00000 -0.00114 -0.00152 2.06389 A4 2.11980 -0.00104 0.00000 -0.00235 -0.00248 2.11732 A5 2.07212 0.00037 0.00000 0.00181 0.00168 2.07380 A6 2.08428 0.00088 0.00000 0.00368 0.00359 2.08787 A7 2.08527 -0.00048 0.00000 -0.00200 -0.00199 2.08329 A8 2.10946 0.00022 0.00000 0.00086 0.00085 2.11032 A9 2.08841 0.00025 0.00000 0.00111 0.00110 2.08951 A10 2.11940 0.00004 0.00000 0.00023 0.00022 2.11962 A11 2.07994 -0.00011 0.00000 -0.00026 -0.00025 2.07969 A12 2.08384 0.00007 0.00000 0.00004 0.00004 2.08388 A13 2.07467 0.00005 0.00000 0.00031 0.00029 2.07497 A14 2.10157 -0.00001 0.00000 0.00005 0.00006 2.10162 A15 2.10690 -0.00004 0.00000 -0.00033 -0.00033 2.10658 A16 2.10309 -0.00013 0.00000 0.00002 0.00002 2.10311 A17 2.08353 0.00011 0.00000 0.00013 0.00013 2.08366 A18 2.09648 0.00002 0.00000 -0.00014 -0.00014 2.09634 A19 2.09859 -0.00032 0.00000 -0.00178 -0.00176 2.09682 A20 2.07582 0.00039 0.00000 0.00284 0.00284 2.07866 A21 2.10878 -0.00007 0.00000 -0.00107 -0.00108 2.10770 A22 1.90756 0.00018 0.00000 0.00326 0.00325 1.91081 A23 1.93176 -0.00065 0.00000 0.00354 0.00352 1.93528 A24 1.93030 0.00045 0.00000 -0.00668 -0.00668 1.92362 A25 1.90291 0.00018 0.00000 0.00450 0.00448 1.90739 A26 1.92337 -0.00015 0.00000 -0.00142 -0.00142 1.92196 A27 1.86756 -0.00003 0.00000 -0.00319 -0.00319 1.86437 D1 -2.30384 -0.00473 0.00000 0.00000 0.00001 -2.30383 D2 0.71025 -0.00278 0.00000 0.02887 0.02887 0.73913 D3 0.77065 -0.00142 0.00000 0.05068 0.05058 0.82123 D4 -2.49844 0.00053 0.00000 0.07955 0.07945 -2.41900 D5 -0.11073 0.00174 0.00000 0.07591 0.07597 -0.03476 D6 1.98529 0.00168 0.00000 0.08577 0.08584 2.07113 D7 -2.23123 0.00151 0.00000 0.07982 0.07988 -2.15135 D8 3.09900 -0.00154 0.00000 0.02477 0.02470 3.12369 D9 -1.08817 -0.00160 0.00000 0.03463 0.03457 -1.05360 D10 0.97850 -0.00177 0.00000 0.02868 0.02861 1.00711 D11 3.04201 0.00091 0.00000 0.01405 0.01405 3.05606 D12 -0.09098 0.00107 0.00000 0.01820 0.01820 -0.07278 D13 0.02879 -0.00101 0.00000 -0.01488 -0.01490 0.01389 D14 -3.10420 -0.00086 0.00000 -0.01073 -0.01076 -3.11496 D15 -3.06841 -0.00078 0.00000 -0.01442 -0.01448 -3.08289 D16 0.07121 -0.00097 0.00000 -0.01640 -0.01646 0.05476 D17 -0.05167 0.00099 0.00000 0.01340 0.01344 -0.03823 D18 3.08795 0.00079 0.00000 0.01142 0.01146 3.09942 D19 0.00663 0.00042 0.00000 0.00730 0.00729 0.01392 D20 -3.13124 0.00029 0.00000 0.00505 0.00504 -3.12620 D21 3.13973 0.00027 0.00000 0.00321 0.00319 -3.14027 D22 0.00185 0.00014 0.00000 0.00095 0.00095 0.00280 D23 -0.01925 0.00021 0.00000 0.00206 0.00206 -0.01719 D24 3.13259 -0.00009 0.00000 -0.00169 -0.00169 3.13090 D25 3.11862 0.00035 0.00000 0.00432 0.00431 3.12293 D26 -0.01273 0.00004 0.00000 0.00057 0.00056 -0.01217 D27 -0.00384 -0.00024 0.00000 -0.00368 -0.00367 -0.00751 D28 -3.13124 -0.00033 0.00000 -0.00491 -0.00491 -3.13615 D29 3.12748 0.00006 0.00000 0.00008 0.00008 3.12757 D30 0.00008 -0.00002 0.00000 -0.00115 -0.00115 -0.00107 D31 0.03934 -0.00038 0.00000 -0.00416 -0.00416 0.03518 D32 -3.10024 -0.00019 0.00000 -0.00215 -0.00216 -3.10241 D33 -3.11655 -0.00030 0.00000 -0.00292 -0.00292 -3.11946 D34 0.02705 -0.00010 0.00000 -0.00091 -0.00091 0.02614 Item Value Threshold Converged? Maximum Force 0.001345 0.000450 NO RMS Force 0.000367 0.000300 NO Maximum Displacement 0.158318 0.001800 NO RMS Displacement 0.039608 0.001200 NO Predicted change in Energy=-1.442396D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.224620 -0.209655 3.148023 2 6 0 -0.415977 -0.062901 2.256857 3 6 0 1.056528 -0.107151 2.564626 4 6 0 1.928088 0.871528 2.083386 5 6 0 3.258818 0.849432 2.475008 6 6 0 3.747505 -0.133994 3.322264 7 6 0 2.871801 -1.104856 3.801780 8 6 0 1.531459 -1.082350 3.444465 9 1 0 0.839853 -1.813309 3.843194 10 1 0 3.243791 -1.873745 4.468055 11 1 0 4.790320 -0.140944 3.609062 12 35 0 4.445515 2.211909 1.830466 13 1 0 1.577140 1.650659 1.420787 14 6 0 -0.841317 0.188453 0.827556 15 1 0 -1.927487 0.173320 0.764171 16 1 0 -0.472562 1.155468 0.475583 17 1 0 -0.415449 -0.571864 0.167403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212277 0.000000 3 C 2.356798 1.504976 0.000000 4 C 3.498853 2.529405 1.396073 0.000000 5 C 4.655730 3.792632 2.402740 1.387335 0.000000 6 C 4.975752 4.298224 2.795727 2.419953 1.387006 7 C 4.243753 3.779145 2.412711 2.783804 2.393605 8 C 2.906104 2.498438 1.396670 2.414020 2.766839 9 H 2.704999 2.675351 2.143049 3.389621 3.848832 10 H 4.947562 4.643539 3.395293 3.867072 3.374635 11 H 6.032974 5.379599 3.877266 3.397817 2.147655 12 Br 6.304789 5.384300 4.171602 2.863221 1.918340 13 H 3.780737 2.758228 2.160857 1.081317 2.140418 14 C 2.385368 1.512281 2.589713 3.116617 4.467896 15 H 2.514646 2.137423 3.496377 4.134402 5.502895 16 H 3.093717 2.158833 2.880351 2.903234 4.244355 17 H 3.109670 2.150549 2.851203 3.353585 4.565672 6 7 8 9 10 6 C 0.000000 7 C 1.392611 0.000000 8 C 2.413539 1.387334 0.000000 9 H 3.397926 2.152308 1.082406 0.000000 10 H 2.143198 1.083278 2.146188 2.484556 0.000000 11 H 1.081557 2.155686 3.396103 4.296255 2.476333 12 Br 2.866347 4.166963 4.684961 5.766650 5.009350 13 H 3.392800 3.864988 3.400985 4.290772 4.948232 14 C 5.233052 4.930101 3.754093 3.990922 5.847564 15 H 6.232481 5.821852 4.552471 4.591868 6.682167 16 H 5.251216 5.230431 4.223528 4.677272 6.239170 17 H 5.241666 4.929380 3.845800 4.077795 5.794872 11 12 13 14 15 11 H 0.000000 12 Br 2.969547 0.000000 13 H 4.280528 2.951342 0.000000 14 C 6.289723 5.748983 2.887716 0.000000 15 H 7.302130 6.775544 3.859545 1.088123 0.000000 16 H 6.260775 5.209536 2.310823 1.093153 1.778961 17 H 6.255457 5.843300 3.237436 1.093274 1.788209 16 17 16 H 0.000000 17 H 1.755538 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9092584 0.4713465 0.3912918 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8053223938 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.002745 0.052024 0.009794 Rot= 0.999996 -0.002917 0.000426 0.000242 Ang= -0.34 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 Symmetry not 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) = -2958.54584640 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000027908 -0.004161708 -0.000670593 2 6 0.000131137 0.004861308 -0.000475631 3 6 -0.000619683 0.001335154 0.004433920 4 6 0.000421188 -0.002050120 -0.003103606 5 6 0.000096589 -0.000019983 0.000033809 6 6 -0.000046983 -0.000024961 0.000006907 7 6 0.000109743 0.000035355 0.000001035 8 6 -0.000198361 -0.000001287 -0.000213409 9 1 0.000012442 -0.000025518 0.000028796 10 1 -0.000025745 0.000017148 0.000017643 11 1 0.000008106 0.000006893 -0.000014876 12 35 -0.000004469 0.000002075 -0.000004348 13 1 -0.000076490 0.000020900 -0.000055942 14 6 0.000056546 0.000045982 -0.000001740 15 1 -0.000011895 -0.000025403 0.000002215 16 1 0.000102614 0.000027843 0.000018141 17 1 0.000017352 -0.000043678 -0.000002321 ------------------------------------------------------------------- Cartesian Forces: Max 0.004861308 RMS 0.001233755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003571361 RMS 0.000624493 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-04 DEPred=-1.44D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.84D-01 DXNew= 9.0571D-01 5.5222D-01 Trust test= 1.00D+00 RLast= 1.84D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00070 0.01351 0.01726 0.01926 0.02082 Eigenvalues --- 0.02256 0.02379 0.02585 0.02691 0.02918 Eigenvalues --- 0.03247 0.05746 0.06176 0.12212 0.12488 Eigenvalues --- 0.13052 0.13683 0.14409 0.15068 0.15556 Eigenvalues --- 0.16746 0.19676 0.19768 0.21548 0.22174 Eigenvalues --- 0.22955 0.24107 0.26329 0.31343 0.32526 Eigenvalues --- 0.33133 0.34371 0.34990 0.35591 0.35769 Eigenvalues --- 0.35773 0.36198 0.37060 0.43146 0.43773 Eigenvalues --- 0.46109 0.47543 0.48770 0.897951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.08138545D-06 EMin= 6.98607152D-04 Quartic linear search produced a step of 0.04030. Iteration 1 RMS(Cart)= 0.00814923 RMS(Int)= 0.00007582 Iteration 2 RMS(Cart)= 0.00007743 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29087 -0.00001 -0.00005 -0.00004 -0.00010 2.29077 R2 2.84399 -0.00006 0.00007 0.00014 0.00021 2.84421 R3 2.85780 -0.00006 -0.00005 -0.00018 -0.00023 2.85756 R4 2.63820 -0.00014 -0.00005 -0.00012 -0.00017 2.63802 R5 2.63932 -0.00018 -0.00004 -0.00029 -0.00032 2.63900 R6 2.62168 0.00006 0.00001 0.00009 0.00010 2.62178 R7 2.04339 0.00007 0.00001 0.00008 0.00009 2.04349 R8 2.62106 0.00002 0.00003 -0.00001 0.00002 2.62108 R9 3.62514 0.00000 -0.00000 -0.00003 -0.00003 3.62510 R10 2.63165 0.00002 0.00002 -0.00008 -0.00006 2.63160 R11 2.04385 0.00000 -0.00000 0.00001 0.00001 2.04385 R12 2.62168 0.00008 0.00001 0.00019 0.00019 2.62188 R13 2.04710 -0.00001 0.00000 -0.00002 -0.00001 2.04708 R14 2.04545 0.00002 0.00001 0.00003 0.00003 2.04549 R15 2.05625 0.00001 -0.00000 0.00002 0.00002 2.05627 R16 2.06576 0.00005 -0.00003 -0.00017 -0.00020 2.06556 R17 2.06599 0.00004 0.00002 0.00034 0.00035 2.06634 A1 2.09296 0.00015 -0.00009 0.00052 0.00042 2.09338 A2 2.12620 0.00023 0.00022 0.00053 0.00073 2.12694 A3 2.06389 -0.00035 -0.00006 -0.00104 -0.00112 2.06277 A4 2.11732 -0.00026 -0.00010 -0.00020 -0.00030 2.11701 A5 2.07380 0.00011 0.00007 -0.00002 0.00004 2.07384 A6 2.08787 0.00026 0.00014 0.00032 0.00046 2.08834 A7 2.08329 -0.00010 -0.00008 -0.00010 -0.00018 2.08310 A8 2.11032 -0.00002 0.00003 -0.00018 -0.00015 2.11017 A9 2.08951 0.00011 0.00004 0.00028 0.00033 2.08984 A10 2.11962 -0.00004 0.00001 -0.00009 -0.00008 2.11954 A11 2.07969 0.00001 -0.00001 0.00005 0.00004 2.07973 A12 2.08388 0.00003 0.00000 0.00004 0.00004 2.08392 A13 2.07497 0.00003 0.00001 0.00007 0.00008 2.07505 A14 2.10162 -0.00003 0.00000 -0.00012 -0.00012 2.10150 A15 2.10658 -0.00000 -0.00001 0.00005 0.00004 2.10662 A16 2.10311 0.00000 0.00000 0.00005 0.00005 2.10316 A17 2.08366 0.00002 0.00001 0.00006 0.00007 2.08373 A18 2.09634 -0.00002 -0.00001 -0.00011 -0.00011 2.09623 A19 2.09682 -0.00014 -0.00007 -0.00022 -0.00029 2.09653 A20 2.07866 0.00010 0.00011 0.00035 0.00046 2.07912 A21 2.10770 0.00003 -0.00004 -0.00013 -0.00017 2.10752 A22 1.91081 0.00002 0.00013 0.00058 0.00071 1.91152 A23 1.93528 -0.00009 0.00014 0.00120 0.00134 1.93661 A24 1.92362 -0.00004 -0.00027 -0.00223 -0.00249 1.92113 A25 1.90739 0.00007 0.00018 0.00169 0.00187 1.90926 A26 1.92196 0.00001 -0.00006 -0.00091 -0.00097 1.92099 A27 1.86437 0.00002 -0.00013 -0.00034 -0.00047 1.86391 D1 -2.30383 -0.00357 0.00000 0.00000 0.00000 -2.30383 D2 0.73913 -0.00222 0.00116 0.00125 0.00241 0.74154 D3 0.82123 -0.00196 0.00204 0.00026 0.00229 0.82352 D4 -2.41900 -0.00061 0.00320 0.00151 0.00471 -2.41429 D5 -0.03476 0.00083 0.00306 0.01686 0.01992 -0.01484 D6 2.07113 0.00087 0.00346 0.02011 0.02357 2.09471 D7 -2.15135 0.00083 0.00322 0.01903 0.02226 -2.12909 D8 3.12369 -0.00082 0.00100 0.01659 0.01759 3.14128 D9 -1.05360 -0.00078 0.00139 0.01985 0.02124 -1.03236 D10 1.00711 -0.00082 0.00115 0.01877 0.01992 1.02703 D11 3.05606 0.00073 0.00057 0.00085 0.00142 3.05748 D12 -0.07278 0.00080 0.00073 0.00087 0.00160 -0.07118 D13 0.01389 -0.00062 -0.00060 -0.00039 -0.00099 0.01290 D14 -3.11496 -0.00055 -0.00043 -0.00037 -0.00081 -3.11576 D15 -3.08289 -0.00066 -0.00058 -0.00034 -0.00093 -3.08382 D16 0.05476 -0.00077 -0.00066 -0.00095 -0.00161 0.05314 D17 -0.03823 0.00063 0.00054 0.00086 0.00140 -0.03683 D18 3.09942 0.00052 0.00046 0.00025 0.00071 3.10013 D19 0.01392 0.00024 0.00029 -0.00012 0.00017 0.01409 D20 -3.12620 0.00016 0.00020 -0.00018 0.00002 -3.12618 D21 -3.14027 0.00018 0.00013 -0.00014 -0.00001 -3.14028 D22 0.00280 0.00010 0.00004 -0.00020 -0.00016 0.00264 D23 -0.01719 0.00013 0.00008 0.00017 0.00025 -0.01694 D24 3.13090 -0.00004 -0.00007 0.00009 0.00003 3.13092 D25 3.12293 0.00021 0.00017 0.00023 0.00040 3.12333 D26 -0.01217 0.00004 0.00002 0.00015 0.00017 -0.01200 D27 -0.00751 -0.00012 -0.00015 0.00030 0.00015 -0.00736 D28 -3.13615 -0.00019 -0.00020 0.00040 0.00020 -3.13596 D29 3.12757 0.00005 0.00000 0.00038 0.00038 3.12795 D30 -0.00107 -0.00003 -0.00005 0.00047 0.00042 -0.00065 D31 0.03518 -0.00026 -0.00017 -0.00082 -0.00099 0.03419 D32 -3.10241 -0.00015 -0.00009 -0.00020 -0.00029 -3.10270 D33 -3.11946 -0.00019 -0.00012 -0.00091 -0.00103 -3.12049 D34 0.02614 -0.00008 -0.00004 -0.00030 -0.00033 0.02581 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.036195 0.001800 NO RMS Displacement 0.008149 0.001200 NO Predicted change in Energy=-1.947894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.225882 -0.210044 3.148246 2 6 0 -0.416699 -0.062080 2.257842 3 6 0 1.055844 -0.105616 2.566085 4 6 0 1.926534 0.874165 2.085783 5 6 0 3.257603 0.851769 2.476419 6 6 0 3.747120 -0.133133 3.321493 7 6 0 2.872161 -1.105333 3.799569 8 6 0 1.531542 -1.082928 3.442889 9 1 0 0.840720 -1.815275 3.840476 10 1 0 3.244774 -1.875264 4.464280 11 1 0 4.790150 -0.140231 3.607522 12 35 0 4.443500 2.215648 1.833423 13 1 0 1.574512 1.654321 1.424882 14 6 0 -0.840048 0.187242 0.827725 15 1 0 -1.926384 0.189913 0.765295 16 1 0 -0.453409 1.143719 0.466591 17 1 0 -0.428632 -0.586874 0.174167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212225 0.000000 3 C 2.357136 1.505089 0.000000 4 C 3.498866 2.529209 1.395981 0.000000 5 C 4.656226 3.792544 2.402575 1.387387 0.000000 6 C 4.976613 4.298114 2.795418 2.419951 1.387014 7 C 4.244964 3.779140 2.412452 2.783826 2.393646 8 C 2.907254 2.498421 1.396500 2.414119 2.767021 9 H 2.706805 2.675729 2.143195 3.389842 3.849039 10 H 4.948905 4.643532 3.395027 3.867087 3.374680 11 H 6.033941 5.379499 3.876961 3.397791 2.147593 12 Br 6.305128 5.384210 4.171484 2.863282 1.918323 13 H 3.779953 2.757676 2.160726 1.081366 2.140704 14 C 2.385692 1.512158 2.588835 3.115855 4.466602 15 H 2.515776 2.137837 3.496265 4.129996 5.499066 16 H 3.101720 2.159601 2.871682 2.891119 4.230396 17 H 3.102057 2.148779 2.855968 3.366857 4.578034 6 7 8 9 10 6 C 0.000000 7 C 1.392581 0.000000 8 C 2.413635 1.387437 0.000000 9 H 3.397956 2.152312 1.082425 0.000000 10 H 2.143206 1.083270 2.146206 2.484392 0.000000 11 H 1.081561 2.155686 3.396219 4.296281 2.476400 12 Br 2.866369 4.166984 4.685135 5.766857 5.009383 13 H 3.392985 3.865064 3.400989 4.290879 4.948301 14 C 5.231025 4.927789 3.751913 3.988951 5.845018 15 H 6.231144 5.823274 4.554875 4.597215 6.684933 16 H 5.236913 5.217892 4.213827 4.670494 6.226743 17 H 5.248662 4.930272 3.843553 4.069649 5.793007 11 12 13 14 15 11 H 0.000000 12 Br 2.969472 0.000000 13 H 4.280731 2.951794 0.000000 14 C 6.287578 5.748195 2.887736 0.000000 15 H 7.300622 6.769042 3.851730 1.088132 0.000000 16 H 6.245709 5.195862 2.300326 1.093049 1.780064 17 H 6.262835 5.860456 3.255739 1.093461 1.787762 16 17 16 H 0.000000 17 H 1.755301 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096706 0.4713098 0.3913484 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8212368471 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000564 0.004398 0.000486 Rot= 1.000000 -0.000488 0.000037 -0.000322 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 Symmetry not 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) = -2958.54584859 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000010015 -0.004099292 -0.000657886 2 6 0.000238847 0.004786015 -0.000508157 3 6 -0.000803110 0.001247534 0.004243930 4 6 0.000525239 -0.001987074 -0.003029602 5 6 0.000044023 -0.000006456 0.000007619 6 6 -0.000025590 -0.000014083 0.000000324 7 6 0.000045207 0.000007445 -0.000003971 8 6 -0.000047688 0.000026018 -0.000036969 9 1 -0.000000106 -0.000002929 0.000007466 10 1 -0.000008127 0.000003724 0.000002800 11 1 0.000003552 0.000004124 -0.000004024 12 35 -0.000004751 0.000002575 -0.000002068 13 1 -0.000022870 0.000009485 -0.000010474 14 6 0.000022467 0.000036199 -0.000002838 15 1 -0.000003042 -0.000009266 -0.000002716 16 1 0.000022283 0.000003318 -0.000003796 17 1 0.000003652 -0.000007336 0.000000362 ------------------------------------------------------------------- Cartesian Forces: Max 0.004786015 RMS 0.001205268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003510606 RMS 0.000610129 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.20D-06 DEPred=-1.95D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 9.2871D-01 1.5501D-01 Trust test= 1.13D+00 RLast= 5.17D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00070 0.01357 0.01729 0.01935 0.02092 Eigenvalues --- 0.02264 0.02382 0.02586 0.02702 0.02927 Eigenvalues --- 0.03234 0.05742 0.06148 0.12190 0.12454 Eigenvalues --- 0.13068 0.13685 0.14356 0.15068 0.15554 Eigenvalues --- 0.16740 0.19320 0.19748 0.21560 0.22131 Eigenvalues --- 0.22955 0.23923 0.25289 0.31296 0.31807 Eigenvalues --- 0.32802 0.34281 0.34819 0.35586 0.35769 Eigenvalues --- 0.35774 0.36177 0.36463 0.42384 0.43527 Eigenvalues --- 0.46066 0.47486 0.48752 0.897951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.82456447D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19826 -0.19826 Iteration 1 RMS(Cart)= 0.00170406 RMS(Int)= 0.00000320 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29077 0.00001 -0.00002 0.00002 -0.00000 2.29077 R2 2.84421 -0.00003 0.00004 -0.00006 -0.00002 2.84419 R3 2.85756 -0.00000 -0.00005 0.00007 0.00002 2.85759 R4 2.63802 -0.00005 -0.00003 0.00002 -0.00001 2.63801 R5 2.63900 -0.00007 -0.00006 -0.00009 -0.00015 2.63885 R6 2.62178 0.00002 0.00002 0.00002 0.00004 2.62182 R7 2.04349 0.00002 0.00002 0.00001 0.00003 2.04352 R8 2.62108 0.00002 0.00000 0.00000 0.00001 2.62108 R9 3.62510 -0.00000 -0.00001 -0.00002 -0.00003 3.62508 R10 2.63160 0.00002 -0.00001 -0.00003 -0.00004 2.63156 R11 2.04385 0.00000 0.00000 0.00001 0.00001 2.04386 R12 2.62188 0.00003 0.00004 0.00006 0.00010 2.62197 R13 2.04708 -0.00000 -0.00000 -0.00001 -0.00001 2.04707 R14 2.04549 0.00000 0.00001 0.00001 0.00002 2.04550 R15 2.05627 0.00000 0.00000 0.00001 0.00001 2.05628 R16 2.06556 0.00001 -0.00004 -0.00001 -0.00005 2.06551 R17 2.06634 0.00001 0.00007 0.00000 0.00007 2.06641 A1 2.09338 0.00004 0.00008 0.00010 0.00018 2.09357 A2 2.12694 0.00008 0.00015 0.00005 0.00020 2.12714 A3 2.06277 -0.00010 -0.00022 -0.00015 -0.00038 2.06240 A4 2.11701 -0.00010 -0.00006 -0.00032 -0.00038 2.11664 A5 2.07384 0.00007 0.00001 0.00027 0.00028 2.07413 A6 2.08834 0.00014 0.00009 0.00003 0.00012 2.08846 A7 2.08310 -0.00006 -0.00004 0.00001 -0.00003 2.08308 A8 2.11017 0.00001 -0.00003 -0.00005 -0.00008 2.11009 A9 2.08984 0.00005 0.00007 0.00004 0.00011 2.08995 A10 2.11954 -0.00002 -0.00002 -0.00005 -0.00007 2.11947 A11 2.07973 -0.00000 0.00001 -0.00001 -0.00000 2.07973 A12 2.08392 0.00002 0.00001 0.00006 0.00007 2.08398 A13 2.07505 0.00003 0.00002 0.00003 0.00005 2.07510 A14 2.10150 -0.00002 -0.00002 -0.00005 -0.00007 2.10143 A15 2.10662 -0.00001 0.00001 0.00001 0.00002 2.10664 A16 2.10316 -0.00000 0.00001 0.00000 0.00001 2.10317 A17 2.08373 0.00001 0.00001 0.00003 0.00004 2.08377 A18 2.09623 -0.00001 -0.00002 -0.00003 -0.00005 2.09617 A19 2.09653 -0.00007 -0.00006 -0.00003 -0.00009 2.09644 A20 2.07912 0.00004 0.00009 0.00003 0.00012 2.07924 A21 2.10752 0.00003 -0.00003 0.00001 -0.00003 2.10750 A22 1.91152 0.00001 0.00014 0.00004 0.00018 1.91170 A23 1.93661 -0.00001 0.00026 0.00006 0.00033 1.93694 A24 1.92113 -0.00001 -0.00049 -0.00006 -0.00055 1.92057 A25 1.90926 0.00001 0.00037 0.00006 0.00043 1.90969 A26 1.92099 -0.00000 -0.00019 -0.00010 -0.00029 1.92070 A27 1.86391 -0.00000 -0.00009 -0.00001 -0.00010 1.86381 D1 -2.30383 -0.00351 0.00000 0.00000 -0.00000 -2.30383 D2 0.74154 -0.00222 0.00048 -0.00015 0.00033 0.74187 D3 0.82352 -0.00191 0.00045 -0.00026 0.00019 0.82371 D4 -2.41429 -0.00063 0.00093 -0.00041 0.00052 -2.41377 D5 -0.01484 0.00081 0.00395 -0.00020 0.00375 -0.01109 D6 2.09471 0.00083 0.00467 -0.00006 0.00462 2.09932 D7 -2.12909 0.00082 0.00441 -0.00007 0.00435 -2.12474 D8 3.14128 -0.00082 0.00349 0.00007 0.00355 -3.13835 D9 -1.03236 -0.00080 0.00421 0.00021 0.00442 -1.02794 D10 1.02703 -0.00082 0.00395 0.00020 0.00415 1.03118 D11 3.05748 0.00070 0.00028 0.00017 0.00045 3.05794 D12 -0.07118 0.00077 0.00032 0.00014 0.00046 -0.07072 D13 0.01290 -0.00059 -0.00020 0.00031 0.00011 0.01301 D14 -3.11576 -0.00052 -0.00016 0.00028 0.00012 -3.11565 D15 -3.08382 -0.00066 -0.00018 -0.00018 -0.00036 -3.08418 D16 0.05314 -0.00074 -0.00032 -0.00008 -0.00040 0.05274 D17 -0.03683 0.00059 0.00028 -0.00034 -0.00007 -0.03690 D18 3.10013 0.00051 0.00014 -0.00024 -0.00010 3.10003 D19 0.01409 0.00024 0.00003 -0.00008 -0.00005 0.01405 D20 -3.12618 0.00016 0.00000 -0.00000 0.00000 -3.12617 D21 -3.14028 0.00017 -0.00000 -0.00005 -0.00006 -3.14033 D22 0.00264 0.00009 -0.00003 0.00003 -0.00000 0.00264 D23 -0.01694 0.00012 0.00005 -0.00011 -0.00006 -0.01700 D24 3.13092 -0.00004 0.00000 -0.00002 -0.00001 3.13091 D25 3.12333 0.00020 0.00008 -0.00019 -0.00011 3.12322 D26 -0.01200 0.00004 0.00003 -0.00010 -0.00007 -0.01206 D27 -0.00736 -0.00012 0.00003 0.00007 0.00010 -0.00726 D28 -3.13596 -0.00019 0.00004 0.00014 0.00018 -3.13577 D29 3.12795 0.00004 0.00008 -0.00002 0.00006 3.12801 D30 -0.00065 -0.00003 0.00008 0.00005 0.00014 -0.00051 D31 0.03419 -0.00024 -0.00020 0.00015 -0.00004 0.03415 D32 -3.10270 -0.00015 -0.00006 0.00005 -0.00001 -3.10271 D33 -3.12049 -0.00016 -0.00020 0.00008 -0.00012 -3.12062 D34 0.02581 -0.00008 -0.00007 -0.00002 -0.00009 0.02572 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.008375 0.001800 NO RMS Displacement 0.001704 0.001200 NO Predicted change in Energy=-1.494468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.226399 -0.210186 3.148162 2 6 0 -0.416898 -0.062079 2.258073 3 6 0 1.055584 -0.105631 2.566568 4 6 0 1.925929 0.874486 2.086346 5 6 0 3.257151 0.852145 2.476542 6 6 0 3.747004 -0.133021 3.321119 7 6 0 2.872321 -1.105445 3.799184 8 6 0 1.531545 -1.083132 3.442894 9 1 0 0.840961 -1.815703 3.840508 10 1 0 3.245166 -1.875476 4.463640 11 1 0 4.790137 -0.140073 3.606789 12 35 0 4.442612 2.216456 1.833700 13 1 0 1.573452 1.654815 1.425867 14 6 0 -0.839454 0.187248 0.827710 15 1 0 -1.925772 0.193632 0.765126 16 1 0 -0.448977 1.141536 0.464996 17 1 0 -0.430958 -0.589572 0.175465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212224 0.000000 3 C 2.357250 1.505081 0.000000 4 C 3.498734 2.528929 1.395974 0.000000 5 C 4.656376 3.792383 2.402569 1.387409 0.000000 6 C 4.977007 4.298043 2.795325 2.419927 1.387018 7 C 4.245565 3.779233 2.412365 2.783810 2.393665 8 C 2.907775 2.498555 1.396421 2.414131 2.767100 9 H 2.707582 2.676099 2.143206 3.389890 3.849128 10 H 4.949602 4.643668 3.394923 3.867066 3.374702 11 H 6.034398 5.379436 3.876872 3.397759 2.147557 12 Br 6.305084 5.383925 4.171468 2.863286 1.918309 13 H 3.779377 2.757133 2.160684 1.081382 2.140803 14 C 2.385829 1.512169 2.588547 3.115093 4.465748 15 H 2.516158 2.137984 3.496174 4.128533 5.497751 16 H 3.103372 2.159824 2.869797 2.887953 4.226754 17 H 3.100579 2.148418 2.856813 3.368954 4.579918 6 7 8 9 10 6 C 0.000000 7 C 1.392560 0.000000 8 C 2.413669 1.387488 0.000000 9 H 3.397980 2.152348 1.082434 0.000000 10 H 2.143208 1.083264 2.146213 2.484365 0.000000 11 H 1.081566 2.155685 3.396269 4.296319 2.476439 12 Br 2.866415 4.167010 4.685200 5.766930 5.009428 13 H 3.393032 3.865066 3.400956 4.290866 4.948297 14 C 5.230225 4.927270 3.751624 3.989055 5.844565 15 H 6.230585 5.823642 4.555612 4.598935 6.685717 16 H 5.233372 5.215051 4.211827 4.669398 6.224002 17 H 5.249661 4.930428 3.843320 4.068626 5.792744 11 12 13 14 15 11 H 0.000000 12 Br 2.969487 0.000000 13 H 4.280784 2.951923 0.000000 14 C 6.286709 5.747166 2.886807 0.000000 15 H 7.299989 6.766830 3.849182 1.088138 0.000000 16 H 6.241931 5.191960 2.297160 1.093022 1.780316 17 H 6.263854 5.863039 3.258594 1.093499 1.787618 16 17 16 H 0.000000 17 H 1.755245 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9094614 0.4713602 0.3913851 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8314462200 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.40D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000597 0.000482 0.000112 Rot= 1.000000 -0.000080 -0.000011 -0.000087 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) = -2958.54584875 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000016871 -0.004096234 -0.000671402 2 6 0.000242353 0.004788865 -0.000506649 3 6 -0.000842379 0.001280897 0.004192433 4 6 0.000572280 -0.001983004 -0.003016152 5 6 0.000005035 -0.000000366 0.000001220 6 6 -0.000003842 -0.000002822 0.000000559 7 6 0.000003985 0.000001037 -0.000001204 8 6 0.000001085 0.000002672 0.000003688 9 1 -0.000000008 0.000001262 -0.000000981 10 1 -0.000000701 -0.000000174 0.000000283 11 1 0.000000718 -0.000000037 -0.000000690 12 35 -0.000001442 0.000000071 -0.000001002 13 1 -0.000001669 0.000001886 0.000000505 14 6 0.000002244 0.000005971 0.000003299 15 1 0.000000952 0.000000493 0.000001131 16 1 0.000000766 -0.000001350 -0.000004022 17 1 0.000003753 0.000000830 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.004788865 RMS 0.001202635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003502953 RMS 0.000608362 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.58D-07 DEPred=-1.49D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.03D-02 DXMaxT set to 5.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00074 0.01354 0.01727 0.01920 0.02086 Eigenvalues --- 0.02261 0.02377 0.02588 0.02689 0.02920 Eigenvalues --- 0.03255 0.05730 0.06117 0.12200 0.12456 Eigenvalues --- 0.13049 0.13713 0.14426 0.15067 0.15552 Eigenvalues --- 0.16732 0.19082 0.19755 0.21302 0.22112 Eigenvalues --- 0.22950 0.23108 0.24499 0.30797 0.31528 Eigenvalues --- 0.32837 0.34254 0.34808 0.35588 0.35769 Eigenvalues --- 0.35773 0.36186 0.36331 0.42512 0.43572 Eigenvalues --- 0.46031 0.47518 0.48764 0.898171000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.28071088D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14533 -0.18717 0.04183 Iteration 1 RMS(Cart)= 0.00013710 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29077 -0.00000 0.00000 -0.00001 -0.00001 2.29076 R2 2.84419 0.00000 -0.00001 0.00001 0.00000 2.84419 R3 2.85759 -0.00000 0.00001 -0.00000 0.00001 2.85760 R4 2.63801 -0.00002 0.00001 0.00000 0.00001 2.63802 R5 2.63885 -0.00002 -0.00001 0.00000 -0.00001 2.63885 R6 2.62182 0.00000 0.00000 0.00000 0.00000 2.62183 R7 2.04352 0.00000 0.00000 0.00000 0.00000 2.04352 R8 2.62108 0.00002 0.00000 0.00000 0.00000 2.62108 R9 3.62508 -0.00000 -0.00000 -0.00001 -0.00001 3.62507 R10 2.63156 0.00002 -0.00000 -0.00000 -0.00001 2.63155 R11 2.04386 0.00000 0.00000 0.00000 0.00000 2.04387 R12 2.62197 0.00000 0.00001 0.00000 0.00001 2.62198 R13 2.04707 -0.00000 -0.00000 0.00000 -0.00000 2.04707 R14 2.04550 -0.00000 0.00000 -0.00000 -0.00000 2.04550 R15 2.05628 -0.00000 0.00000 -0.00000 -0.00000 2.05628 R16 2.06551 0.00000 0.00000 -0.00000 -0.00000 2.06551 R17 2.06641 0.00000 -0.00000 0.00001 0.00000 2.06642 A1 2.09357 0.00000 0.00001 0.00005 0.00006 2.09363 A2 2.12714 0.00003 -0.00000 0.00001 0.00001 2.12714 A3 2.06240 -0.00001 -0.00001 -0.00007 -0.00007 2.06232 A4 2.11664 -0.00001 -0.00004 -0.00003 -0.00007 2.11657 A5 2.07413 0.00001 0.00004 0.00003 0.00007 2.07419 A6 2.08846 0.00011 -0.00000 0.00000 -0.00000 2.08846 A7 2.08308 -0.00005 0.00000 0.00000 0.00000 2.08308 A8 2.11009 0.00002 -0.00001 -0.00000 -0.00001 2.11008 A9 2.08995 0.00003 0.00000 0.00000 0.00000 2.08995 A10 2.11947 -0.00001 -0.00001 -0.00000 -0.00001 2.11946 A11 2.07973 0.00000 -0.00000 -0.00001 -0.00001 2.07972 A12 2.08398 0.00001 0.00001 0.00001 0.00002 2.08400 A13 2.07510 0.00002 0.00000 0.00000 0.00001 2.07510 A14 2.10143 -0.00001 -0.00001 -0.00000 -0.00001 2.10142 A15 2.10664 -0.00001 0.00000 -0.00000 0.00000 2.10664 A16 2.10317 -0.00000 -0.00000 0.00000 0.00000 2.10317 A17 2.08377 0.00000 0.00000 0.00000 0.00000 2.08377 A18 2.09617 -0.00000 -0.00000 -0.00000 -0.00000 2.09617 A19 2.09644 -0.00005 -0.00000 -0.00000 -0.00000 2.09644 A20 2.07924 0.00002 -0.00000 -0.00000 -0.00000 2.07923 A21 2.10750 0.00003 0.00000 0.00000 0.00001 2.10750 A22 1.91170 -0.00000 -0.00000 -0.00000 -0.00000 1.91170 A23 1.93694 0.00001 -0.00001 0.00003 0.00002 1.93696 A24 1.92057 -0.00000 0.00002 -0.00002 -0.00000 1.92057 A25 1.90969 -0.00000 -0.00002 0.00001 -0.00001 1.90968 A26 1.92070 0.00000 -0.00000 0.00002 0.00002 1.92072 A27 1.86381 -0.00000 0.00000 -0.00003 -0.00003 1.86378 D1 -2.30383 -0.00350 -0.00000 0.00000 -0.00000 -2.30384 D2 0.74187 -0.00223 -0.00005 -0.00001 -0.00006 0.74181 D3 0.82371 -0.00190 -0.00007 0.00002 -0.00005 0.82367 D4 -2.41377 -0.00062 -0.00012 0.00002 -0.00010 -2.41387 D5 -0.01109 0.00082 -0.00029 0.00000 -0.00029 -0.01137 D6 2.09932 0.00082 -0.00032 0.00003 -0.00029 2.09904 D7 -2.12474 0.00082 -0.00030 -0.00001 -0.00031 -2.12505 D8 -3.13835 -0.00082 -0.00022 -0.00002 -0.00024 -3.13859 D9 -1.02794 -0.00082 -0.00025 0.00001 -0.00024 -1.02818 D10 1.03118 -0.00082 -0.00023 -0.00004 -0.00027 1.03091 D11 3.05794 0.00069 0.00001 0.00001 0.00001 3.05795 D12 -0.07072 0.00076 -0.00000 0.00002 0.00002 -0.07070 D13 0.01301 -0.00059 0.00006 0.00001 0.00006 0.01307 D14 -3.11565 -0.00052 0.00005 0.00002 0.00007 -3.11557 D15 -3.08418 -0.00066 -0.00001 0.00001 -0.00000 -3.08419 D16 0.05274 -0.00074 0.00001 0.00001 0.00002 0.05276 D17 -0.03690 0.00059 -0.00007 0.00001 -0.00006 -0.03696 D18 3.10003 0.00051 -0.00004 0.00001 -0.00004 3.09999 D19 0.01405 0.00024 -0.00001 -0.00001 -0.00002 0.01402 D20 -3.12617 0.00016 -0.00000 -0.00003 -0.00003 -3.12620 D21 -3.14033 0.00016 -0.00001 -0.00002 -0.00003 -3.14036 D22 0.00264 0.00008 0.00001 -0.00004 -0.00003 0.00260 D23 -0.01700 0.00012 -0.00002 -0.00000 -0.00002 -0.01702 D24 3.13091 -0.00004 -0.00000 -0.00001 -0.00001 3.13089 D25 3.12322 0.00020 -0.00003 0.00002 -0.00002 3.12320 D26 -0.01206 0.00004 -0.00002 0.00001 -0.00001 -0.01207 D27 -0.00726 -0.00012 0.00001 0.00001 0.00002 -0.00723 D28 -3.13577 -0.00020 0.00002 0.00001 0.00003 -3.13574 D29 3.12801 0.00004 -0.00001 0.00002 0.00002 3.12802 D30 -0.00051 -0.00004 0.00000 0.00002 0.00002 -0.00049 D31 0.03415 -0.00024 0.00004 -0.00002 0.00002 0.03416 D32 -3.10271 -0.00015 0.00001 -0.00002 -0.00001 -3.10271 D33 -3.12062 -0.00016 0.00003 -0.00001 0.00001 -3.12060 D34 0.02572 -0.00007 0.00000 -0.00001 -0.00001 0.02571 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000626 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.936784D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2122 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5051 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.396 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3874 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0814 -DE/DX = 0.0 ! ! R8 R(5,6) 1.387 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9183 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3926 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3875 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R16 R(14,16) 1.093 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0935 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9525 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.8759 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.1666 -DE/DX = 0.0 ! ! A4 A(2,3,4) 121.2744 -DE/DX = 0.0 ! ! A5 A(2,3,8) 118.8387 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6599 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3514 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.8992 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.7453 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4367 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1598 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4035 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8943 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4032 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7014 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5027 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3911 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1019 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1174 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.1314 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.7506 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.5324 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.9785 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.0407 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.4169 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.0478 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.7883 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -131.9999 -DE/DX = -0.0035 ! ! D2 D(1,2,3,8) 42.506 -DE/DX = -0.0022 ! ! D3 D(14,2,3,4) 47.1953 -DE/DX = -0.0019 ! ! D4 D(14,2,3,8) -138.2988 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) -0.6353 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 120.2823 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -121.7389 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) -179.8142 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -58.8966 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 59.0823 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 175.2069 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -4.0519 -DE/DX = 0.0008 ! ! D13 D(8,3,4,5) 0.7453 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) -178.5134 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -176.7108 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 3.0219 -DE/DX = -0.0007 ! ! D17 D(4,3,8,7) -2.1143 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 177.6184 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.8048 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.1164 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -179.9278 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 0.151 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.9738 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.3879 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 178.9473 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.6911 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.4157 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.6666 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.2216 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0293 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.9564 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -177.7719 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.7981 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 1.4736 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01393968 RMS(Int)= 0.00899084 Iteration 2 RMS(Cart)= 0.00018633 RMS(Int)= 0.00898946 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00898946 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00898946 Iteration 1 RMS(Cart)= 0.00800138 RMS(Int)= 0.00516575 Iteration 2 RMS(Cart)= 0.00459446 RMS(Int)= 0.00576218 Iteration 3 RMS(Cart)= 0.00263792 RMS(Int)= 0.00654588 Iteration 4 RMS(Cart)= 0.00151454 RMS(Int)= 0.00709478 Iteration 5 RMS(Cart)= 0.00086956 RMS(Int)= 0.00743493 Iteration 6 RMS(Cart)= 0.00049925 RMS(Int)= 0.00763726 Iteration 7 RMS(Cart)= 0.00028664 RMS(Int)= 0.00775556 Iteration 8 RMS(Cart)= 0.00016458 RMS(Int)= 0.00782415 Iteration 9 RMS(Cart)= 0.00009449 RMS(Int)= 0.00786374 Iteration 10 RMS(Cart)= 0.00005425 RMS(Int)= 0.00788654 Iteration 11 RMS(Cart)= 0.00003115 RMS(Int)= 0.00789966 Iteration 12 RMS(Cart)= 0.00001788 RMS(Int)= 0.00790720 Iteration 13 RMS(Cart)= 0.00001027 RMS(Int)= 0.00791153 Iteration 14 RMS(Cart)= 0.00000590 RMS(Int)= 0.00791401 Iteration 15 RMS(Cart)= 0.00000338 RMS(Int)= 0.00791544 Iteration 16 RMS(Cart)= 0.00000194 RMS(Int)= 0.00791626 Iteration 17 RMS(Cart)= 0.00000112 RMS(Int)= 0.00791673 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00791700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.216226 -0.123975 3.162396 2 6 0 -0.414123 -0.056730 2.255644 3 6 0 1.060982 -0.112826 2.549288 4 6 0 1.929135 0.881578 2.093759 5 6 0 3.258716 0.860317 2.489454 6 6 0 3.749610 -0.133022 3.323043 7 6 0 2.876160 -1.112460 3.787616 8 6 0 1.536938 -1.091233 3.425325 9 1 0 0.846888 -1.827735 3.816558 10 1 0 3.248072 -1.886276 4.448188 11 1 0 4.791254 -0.138482 3.614140 12 35 0 4.439483 2.240655 1.872658 13 1 0 1.575806 1.671813 1.445609 14 6 0 -0.848267 0.166352 0.824386 15 1 0 -1.934524 0.210343 0.776429 16 1 0 -0.429073 1.095049 0.428497 17 1 0 -0.477428 -0.643368 0.189698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212473 0.000000 3 C 2.358326 1.505094 0.000000 4 C 3.470795 2.529326 1.396437 0.000000 5 C 4.631068 3.792808 2.404293 1.387376 0.000000 6 C 4.968442 4.299050 2.797825 2.419644 1.386567 7 C 4.256245 3.779876 2.414042 2.782479 2.392367 8 C 2.929954 2.498998 1.396874 2.412233 2.765668 9 H 2.754481 2.676389 2.143064 3.388166 3.847563 10 H 4.968794 4.643938 3.396220 3.865739 3.373502 11 H 6.024459 5.380348 3.879369 3.397617 2.147368 12 Br 6.264339 5.383507 4.172645 2.863184 1.918328 13 H 3.737332 2.757505 2.160575 1.081393 2.140169 14 C 2.384528 1.512199 2.588137 3.136370 4.485683 15 H 2.514072 2.137995 3.495785 4.136880 5.506965 16 H 3.095131 2.159928 2.859542 2.894791 4.231127 17 H 3.106851 2.148554 2.866329 3.426726 4.637749 6 7 8 9 10 6 C 0.000000 7 C 1.392136 0.000000 8 C 2.413410 1.387523 0.000000 9 H 3.397264 2.151836 1.082436 0.000000 10 H 2.142753 1.083265 2.146234 2.483559 0.000000 11 H 1.081569 2.155531 3.396169 4.295646 2.476253 12 Br 2.865987 4.165864 4.683697 5.765179 5.008430 13 H 3.392286 3.863688 3.399295 4.289470 4.946912 14 C 5.241506 4.928230 3.746412 3.975302 5.841679 15 H 6.237990 5.827498 4.556511 4.596999 6.688566 16 H 5.229526 5.203974 4.198334 4.652924 6.210282 17 H 5.286412 4.940811 3.837647 4.038645 5.793004 11 12 13 14 15 11 H 0.000000 12 Br 2.969309 0.000000 13 H 4.280046 2.950694 0.000000 14 C 6.299194 5.775976 2.920353 0.000000 15 H 7.308240 6.778779 3.860843 1.088204 0.000000 16 H 6.238729 5.205848 2.320930 1.093129 1.780490 17 H 6.304024 5.943564 3.339632 1.093617 1.787793 16 17 16 H 0.000000 17 H 1.755408 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8964766 0.4714614 0.3925770 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7393488751 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.39D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.012514 0.055368 0.003597 Rot= 0.999992 -0.003717 0.001221 -0.000316 Ang= -0.45 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) = -2958.54482639 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000830891 -0.006362687 -0.000814357 2 6 -0.000639091 0.010907991 -0.001166876 3 6 0.000150256 0.000703304 0.007448978 4 6 -0.000242663 -0.002364834 -0.004406483 5 6 -0.000110125 0.000057129 0.000016091 6 6 0.000191013 0.000069395 0.000188417 7 6 -0.000139021 -0.000189430 0.000142574 8 6 -0.000154930 -0.000568091 -0.001037914 9 1 0.000124162 -0.000217609 0.000085930 10 1 -0.000046297 0.000001705 0.000030472 11 1 -0.000002768 -0.000042032 -0.000038795 12 35 -0.000068806 -0.000008700 -0.000006661 13 1 -0.000061940 0.000020774 -0.000176140 14 6 -0.000065618 -0.001986883 -0.000258944 15 1 0.000003311 -0.000050690 -0.000068165 16 1 0.000274790 -0.000096407 0.000343257 17 1 -0.000043163 0.000127064 -0.000281386 ------------------------------------------------------------------- Cartesian Forces: Max 0.010907991 RMS 0.002212705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004806871 RMS 0.000916566 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00074 0.01360 0.01727 0.01920 0.02086 Eigenvalues --- 0.02261 0.02377 0.02588 0.02689 0.02921 Eigenvalues --- 0.03267 0.05730 0.06117 0.12200 0.12457 Eigenvalues --- 0.13047 0.13713 0.14424 0.15065 0.15552 Eigenvalues --- 0.16730 0.19039 0.19715 0.21289 0.22099 Eigenvalues --- 0.22946 0.23114 0.24475 0.30794 0.31525 Eigenvalues --- 0.32814 0.34254 0.34804 0.35584 0.35766 Eigenvalues --- 0.35771 0.36184 0.36328 0.42500 0.43560 Eigenvalues --- 0.46025 0.47513 0.48763 0.898161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.81529371D-04 EMin= 7.43378519D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03846956 RMS(Int)= 0.00092806 Iteration 2 RMS(Cart)= 0.00115112 RMS(Int)= 0.00007845 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00007845 Iteration 1 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000638 Iteration 2 RMS(Cart)= 0.00000572 RMS(Int)= 0.00000712 Iteration 3 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000809 Iteration 4 RMS(Cart)= 0.00000189 RMS(Int)= 0.00000877 Iteration 5 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000919 Iteration 6 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29124 -0.00081 0.00000 -0.00149 -0.00149 2.28975 R2 2.84421 0.00018 0.00000 0.00200 0.00200 2.84621 R3 2.85764 -0.00009 0.00000 -0.00116 -0.00116 2.85648 R4 2.63888 -0.00067 0.00000 -0.00145 -0.00143 2.63745 R5 2.63971 -0.00015 0.00000 -0.00149 -0.00148 2.63823 R6 2.62176 0.00001 0.00000 0.00025 0.00025 2.62201 R7 2.04354 0.00014 0.00000 0.00042 0.00042 2.04396 R8 2.62023 0.00040 0.00000 0.00083 0.00082 2.62105 R9 3.62511 -0.00005 0.00000 -0.00028 -0.00028 3.62483 R10 2.63076 0.00031 0.00000 0.00042 0.00041 2.63116 R11 2.04387 -0.00001 0.00000 -0.00004 -0.00004 2.04383 R12 2.62204 -0.00009 0.00000 0.00052 0.00052 2.62256 R13 2.04708 0.00000 0.00000 0.00001 0.00001 2.04708 R14 2.04551 0.00010 0.00000 0.00026 0.00026 2.04577 R15 2.05641 -0.00000 0.00000 -0.00002 -0.00002 2.05638 R16 2.06571 -0.00010 0.00000 -0.00048 -0.00048 2.06524 R17 2.06664 0.00005 0.00000 0.00050 0.00050 2.06714 A1 2.09484 -0.00069 0.00000 -0.00011 -0.00046 2.09438 A2 2.12478 0.00098 0.00000 0.00593 0.00558 2.13037 A3 2.06182 -0.00011 0.00000 -0.00312 -0.00347 2.05835 A4 2.11662 -0.00127 0.00000 -0.00479 -0.00496 2.11166 A5 2.07419 0.00056 0.00000 0.00391 0.00376 2.07795 A6 2.08463 0.00094 0.00000 0.00446 0.00436 2.08899 A7 2.08500 -0.00049 0.00000 -0.00223 -0.00221 2.08279 A8 2.10919 0.00020 0.00000 0.00036 0.00035 2.10955 A9 2.08894 0.00029 0.00000 0.00184 0.00182 2.09076 A10 2.11968 0.00004 0.00000 -0.00007 -0.00008 2.11959 A11 2.07962 -0.00011 0.00000 -0.00025 -0.00025 2.07937 A12 2.08389 0.00008 0.00000 0.00033 0.00034 2.08422 A13 2.07433 0.00005 0.00000 0.00061 0.00059 2.07491 A14 2.10179 -0.00001 0.00000 -0.00015 -0.00014 2.10165 A15 2.10701 -0.00004 0.00000 -0.00042 -0.00041 2.10660 A16 2.10328 -0.00014 0.00000 0.00005 0.00004 2.10333 A17 2.08364 0.00012 0.00000 0.00020 0.00020 2.08385 A18 2.09616 0.00002 0.00000 -0.00023 -0.00023 2.09593 A19 2.09825 -0.00036 0.00000 -0.00226 -0.00224 2.09601 A20 2.07835 0.00041 0.00000 0.00334 0.00333 2.08167 A21 2.10659 -0.00006 0.00000 -0.00109 -0.00110 2.10549 A22 1.91161 0.00017 0.00000 0.00335 0.00334 1.91495 A23 1.93694 -0.00074 0.00000 0.00213 0.00212 1.93905 A24 1.92060 0.00051 0.00000 -0.00612 -0.00612 1.91448 A25 1.90974 0.00024 0.00000 0.00520 0.00518 1.91492 A26 1.92074 -0.00016 0.00000 -0.00150 -0.00150 1.91923 A27 1.86378 -0.00003 0.00000 -0.00320 -0.00321 1.86058 D1 -2.19912 -0.00481 0.00000 0.00000 0.00001 -2.19911 D2 0.80832 -0.00278 0.00000 0.03113 0.03111 0.83943 D3 0.88024 -0.00151 0.00000 0.04862 0.04855 0.92878 D4 -2.39551 0.00051 0.00000 0.07975 0.07966 -2.31585 D5 -0.03587 0.00175 0.00000 0.06975 0.06979 0.03392 D6 2.07455 0.00169 0.00000 0.07983 0.07988 2.15443 D7 -2.14953 0.00152 0.00000 0.07334 0.07340 -2.07613 D8 -3.11409 -0.00154 0.00000 0.02048 0.02042 -3.09367 D9 -1.00368 -0.00160 0.00000 0.03056 0.03052 -0.97316 D10 1.05543 -0.00177 0.00000 0.02408 0.02403 1.07946 D11 3.03738 0.00098 0.00000 0.01620 0.01616 3.05354 D12 -0.09350 0.00111 0.00000 0.01972 0.01969 -0.07381 D13 0.03073 -0.00103 0.00000 -0.01507 -0.01510 0.01564 D14 -3.10015 -0.00089 0.00000 -0.01154 -0.01156 -3.11171 D15 -3.06462 -0.00079 0.00000 -0.01537 -0.01548 -3.08010 D16 0.07484 -0.00099 0.00000 -0.01729 -0.01738 0.05746 D17 -0.05468 0.00102 0.00000 0.01445 0.01449 -0.04019 D18 3.08478 0.00082 0.00000 0.01253 0.01258 3.09737 D19 0.00690 0.00042 0.00000 0.00676 0.00674 0.01363 D20 -3.13092 0.00028 0.00000 0.00426 0.00425 -3.12667 D21 3.13790 0.00028 0.00000 0.00327 0.00323 3.14113 D22 0.00008 0.00015 0.00000 0.00077 0.00075 0.00083 D23 -0.02063 0.00023 0.00000 0.00251 0.00251 -0.01812 D24 3.13209 -0.00009 0.00000 -0.00161 -0.00160 3.13049 D25 3.11718 0.00036 0.00000 0.00501 0.00500 3.12218 D26 -0.01328 0.00005 0.00000 0.00089 0.00089 -0.01239 D27 -0.00354 -0.00024 0.00000 -0.00327 -0.00326 -0.00680 D28 -3.12979 -0.00034 0.00000 -0.00465 -0.00466 -3.13445 D29 3.12689 0.00007 0.00000 0.00086 0.00086 3.12775 D30 0.00063 -0.00002 0.00000 -0.00052 -0.00053 0.00010 D31 0.04123 -0.00041 0.00000 -0.00534 -0.00534 0.03588 D32 -3.09820 -0.00021 0.00000 -0.00339 -0.00342 -3.10161 D33 -3.11582 -0.00031 0.00000 -0.00394 -0.00393 -3.11975 D34 0.02795 -0.00011 0.00000 -0.00200 -0.00201 0.02594 Item Value Threshold Converged? Maximum Force 0.001349 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.137306 0.001800 NO RMS Displacement 0.038561 0.001200 NO Predicted change in Energy=-1.457190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.225452 -0.084678 3.169800 2 6 0 -0.419408 -0.020157 2.267411 3 6 0 1.054945 -0.083671 2.568640 4 6 0 1.924331 0.909912 2.116006 5 6 0 3.256854 0.874229 2.501081 6 6 0 3.748365 -0.136668 3.313653 7 6 0 2.873837 -1.121308 3.765681 8 6 0 1.531482 -1.086337 3.415187 9 1 0 0.842514 -1.829815 3.795360 10 1 0 3.247481 -1.910997 4.406192 11 1 0 4.792443 -0.153861 3.595352 12 35 0 4.441315 2.256323 1.895877 13 1 0 1.569444 1.711095 1.481928 14 6 0 -0.841094 0.142525 0.824984 15 1 0 -1.924825 0.221270 0.765927 16 1 0 -0.382183 1.028167 0.378422 17 1 0 -0.496643 -0.716027 0.241187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211682 0.000000 3 C 2.358305 1.506151 0.000000 4 C 3.467106 2.526077 1.395678 0.000000 5 C 4.632251 3.790703 2.402195 1.387506 0.000000 6 C 4.976168 4.298666 2.795061 2.420080 1.387000 7 C 4.270110 3.781905 2.412046 2.783675 2.393342 8 C 2.943505 2.502019 1.396090 2.413962 2.767005 9 H 2.777285 2.683642 2.144525 3.390673 3.849163 10 H 4.987106 4.647121 3.394544 3.866937 3.374466 11 H 6.033320 5.380028 3.876591 3.397962 2.147658 12 Br 6.262221 5.380245 4.170813 2.862951 1.918177 13 H 3.726279 2.751318 2.160286 1.081616 2.141581 14 C 2.386947 1.511583 2.585820 3.146934 4.487523 15 H 2.522168 2.139865 3.495968 4.136779 5.503354 16 H 3.121108 2.160706 2.845800 2.890188 4.215681 17 H 3.083267 2.143778 2.867811 3.466949 4.660984 6 7 8 9 10 6 C 0.000000 7 C 1.392352 0.000000 8 C 2.413866 1.387799 0.000000 9 H 3.397464 2.151543 1.082575 0.000000 10 H 2.143074 1.083269 2.146347 2.482654 0.000000 11 H 1.081550 2.155462 3.396445 4.295436 2.476266 12 Br 2.866474 4.166719 4.684956 5.766796 5.009339 13 H 3.393691 3.865161 3.400670 4.291671 4.948401 14 C 5.228246 4.903640 3.721340 3.943070 5.810202 15 H 6.229295 5.816201 4.546919 4.587219 6.674641 16 H 5.199409 5.166763 4.165955 4.619893 6.167339 17 H 5.272172 4.893511 3.784798 3.958031 5.726577 11 12 13 14 15 11 H 0.000000 12 Br 2.969932 0.000000 13 H 4.281629 2.952333 0.000000 14 C 6.284865 5.789542 2.950030 0.000000 15 H 7.298498 6.778346 3.865508 1.088192 0.000000 16 H 6.206657 5.203573 2.343708 1.092876 1.783532 17 H 6.288155 5.996357 3.420391 1.093882 1.787060 16 17 16 H 0.000000 17 H 1.753325 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9004595 0.4702101 0.3930063 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6845539690 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000264 0.048792 0.008273 Rot= 0.999997 -0.002524 0.000369 0.000382 Ang= -0.30 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 Symmetry not 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) = -2958.54497098 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000078594 -0.004265260 -0.000404469 2 6 0.000388391 0.005076560 -0.001003205 3 6 -0.000739939 0.001255202 0.004764340 4 6 0.000521662 -0.001978264 -0.003185192 5 6 -0.000042934 -0.000033290 -0.000013996 6 6 0.000040819 -0.000004217 0.000013246 7 6 0.000009436 0.000037654 0.000005366 8 6 -0.000078823 -0.000063630 -0.000152992 9 1 0.000014133 -0.000017877 0.000014904 10 1 -0.000011210 0.000004301 0.000008260 11 1 -0.000004619 0.000007488 -0.000007723 12 35 0.000020299 0.000005928 0.000003369 13 1 -0.000039019 -0.000007537 -0.000052973 14 6 0.000029783 -0.000014962 -0.000039284 15 1 -0.000028527 -0.000015289 -0.000040692 16 1 0.000040169 0.000051603 0.000073622 17 1 -0.000041027 -0.000038407 0.000017419 ------------------------------------------------------------------- Cartesian Forces: Max 0.005076560 RMS 0.001287258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003642157 RMS 0.000633784 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.45D-04 DEPred=-1.46D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-01 DXNew= 9.2871D-01 5.2471D-01 Trust test= 9.92D-01 RLast= 1.75D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00076 0.01339 0.01725 0.01910 0.02074 Eigenvalues --- 0.02254 0.02376 0.02589 0.02688 0.02916 Eigenvalues --- 0.03341 0.05730 0.06111 0.12192 0.12457 Eigenvalues --- 0.13029 0.13682 0.14426 0.15063 0.15552 Eigenvalues --- 0.16731 0.18932 0.19748 0.21303 0.22101 Eigenvalues --- 0.22953 0.23117 0.24502 0.30822 0.31502 Eigenvalues --- 0.32857 0.34255 0.34808 0.35589 0.35769 Eigenvalues --- 0.35775 0.36186 0.36326 0.42459 0.43571 Eigenvalues --- 0.46031 0.47517 0.48766 0.898021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.94857692D-07 EMin= 7.64705776D-04 Quartic linear search produced a step of 0.02173. Iteration 1 RMS(Cart)= 0.00133903 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28975 -0.00002 -0.00003 -0.00003 -0.00007 2.28968 R2 2.84621 0.00001 0.00004 0.00009 0.00014 2.84635 R3 2.85648 -0.00001 -0.00003 0.00004 0.00002 2.85650 R4 2.63745 -0.00011 -0.00003 -0.00010 -0.00013 2.63732 R5 2.63823 -0.00009 -0.00003 -0.00017 -0.00020 2.63803 R6 2.62201 -0.00001 0.00001 -0.00006 -0.00006 2.62195 R7 2.04396 0.00004 0.00001 0.00008 0.00008 2.04404 R8 2.62105 0.00003 0.00002 0.00003 0.00005 2.62110 R9 3.62483 0.00002 -0.00001 0.00007 0.00006 3.62489 R10 2.63116 0.00004 0.00001 -0.00001 0.00000 2.63117 R11 2.04383 -0.00001 -0.00000 -0.00002 -0.00002 2.04381 R12 2.62256 0.00002 0.00001 0.00008 0.00010 2.62265 R13 2.04708 -0.00000 0.00000 0.00000 0.00000 2.04708 R14 2.04577 0.00001 0.00001 0.00001 0.00002 2.04579 R15 2.05638 0.00003 -0.00000 0.00009 0.00009 2.05647 R16 2.06524 0.00003 -0.00001 0.00003 0.00002 2.06526 R17 2.06714 0.00001 0.00001 0.00002 0.00003 2.06716 A1 2.09438 0.00001 -0.00001 0.00018 0.00017 2.09455 A2 2.13037 0.00009 0.00012 0.00014 0.00025 2.13062 A3 2.05835 -0.00008 -0.00008 -0.00034 -0.00042 2.05793 A4 2.11166 -0.00013 -0.00011 -0.00041 -0.00052 2.11114 A5 2.07795 0.00005 0.00008 0.00029 0.00037 2.07831 A6 2.08899 0.00019 0.00009 0.00027 0.00036 2.08935 A7 2.08279 -0.00008 -0.00005 -0.00008 -0.00012 2.08266 A8 2.10955 -0.00000 0.00001 -0.00024 -0.00023 2.10932 A9 2.09076 0.00008 0.00004 0.00032 0.00036 2.09112 A10 2.11959 -0.00001 -0.00000 -0.00001 -0.00002 2.11958 A11 2.07937 0.00003 -0.00001 0.00011 0.00010 2.07947 A12 2.08422 -0.00002 0.00001 -0.00009 -0.00009 2.08414 A13 2.07491 0.00001 0.00001 -0.00002 -0.00001 2.07491 A14 2.10165 -0.00001 -0.00000 -0.00001 -0.00001 2.10164 A15 2.10660 0.00001 -0.00001 0.00003 0.00002 2.10662 A16 2.10333 0.00001 0.00000 0.00009 0.00009 2.10342 A17 2.08385 0.00001 0.00000 -0.00003 -0.00002 2.08382 A18 2.09593 -0.00001 -0.00000 -0.00006 -0.00007 2.09586 A19 2.09601 -0.00011 -0.00005 -0.00021 -0.00026 2.09575 A20 2.08167 0.00008 0.00007 0.00027 0.00034 2.08201 A21 2.10549 0.00003 -0.00002 -0.00006 -0.00008 2.10541 A22 1.91495 0.00007 0.00007 0.00044 0.00051 1.91546 A23 1.93905 -0.00014 0.00005 -0.00086 -0.00082 1.93824 A24 1.91448 -0.00001 -0.00013 -0.00002 -0.00016 1.91433 A25 1.91492 0.00003 0.00011 0.00021 0.00032 1.91524 A26 1.91923 -0.00004 -0.00003 -0.00046 -0.00049 1.91875 A27 1.86058 0.00008 -0.00007 0.00069 0.00062 1.86120 D1 -2.19911 -0.00364 0.00000 0.00000 -0.00000 -2.19911 D2 0.83943 -0.00227 0.00068 0.00162 0.00229 0.84173 D3 0.92878 -0.00200 0.00105 -0.00118 -0.00013 0.92865 D4 -2.31585 -0.00062 0.00173 0.00043 0.00216 -2.31369 D5 0.03392 0.00084 0.00152 0.00015 0.00167 0.03559 D6 2.15443 0.00084 0.00174 0.00013 0.00187 2.15631 D7 -2.07613 0.00085 0.00159 0.00045 0.00205 -2.07409 D8 -3.09367 -0.00083 0.00044 0.00136 0.00180 -3.09187 D9 -0.97316 -0.00084 0.00066 0.00134 0.00200 -0.97116 D10 1.07946 -0.00083 0.00052 0.00166 0.00218 1.08164 D11 3.05354 0.00074 0.00035 0.00079 0.00114 3.05468 D12 -0.07381 0.00080 0.00043 0.00018 0.00061 -0.07320 D13 0.01564 -0.00064 -0.00033 -0.00084 -0.00117 0.01447 D14 -3.11171 -0.00058 -0.00025 -0.00145 -0.00170 -3.11341 D15 -3.08010 -0.00068 -0.00034 -0.00027 -0.00061 -3.08070 D16 0.05746 -0.00079 -0.00038 -0.00085 -0.00123 0.05622 D17 -0.04019 0.00066 0.00031 0.00129 0.00160 -0.03858 D18 3.09737 0.00055 0.00027 0.00070 0.00098 3.09834 D19 0.01363 0.00025 0.00015 -0.00002 0.00012 0.01376 D20 -3.12667 0.00017 0.00009 -0.00007 0.00003 -3.12665 D21 3.14113 0.00018 0.00007 0.00058 0.00065 -3.14140 D22 0.00083 0.00011 0.00002 0.00053 0.00055 0.00138 D23 -0.01812 0.00014 0.00005 0.00044 0.00049 -0.01762 D24 3.13049 -0.00004 -0.00003 0.00021 0.00018 3.13067 D25 3.12218 0.00022 0.00011 0.00049 0.00059 3.12277 D26 -0.01239 0.00004 0.00002 0.00026 0.00028 -0.01211 D27 -0.00680 -0.00013 -0.00007 0.00001 -0.00006 -0.00686 D28 -3.13445 -0.00021 -0.00010 -0.00013 -0.00023 -3.13468 D29 3.12775 0.00005 0.00002 0.00023 0.00025 3.12801 D30 0.00010 -0.00004 -0.00001 0.00010 0.00008 0.00019 D31 0.03588 -0.00027 -0.00012 -0.00088 -0.00099 0.03489 D32 -3.10161 -0.00016 -0.00007 -0.00028 -0.00036 -3.10197 D33 -3.11975 -0.00019 -0.00009 -0.00074 -0.00082 -3.12057 D34 0.02594 -0.00008 -0.00004 -0.00014 -0.00018 0.02575 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.006445 0.001800 NO RMS Displacement 0.001339 0.001200 NO Predicted change in Energy=-5.384256D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.226394 -0.083521 3.169869 2 6 0 -0.419798 -0.019679 2.267973 3 6 0 1.054481 -0.083124 2.569941 4 6 0 1.923559 0.910388 2.116767 5 6 0 3.256261 0.874554 2.501102 6 6 0 3.748124 -0.136507 3.313300 7 6 0 2.873863 -1.121452 3.765184 8 6 0 1.531358 -1.086700 3.415045 9 1 0 0.842800 -1.830711 3.794951 10 1 0 3.247839 -1.911373 4.405216 11 1 0 4.792310 -0.153726 3.594564 12 35 0 4.440704 2.256479 1.895369 13 1 0 1.568150 1.711224 1.482468 14 6 0 -0.840186 0.142271 0.825074 15 1 0 -1.923741 0.222978 0.764625 16 1 0 -0.378773 1.026679 0.378620 17 1 0 -0.497154 -0.717779 0.242620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211647 0.000000 3 C 2.358454 1.506224 0.000000 4 C 3.466855 2.525710 1.395611 0.000000 5 C 4.632423 3.790437 2.402024 1.387476 0.000000 6 C 4.976867 4.298597 2.794843 2.420066 1.387025 7 C 4.271277 3.782030 2.411821 2.783654 2.393360 8 C 2.944770 2.502263 1.395986 2.414065 2.767147 9 H 2.779381 2.684334 2.144648 3.390865 3.849324 10 H 4.988575 4.647352 3.394340 3.866917 3.374479 11 H 6.034077 5.379952 3.876364 3.397933 2.147665 12 Br 6.262264 5.379983 4.170767 2.863040 1.918212 13 H 3.725307 2.750452 2.160125 1.081660 2.141810 14 C 2.387091 1.511592 2.585562 3.145912 4.486222 15 H 2.522982 2.140276 3.496094 4.135522 5.502029 16 H 3.121230 2.160139 2.843900 2.887111 4.212071 17 H 3.082671 2.143684 2.868238 3.467450 4.660943 6 7 8 9 10 6 C 0.000000 7 C 1.392354 0.000000 8 C 2.413975 1.387849 0.000000 9 H 3.397532 2.151546 1.082586 0.000000 10 H 2.143062 1.083270 2.146353 2.482568 0.000000 11 H 1.081540 2.155468 3.396539 4.295470 2.476260 12 Br 2.866457 4.166727 4.685143 5.767014 5.009316 13 H 3.393868 3.865195 3.400675 4.291738 4.948436 14 C 5.227005 4.902591 3.720557 3.942749 5.809201 15 H 6.228566 5.816172 4.547273 4.588493 6.674923 16 H 5.195828 5.163615 4.163514 4.618250 6.164246 17 H 5.271560 4.892358 3.783550 3.956406 5.725107 11 12 13 14 15 11 H 0.000000 12 Br 2.969845 0.000000 13 H 4.281845 2.952856 0.000000 14 C 6.283526 5.788196 2.948536 0.000000 15 H 7.297657 6.776420 3.863092 1.088237 0.000000 16 H 6.202882 5.200028 2.340425 1.092886 1.783777 17 H 6.287457 5.996686 3.420930 1.093896 1.786802 16 17 16 H 0.000000 17 H 1.753751 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9002237 0.4702611 0.3930561 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6952130061 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001089 0.000103 0.000336 Rot= 1.000000 0.000034 -0.000044 0.000003 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) = -2958.54497156 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000100288 -0.004266293 -0.000377512 2 6 0.000395903 0.005040661 -0.000976674 3 6 -0.000852328 0.001172060 0.004552436 4 6 0.000555221 -0.001948201 -0.003167115 5 6 -0.000009885 -0.000011296 -0.000005643 6 6 0.000010423 -0.000009638 0.000002270 7 6 0.000010283 0.000014081 0.000000323 8 6 -0.000024444 -0.000003030 -0.000026699 9 1 0.000004868 -0.000001828 0.000004575 10 1 -0.000005395 -0.000001463 0.000000112 11 1 -0.000001213 0.000007603 -0.000002399 12 35 0.000008071 0.000001379 0.000003783 13 1 0.000002238 -0.000001971 -0.000001729 14 6 0.000004639 -0.000004370 -0.000008464 15 1 -0.000000491 0.000008472 -0.000000599 16 1 0.000000849 0.000003811 -0.000001025 17 1 0.000001547 0.000000023 0.000004361 ------------------------------------------------------------------- Cartesian Forces: Max 0.005040661 RMS 0.001266727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612299 RMS 0.000627565 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.75D-07 DEPred=-5.38D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.08D-03 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00076 0.01317 0.01726 0.01901 0.02084 Eigenvalues --- 0.02261 0.02383 0.02591 0.02691 0.02898 Eigenvalues --- 0.03195 0.05735 0.06121 0.12097 0.12519 Eigenvalues --- 0.13143 0.13776 0.14160 0.15072 0.15553 Eigenvalues --- 0.16746 0.19013 0.19769 0.21318 0.22130 Eigenvalues --- 0.22922 0.23078 0.24479 0.30886 0.31492 Eigenvalues --- 0.32871 0.34248 0.34780 0.35600 0.35768 Eigenvalues --- 0.35798 0.36190 0.36324 0.42267 0.43566 Eigenvalues --- 0.46056 0.47525 0.48709 0.898741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.01965832D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65603 -0.65603 Iteration 1 RMS(Cart)= 0.00095619 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28968 0.00001 -0.00004 0.00004 0.00000 2.28968 R2 2.84635 0.00001 0.00009 -0.00001 0.00008 2.84643 R3 2.85650 0.00000 0.00001 -0.00002 -0.00000 2.85649 R4 2.63732 -0.00003 -0.00008 0.00006 -0.00002 2.63730 R5 2.63803 -0.00004 -0.00013 0.00008 -0.00004 2.63799 R6 2.62195 0.00000 -0.00004 0.00003 -0.00000 2.62195 R7 2.04404 -0.00000 0.00006 -0.00006 -0.00001 2.04404 R8 2.62110 0.00002 0.00003 -0.00003 0.00000 2.62110 R9 3.62489 0.00000 0.00004 -0.00001 0.00003 3.62493 R10 2.63117 0.00002 0.00000 -0.00003 -0.00003 2.63114 R11 2.04381 -0.00000 -0.00001 0.00001 -0.00001 2.04381 R12 2.62265 0.00001 0.00006 -0.00002 0.00004 2.62270 R13 2.04708 -0.00000 0.00000 -0.00000 -0.00000 2.04708 R14 2.04579 -0.00000 0.00001 -0.00002 -0.00000 2.04579 R15 2.05647 0.00000 0.00006 -0.00005 0.00000 2.05647 R16 2.06526 0.00000 0.00001 -0.00004 -0.00002 2.06523 R17 2.06716 -0.00000 0.00002 0.00001 0.00003 2.06719 A1 2.09455 -0.00002 0.00011 -0.00014 -0.00003 2.09452 A2 2.13062 0.00005 0.00017 -0.00006 0.00011 2.13073 A3 2.05793 -0.00000 -0.00028 0.00021 -0.00007 2.05786 A4 2.11114 0.00000 -0.00034 0.00039 0.00005 2.11119 A5 2.07831 -0.00000 0.00024 -0.00026 -0.00002 2.07829 A6 2.08935 0.00012 0.00024 -0.00023 0.00001 2.08936 A7 2.08266 -0.00006 -0.00008 0.00008 -0.00001 2.08266 A8 2.10932 0.00003 -0.00015 0.00018 0.00003 2.10934 A9 2.09112 0.00003 0.00024 -0.00026 -0.00002 2.09110 A10 2.11958 -0.00000 -0.00001 0.00004 0.00003 2.11961 A11 2.07947 0.00001 0.00007 -0.00002 0.00004 2.07951 A12 2.08414 -0.00001 -0.00006 -0.00001 -0.00007 2.08407 A13 2.07491 0.00002 -0.00000 -0.00004 -0.00004 2.07487 A14 2.10164 -0.00002 -0.00001 -0.00004 -0.00005 2.10159 A15 2.10662 0.00000 0.00001 0.00008 0.00009 2.10671 A16 2.10342 0.00000 0.00006 -0.00003 0.00003 2.10345 A17 2.08382 0.00001 -0.00002 0.00005 0.00004 2.08386 A18 2.09586 -0.00001 -0.00004 -0.00002 -0.00006 2.09580 A19 2.09575 -0.00006 -0.00017 0.00016 -0.00001 2.09574 A20 2.08201 0.00004 0.00022 -0.00015 0.00007 2.08208 A21 2.10541 0.00002 -0.00006 -0.00001 -0.00006 2.10535 A22 1.91546 0.00000 0.00033 -0.00025 0.00008 1.91554 A23 1.93824 -0.00000 -0.00054 0.00072 0.00018 1.93842 A24 1.91433 -0.00001 -0.00010 -0.00018 -0.00028 1.91404 A25 1.91524 -0.00000 0.00021 -0.00009 0.00011 1.91535 A26 1.91875 0.00000 -0.00032 0.00026 -0.00006 1.91869 A27 1.86120 0.00000 0.00041 -0.00045 -0.00004 1.86116 D1 -2.19911 -0.00361 -0.00000 0.00000 -0.00000 -2.19911 D2 0.84173 -0.00229 0.00150 -0.00112 0.00038 0.84211 D3 0.92865 -0.00196 -0.00009 0.00020 0.00012 0.92877 D4 -2.31369 -0.00064 0.00142 -0.00092 0.00050 -2.31319 D5 0.03559 0.00085 0.00109 0.00129 0.00238 0.03797 D6 2.15631 0.00085 0.00123 0.00148 0.00270 2.15901 D7 -2.07409 0.00084 0.00134 0.00124 0.00258 -2.07150 D8 -3.09187 -0.00084 0.00118 0.00108 0.00226 -3.08961 D9 -0.97116 -0.00084 0.00131 0.00127 0.00258 -0.96858 D10 1.08164 -0.00084 0.00143 0.00103 0.00246 1.08410 D11 3.05468 0.00071 0.00075 -0.00045 0.00029 3.05497 D12 -0.07320 0.00079 0.00040 -0.00012 0.00027 -0.07293 D13 0.01447 -0.00061 -0.00077 0.00068 -0.00009 0.01438 D14 -3.11341 -0.00054 -0.00112 0.00101 -0.00011 -3.11352 D15 -3.08070 -0.00068 -0.00040 0.00020 -0.00019 -3.08090 D16 0.05622 -0.00077 -0.00081 0.00049 -0.00032 0.05590 D17 -0.03858 0.00062 0.00105 -0.00087 0.00018 -0.03840 D18 3.09834 0.00053 0.00064 -0.00059 0.00005 3.09839 D19 0.01376 0.00024 0.00008 -0.00010 -0.00002 0.01373 D20 -3.12665 0.00017 0.00002 0.00008 0.00009 -3.12655 D21 -3.14140 0.00017 0.00042 -0.00043 -0.00000 -3.14141 D22 0.00138 0.00009 0.00036 -0.00025 0.00011 0.00149 D23 -0.01762 0.00013 0.00032 -0.00028 0.00004 -0.01758 D24 3.13067 -0.00004 0.00012 0.00001 0.00013 3.13081 D25 3.12277 0.00021 0.00039 -0.00046 -0.00007 3.12270 D26 -0.01211 0.00004 0.00018 -0.00017 0.00002 -0.01210 D27 -0.00686 -0.00013 -0.00004 0.00009 0.00005 -0.00681 D28 -3.13468 -0.00021 -0.00015 0.00016 0.00001 -3.13467 D29 3.12801 0.00004 0.00017 -0.00020 -0.00004 3.12797 D30 0.00019 -0.00004 0.00006 -0.00014 -0.00008 0.00011 D31 0.03489 -0.00025 -0.00065 0.00048 -0.00017 0.03472 D32 -3.10197 -0.00016 -0.00023 0.00020 -0.00003 -3.10200 D33 -3.12057 -0.00017 -0.00054 0.00042 -0.00012 -3.12069 D34 0.02575 -0.00008 -0.00012 0.00013 0.00001 0.02576 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.003821 0.001800 NO RMS Displacement 0.000956 0.001200 YES Predicted change in Energy=-4.402805D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.226527 -0.083648 3.169895 2 6 0 -0.419906 -0.019667 2.268031 3 6 0 1.054402 -0.082917 2.570114 4 6 0 1.923419 0.910689 2.117056 5 6 0 3.256160 0.874774 2.501238 6 6 0 3.748141 -0.136431 3.313188 7 6 0 2.873929 -1.121467 3.764923 8 6 0 1.531384 -1.086719 3.414850 9 1 0 0.842937 -1.830873 3.794669 10 1 0 3.247918 -1.911530 4.404771 11 1 0 4.792341 -0.153574 3.594390 12 35 0 4.440576 2.256890 1.895833 13 1 0 1.567966 1.711657 1.482954 14 6 0 -0.840111 0.142104 0.825060 15 1 0 -1.923500 0.225000 0.764575 16 1 0 -0.376773 1.025012 0.377661 17 1 0 -0.498953 -0.719300 0.243481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211648 0.000000 3 C 2.358469 1.506267 0.000000 4 C 3.466891 2.525772 1.395601 0.000000 5 C 4.632510 3.790497 2.402010 1.387474 0.000000 6 C 4.977012 4.298675 2.794862 2.420083 1.387027 7 C 4.271401 3.782062 2.411811 2.783629 2.393319 8 C 2.944865 2.502264 1.395962 2.414042 2.767127 9 H 2.779536 2.684374 2.144669 3.390868 3.849303 10 H 4.988661 4.647337 3.394305 3.866893 3.374462 11 H 6.034224 5.380025 3.876379 3.397923 2.147634 12 Br 6.262380 5.380104 4.170793 2.863088 1.918228 13 H 3.725330 2.750539 2.160130 1.081658 2.141792 14 C 2.387159 1.511590 2.585541 3.145961 4.486179 15 H 2.523211 2.140335 3.496095 4.134992 5.501552 16 H 3.122143 2.160258 2.842995 2.886078 4.210742 17 H 3.081772 2.143487 2.868993 3.469155 4.662554 6 7 8 9 10 6 C 0.000000 7 C 1.392339 0.000000 8 C 2.414000 1.387871 0.000000 9 H 3.397524 2.151528 1.082583 0.000000 10 H 2.143071 1.083270 2.146333 2.482472 0.000000 11 H 1.081536 2.155505 3.396591 4.295490 2.476362 12 Br 2.866417 4.166674 4.685139 5.767008 5.009284 13 H 3.393870 3.865167 3.400658 4.291761 4.948408 14 C 5.226894 4.902397 3.720350 3.942570 5.808935 15 H 6.228448 5.816389 4.547613 4.589254 6.675279 16 H 5.194342 5.162168 4.162330 4.617328 6.162733 17 H 5.272632 4.892711 3.783497 3.955654 5.725102 11 12 13 14 15 11 H 0.000000 12 Br 2.969709 0.000000 13 H 4.281804 2.952902 0.000000 14 C 6.283400 5.788308 2.948754 0.000000 15 H 7.297512 6.775675 3.862195 1.088238 0.000000 16 H 6.201302 5.198963 2.339906 1.092874 1.783840 17 H 6.288595 5.998909 3.423156 1.093911 1.786778 16 17 16 H 0.000000 17 H 1.753726 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9003281 0.4702392 0.3930527 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6929807590 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.37D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000073 0.000575 0.000031 Rot= 1.000000 -0.000065 0.000011 -0.000035 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) = -2958.54497160 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000103990 -0.004263417 -0.000393442 2 6 0.000420739 0.005056452 -0.000957392 3 6 -0.000874928 0.001148677 0.004516881 4 6 0.000565950 -0.001939036 -0.003167245 5 6 -0.000004029 -0.000000217 0.000001133 6 6 0.000001675 0.000001003 0.000000455 7 6 -0.000001766 -0.000002556 0.000000977 8 6 -0.000001146 0.000001012 -0.000000465 9 1 0.000000127 -0.000001379 0.000000420 10 1 -0.000000685 -0.000000873 -0.000000216 11 1 -0.000000248 -0.000000897 -0.000000568 12 35 0.000001733 -0.000000566 0.000000129 13 1 -0.000001044 -0.000000221 -0.000001633 14 6 0.000002183 -0.000000596 -0.000001782 15 1 -0.000001205 -0.000000184 -0.000000709 16 1 -0.000000434 0.000001907 0.000002114 17 1 -0.000002931 0.000000892 0.000001344 ------------------------------------------------------------------- Cartesian Forces: Max 0.005056452 RMS 0.001264930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003608058 RMS 0.000626813 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.13D-08 DEPred=-4.40D-08 R= 9.38D-01 Trust test= 9.38D-01 RLast= 6.21D-03 DXMaxT set to 5.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00083 0.01356 0.01727 0.01879 0.02074 Eigenvalues --- 0.02257 0.02384 0.02594 0.02694 0.02899 Eigenvalues --- 0.03110 0.05742 0.06139 0.11987 0.12548 Eigenvalues --- 0.13112 0.13729 0.14076 0.15071 0.15551 Eigenvalues --- 0.16693 0.18892 0.19764 0.21258 0.22138 Eigenvalues --- 0.22918 0.23221 0.24810 0.30872 0.31458 Eigenvalues --- 0.32884 0.34232 0.34787 0.35612 0.35766 Eigenvalues --- 0.35819 0.36190 0.36322 0.42091 0.43566 Eigenvalues --- 0.46099 0.47531 0.48673 0.897891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.12197494D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87263 0.13842 -0.01105 Iteration 1 RMS(Cart)= 0.00012278 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28968 0.00000 -0.00000 0.00000 0.00000 2.28969 R2 2.84643 -0.00000 -0.00001 -0.00001 -0.00002 2.84642 R3 2.85649 -0.00000 0.00000 0.00000 0.00000 2.85650 R4 2.63730 -0.00003 0.00000 -0.00000 -0.00000 2.63730 R5 2.63799 -0.00003 0.00000 -0.00000 -0.00000 2.63799 R6 2.62195 0.00000 0.00000 -0.00000 -0.00000 2.62194 R7 2.04404 0.00000 0.00000 0.00000 0.00000 2.04404 R8 2.62110 0.00003 0.00000 0.00000 0.00000 2.62110 R9 3.62493 0.00000 -0.00000 0.00001 0.00001 3.62493 R10 2.63114 0.00003 0.00000 -0.00000 0.00000 2.63114 R11 2.04381 -0.00000 0.00000 -0.00000 -0.00000 2.04381 R12 2.62270 -0.00000 -0.00000 0.00000 -0.00000 2.62269 R13 2.04708 0.00000 0.00000 0.00000 0.00000 2.04708 R14 2.04579 0.00000 0.00000 0.00000 0.00000 2.04579 R15 2.05647 0.00000 0.00000 0.00000 0.00000 2.05648 R16 2.06523 0.00000 0.00000 0.00000 0.00000 2.06524 R17 2.06719 -0.00000 -0.00000 -0.00001 -0.00001 2.06718 A1 2.09452 -0.00002 0.00001 -0.00001 -0.00000 2.09451 A2 2.13073 0.00003 -0.00001 -0.00001 -0.00002 2.13071 A3 2.05786 0.00001 0.00000 0.00001 0.00002 2.05788 A4 2.11119 -0.00000 -0.00001 0.00000 -0.00001 2.11118 A5 2.07829 -0.00000 0.00001 -0.00001 -0.00001 2.07829 A6 2.08936 0.00012 0.00000 0.00001 0.00001 2.08937 A7 2.08266 -0.00006 -0.00000 -0.00001 -0.00001 2.08265 A8 2.10934 0.00003 -0.00001 -0.00000 -0.00001 2.10934 A9 2.09110 0.00003 0.00001 0.00001 0.00002 2.09112 A10 2.11961 -0.00001 -0.00000 0.00001 0.00000 2.11961 A11 2.07951 0.00000 -0.00000 0.00001 0.00001 2.07952 A12 2.08407 0.00000 0.00001 -0.00002 -0.00001 2.08406 A13 2.07487 0.00002 0.00001 -0.00000 0.00000 2.07487 A14 2.10159 -0.00001 0.00001 -0.00001 -0.00000 2.10159 A15 2.10671 -0.00001 -0.00001 0.00001 -0.00000 2.10671 A16 2.10345 -0.00000 -0.00000 -0.00000 -0.00001 2.10344 A17 2.08386 0.00001 -0.00000 0.00001 0.00000 2.08386 A18 2.09580 0.00000 0.00001 -0.00001 0.00000 2.09580 A19 2.09574 -0.00005 -0.00000 -0.00000 -0.00000 2.09574 A20 2.08208 0.00003 -0.00001 0.00001 0.00001 2.08209 A21 2.10535 0.00003 0.00001 -0.00001 -0.00001 2.10534 A22 1.91554 0.00000 -0.00000 -0.00001 -0.00001 1.91553 A23 1.93842 -0.00000 -0.00003 -0.00001 -0.00004 1.93838 A24 1.91404 0.00000 0.00003 0.00001 0.00004 1.91409 A25 1.91535 0.00000 -0.00001 -0.00001 -0.00002 1.91533 A26 1.91869 -0.00000 0.00000 -0.00001 -0.00000 1.91868 A27 1.86116 0.00000 0.00001 0.00002 0.00003 1.86119 D1 -2.19911 -0.00361 0.00000 0.00000 -0.00000 -2.19912 D2 0.84211 -0.00229 -0.00002 -0.00002 -0.00004 0.84207 D3 0.92877 -0.00195 -0.00002 -0.00003 -0.00005 0.92872 D4 -2.31319 -0.00064 -0.00004 -0.00005 -0.00009 -2.31328 D5 0.03797 0.00084 -0.00029 -0.00000 -0.00029 0.03768 D6 2.15901 0.00084 -0.00032 -0.00003 -0.00035 2.15866 D7 -2.07150 0.00085 -0.00031 0.00000 -0.00031 -2.07181 D8 -3.08961 -0.00085 -0.00027 0.00003 -0.00024 -3.08985 D9 -0.96858 -0.00085 -0.00031 0.00000 -0.00030 -0.96888 D10 1.08410 -0.00084 -0.00029 0.00003 -0.00026 1.08384 D11 3.05497 0.00071 -0.00002 -0.00004 -0.00007 3.05490 D12 -0.07293 0.00078 -0.00003 -0.00005 -0.00008 -0.07301 D13 0.01438 -0.00061 -0.00000 -0.00003 -0.00003 0.01435 D14 -3.11352 -0.00053 -0.00000 -0.00003 -0.00003 -3.11356 D15 -3.08090 -0.00068 0.00002 0.00004 0.00005 -3.08084 D16 0.05590 -0.00076 0.00003 0.00003 0.00005 0.05595 D17 -0.03840 0.00061 -0.00001 0.00002 0.00001 -0.03838 D18 3.09839 0.00053 0.00000 0.00001 0.00001 3.09841 D19 0.01373 0.00025 0.00000 0.00001 0.00002 0.01375 D20 -3.12655 0.00016 -0.00001 0.00001 0.00000 -3.12655 D21 -3.14141 0.00017 0.00001 0.00002 0.00003 -3.14138 D22 0.00149 0.00009 -0.00001 0.00002 0.00001 0.00150 D23 -0.01758 0.00012 0.00000 0.00000 0.00000 -0.01758 D24 3.13081 -0.00004 -0.00001 0.00000 -0.00001 3.13079 D25 3.12270 0.00021 0.00002 0.00000 0.00002 3.12272 D26 -0.01210 0.00004 0.00000 0.00000 0.00000 -0.01209 D27 -0.00681 -0.00013 -0.00001 -0.00001 -0.00002 -0.00683 D28 -3.13467 -0.00021 -0.00000 -0.00001 -0.00002 -3.13469 D29 3.12797 0.00004 0.00001 -0.00001 0.00000 3.12797 D30 0.00011 -0.00004 0.00001 -0.00001 0.00000 0.00011 D31 0.03472 -0.00024 0.00001 -0.00000 0.00001 0.03473 D32 -3.10200 -0.00016 0.00000 0.00001 0.00001 -3.10200 D33 -3.12069 -0.00016 0.00001 0.00000 0.00001 -3.12069 D34 0.02576 -0.00008 -0.00000 0.00001 0.00001 0.02577 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.098727D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2116 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5063 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5116 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3956 -DE/DX = 0.0 ! ! R5 R(3,8) 1.396 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.387 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9182 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3923 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3879 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0826 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0882 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0939 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.007 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.0816 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.9066 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.962 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.0774 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7114 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.3275 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.8564 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.8114 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4444 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1473 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4083 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8811 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4121 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7057 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5186 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.3964 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0803 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0772 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.2946 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.6276 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.7526 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.0632 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.6666 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.7417 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9326 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.6364 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0 -DE/DX = -0.0036 ! ! D2 D(1,2,3,8) 48.2491 -DE/DX = -0.0023 ! ! D3 D(14,2,3,4) 53.2147 -DE/DX = -0.002 ! ! D4 D(14,2,3,8) -132.5362 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) 2.1757 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 123.702 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -118.6883 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) -177.0216 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -55.4953 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 62.1143 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 175.0369 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -4.1786 -DE/DX = 0.0008 ! ! D13 D(8,3,4,5) 0.8239 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) -178.3916 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -176.5224 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 3.2026 -DE/DX = -0.0008 ! ! D17 D(4,3,8,7) -2.2 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 177.5249 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.7868 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.1383 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) -179.9894 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 0.0855 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -1.0074 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.382 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 178.9175 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.6931 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3901 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.6034 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.2193 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.006 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.9895 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -177.7317 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.8026 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 1.4762 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01399940 RMS(Int)= 0.00899310 Iteration 2 RMS(Cart)= 0.00018706 RMS(Int)= 0.00899174 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00899174 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00899174 Iteration 1 RMS(Cart)= 0.00803815 RMS(Int)= 0.00516948 Iteration 2 RMS(Cart)= 0.00461735 RMS(Int)= 0.00576625 Iteration 3 RMS(Cart)= 0.00265218 RMS(Int)= 0.00655083 Iteration 4 RMS(Cart)= 0.00152340 RMS(Int)= 0.00710066 Iteration 5 RMS(Cart)= 0.00087505 RMS(Int)= 0.00744155 Iteration 6 RMS(Cart)= 0.00050264 RMS(Int)= 0.00764444 Iteration 7 RMS(Cart)= 0.00028872 RMS(Int)= 0.00776312 Iteration 8 RMS(Cart)= 0.00016585 RMS(Int)= 0.00783196 Iteration 9 RMS(Cart)= 0.00009527 RMS(Int)= 0.00787172 Iteration 10 RMS(Cart)= 0.00005472 RMS(Int)= 0.00789463 Iteration 11 RMS(Cart)= 0.00003143 RMS(Int)= 0.00790781 Iteration 12 RMS(Cart)= 0.00001806 RMS(Int)= 0.00791539 Iteration 13 RMS(Cart)= 0.00001037 RMS(Int)= 0.00791974 Iteration 14 RMS(Cart)= 0.00000596 RMS(Int)= 0.00792224 Iteration 15 RMS(Cart)= 0.00000342 RMS(Int)= 0.00792368 Iteration 16 RMS(Cart)= 0.00000197 RMS(Int)= 0.00792451 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00792498 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00792526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.212852 0.002672 3.178196 2 6 0 -0.416585 -0.014184 2.264755 3 6 0 1.060140 -0.089416 2.551930 4 6 0 1.927240 0.917756 2.124417 5 6 0 3.258203 0.882852 2.514674 6 6 0 3.750966 -0.136175 3.315497 7 6 0 2.877835 -1.127923 3.753071 8 6 0 1.536964 -1.094150 3.396432 9 1 0 0.848955 -1.842137 3.769465 10 1 0 3.250682 -1.921691 4.388991 11 1 0 4.793584 -0.151817 3.602595 12 35 0 4.438184 2.280317 1.936369 13 1 0 1.571212 1.728206 1.502786 14 6 0 -0.850329 0.120716 0.822999 15 1 0 -1.930874 0.240732 0.773784 16 1 0 -0.361956 0.973187 0.344048 17 1 0 -0.547965 -0.768945 0.262681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211899 0.000000 3 C 2.359488 1.506269 0.000000 4 C 3.436278 2.526207 1.396074 0.000000 5 C 4.604923 3.790937 2.403783 1.387437 0.000000 6 C 4.967657 4.299700 2.797457 2.419797 1.386560 7 C 4.282809 3.782685 2.413556 2.782256 2.391970 8 C 2.968524 2.502673 1.396437 2.412074 2.765628 9 H 2.829129 2.684615 2.144533 3.389084 3.847667 10 H 5.009225 4.647559 3.395659 3.865521 3.373216 11 H 6.023392 5.380950 3.878968 3.397783 2.147442 12 Br 6.218039 5.379717 4.172017 2.863001 1.918254 13 H 3.679059 2.750974 2.160010 1.081669 2.141139 14 C 2.385856 1.511619 2.585198 3.169204 4.508065 15 H 2.520600 2.140339 3.495278 4.143382 5.510856 16 H 3.114212 2.160325 2.833059 2.900552 4.222005 17 H 3.088316 2.143648 2.878962 3.526707 4.720892 6 7 8 9 10 6 C 0.000000 7 C 1.391902 0.000000 8 C 2.413725 1.387901 0.000000 9 H 3.396772 2.150982 1.082587 0.000000 10 H 2.142602 1.083271 2.146352 2.481618 0.000000 11 H 1.081537 2.155347 3.396479 4.294779 2.476171 12 Br 2.865955 4.165476 4.683576 5.765191 5.008232 13 H 3.393105 3.863744 3.398935 4.290319 4.946973 14 C 5.239318 4.903431 3.714516 3.927089 5.805688 15 H 6.235838 5.820056 4.548197 4.586927 6.677898 16 H 5.193873 5.150956 4.146906 4.596285 6.147604 17 H 5.310451 4.903855 3.777973 3.924368 5.725817 11 12 13 14 15 11 H 0.000000 12 Br 2.969494 0.000000 13 H 4.281047 2.951668 0.000000 14 C 6.297157 5.819952 2.984962 0.000000 15 H 7.305793 6.787961 3.874098 1.088303 0.000000 16 H 6.201884 5.223544 2.376945 1.092982 1.784003 17 H 6.329931 6.079549 3.502076 1.094019 1.786928 16 17 16 H 0.000000 17 H 1.753923 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8876198 0.4703568 0.3942518 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6047564157 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.38D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.015708 0.056091 0.001181 Rot= 0.999992 -0.003769 0.001453 -0.000289 Ang= -0.46 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) = -2958.54392934 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000638950 -0.006440455 -0.000415929 2 6 -0.000339580 0.011151094 -0.002076461 3 6 0.000177824 0.000451315 0.008048726 4 6 -0.000291008 -0.002223239 -0.004518631 5 6 -0.000130666 0.000049772 -0.000036732 6 6 0.000200685 0.000047119 0.000205262 7 6 -0.000127032 -0.000182272 0.000156426 8 6 -0.000140166 -0.000557551 -0.001112040 9 1 0.000125360 -0.000235032 0.000059103 10 1 -0.000046938 0.000001991 0.000034297 11 1 -0.000002326 -0.000041103 -0.000039854 12 35 -0.000068065 -0.000013825 -0.000010184 13 1 -0.000075539 0.000027674 -0.000185447 14 6 -0.000165147 -0.002008193 -0.000115286 15 1 -0.000001335 -0.000077420 -0.000047448 16 1 0.000292317 -0.000050395 0.000371087 17 1 -0.000047333 0.000100521 -0.000316891 ------------------------------------------------------------------- Cartesian Forces: Max 0.011151094 RMS 0.002290607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004857350 RMS 0.000929463 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.01361 0.01727 0.01878 0.02074 Eigenvalues --- 0.02257 0.02385 0.02594 0.02694 0.02899 Eigenvalues --- 0.03118 0.05743 0.06139 0.11987 0.12548 Eigenvalues --- 0.13110 0.13727 0.14075 0.15069 0.15551 Eigenvalues --- 0.16692 0.18853 0.19717 0.21245 0.22125 Eigenvalues --- 0.22913 0.23226 0.24787 0.30870 0.31457 Eigenvalues --- 0.32861 0.34231 0.34783 0.35610 0.35765 Eigenvalues --- 0.35810 0.36189 0.36320 0.42082 0.43553 Eigenvalues --- 0.46093 0.47526 0.48672 0.897881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.86821758D-04 EMin= 8.27780024D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03310380 RMS(Int)= 0.00056287 Iteration 2 RMS(Cart)= 0.00078190 RMS(Int)= 0.00007459 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007459 Iteration 1 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000616 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000688 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000781 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000847 Iteration 5 RMS(Cart)= 0.00000106 RMS(Int)= 0.00000888 Iteration 6 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000912 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29016 -0.00082 0.00000 -0.00146 -0.00146 2.28869 R2 2.84644 0.00026 0.00000 0.00196 0.00196 2.84840 R3 2.85655 -0.00010 0.00000 -0.00085 -0.00085 2.85570 R4 2.63820 -0.00069 0.00000 -0.00170 -0.00169 2.63651 R5 2.63888 -0.00016 0.00000 -0.00192 -0.00191 2.63697 R6 2.62188 -0.00001 0.00000 0.00001 0.00001 2.62189 R7 2.04406 0.00015 0.00000 0.00061 0.00061 2.04467 R8 2.62022 0.00043 0.00000 0.00109 0.00107 2.62129 R9 3.62498 -0.00005 0.00000 -0.00007 -0.00007 3.62490 R10 2.63031 0.00031 0.00000 0.00041 0.00040 2.63071 R11 2.04381 -0.00001 0.00000 -0.00009 -0.00009 2.04372 R12 2.62275 -0.00007 0.00000 0.00070 0.00070 2.62345 R13 2.04709 0.00000 0.00000 0.00001 0.00001 2.04710 R14 2.04579 0.00010 0.00000 0.00035 0.00035 2.04614 R15 2.05659 -0.00001 0.00000 0.00016 0.00016 2.05675 R16 2.06544 -0.00007 0.00000 -0.00001 -0.00001 2.06543 R17 2.06740 0.00007 0.00000 0.00003 0.00003 2.06743 A1 2.09572 -0.00066 0.00000 0.00017 -0.00013 2.09559 A2 2.12836 0.00093 0.00000 0.00536 0.00506 2.13342 A3 2.05738 -0.00009 0.00000 -0.00303 -0.00334 2.05405 A4 2.11122 -0.00140 0.00000 -0.00616 -0.00636 2.10486 A5 2.07830 0.00067 0.00000 0.00496 0.00478 2.08308 A6 2.08539 0.00098 0.00000 0.00531 0.00518 2.09057 A7 2.08465 -0.00050 0.00000 -0.00268 -0.00266 2.08199 A8 2.10841 0.00019 0.00000 -0.00007 -0.00008 2.10834 A9 2.09007 0.00031 0.00000 0.00272 0.00271 2.09278 A10 2.11983 0.00004 0.00000 0.00004 0.00003 2.11986 A11 2.07941 -0.00011 0.00000 0.00021 0.00021 2.07962 A12 2.08394 0.00008 0.00000 -0.00024 -0.00023 2.08370 A13 2.07406 0.00005 0.00000 0.00063 0.00061 2.07467 A14 2.10197 -0.00001 0.00000 -0.00031 -0.00030 2.10166 A15 2.10710 -0.00004 0.00000 -0.00028 -0.00027 2.10684 A16 2.10356 -0.00015 0.00000 0.00004 0.00003 2.10359 A17 2.08373 0.00012 0.00000 0.00036 0.00036 2.08409 A18 2.09578 0.00003 0.00000 -0.00037 -0.00036 2.09542 A19 2.09763 -0.00037 0.00000 -0.00264 -0.00262 2.09501 A20 2.08117 0.00042 0.00000 0.00400 0.00399 2.08516 A21 2.10439 -0.00004 0.00000 -0.00137 -0.00138 2.10301 A22 1.91545 0.00015 0.00000 0.00301 0.00301 1.91846 A23 1.93836 -0.00079 0.00000 -0.00199 -0.00200 1.93637 A24 1.91412 0.00056 0.00000 -0.00271 -0.00272 1.91140 A25 1.91539 0.00027 0.00000 0.00373 0.00372 1.91911 A26 1.91870 -0.00017 0.00000 -0.00116 -0.00116 1.91754 A27 1.86119 -0.00002 0.00000 -0.00102 -0.00103 1.86016 D1 -2.09440 -0.00486 0.00000 0.00000 0.00001 -2.09439 D2 0.90859 -0.00277 0.00000 0.03467 0.03464 0.94322 D3 0.98536 -0.00156 0.00000 0.04495 0.04490 1.03026 D4 -2.29484 0.00052 0.00000 0.07962 0.07953 -2.21531 D5 0.01319 0.00175 0.00000 0.04536 0.04541 0.05859 D6 2.13416 0.00167 0.00000 0.05076 0.05080 2.18497 D7 -2.09629 0.00152 0.00000 0.04661 0.04666 -2.04963 D8 -3.06535 -0.00155 0.00000 -0.00027 -0.00032 -3.06567 D9 -0.94437 -0.00163 0.00000 0.00512 0.00508 -0.93929 D10 1.10836 -0.00178 0.00000 0.00098 0.00093 1.10930 D11 3.03444 0.00103 0.00000 0.01738 0.01731 3.05175 D12 -0.09573 0.00115 0.00000 0.01931 0.01926 -0.07647 D13 0.03201 -0.00104 0.00000 -0.01740 -0.01743 0.01458 D14 -3.09815 -0.00092 0.00000 -0.01546 -0.01548 -3.11364 D15 -3.06117 -0.00082 0.00000 -0.01557 -0.01571 -3.07688 D16 0.07811 -0.00101 0.00000 -0.01804 -0.01816 0.05994 D17 -0.05611 0.00105 0.00000 0.01765 0.01770 -0.03841 D18 3.08317 0.00085 0.00000 0.01518 0.01525 3.09842 D19 0.00664 0.00041 0.00000 0.00688 0.00685 0.01348 D20 -3.13128 0.00028 0.00000 0.00407 0.00407 -3.12722 D21 3.13692 0.00029 0.00000 0.00495 0.00490 -3.14136 D22 -0.00100 0.00016 0.00000 0.00214 0.00212 0.00112 D23 -0.02120 0.00024 0.00000 0.00375 0.00375 -0.01745 D24 3.13198 -0.00008 0.00000 -0.00117 -0.00116 3.13083 D25 3.11671 0.00038 0.00000 0.00656 0.00654 3.12325 D26 -0.01329 0.00005 0.00000 0.00164 0.00163 -0.01166 D27 -0.00314 -0.00024 0.00000 -0.00364 -0.00363 -0.00676 D28 -3.12872 -0.00035 0.00000 -0.00570 -0.00570 -3.13443 D29 3.12683 0.00008 0.00000 0.00129 0.00130 3.12813 D30 0.00124 -0.00002 0.00000 -0.00077 -0.00078 0.00046 D31 0.04181 -0.00043 0.00000 -0.00721 -0.00721 0.03459 D32 -3.09744 -0.00023 0.00000 -0.00471 -0.00474 -3.10218 D33 -3.11590 -0.00032 0.00000 -0.00512 -0.00511 -3.12102 D34 0.02803 -0.00012 0.00000 -0.00263 -0.00264 0.02539 Item Value Threshold Converged? Maximum Force 0.001398 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.106581 0.001800 NO RMS Displacement 0.033156 0.001200 NO Predicted change in Energy=-1.468076D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.222519 0.046482 3.182438 2 6 0 -0.421056 0.022797 2.274739 3 6 0 1.054278 -0.061158 2.571925 4 6 0 1.923094 0.943422 2.144713 5 6 0 3.256651 0.894255 2.524454 6 6 0 3.748980 -0.140181 3.306551 7 6 0 2.874183 -1.135830 3.732449 8 6 0 1.530482 -1.089106 3.386644 9 1 0 0.843499 -1.843870 3.748279 10 1 0 3.247956 -1.944193 4.349162 11 1 0 4.793798 -0.166980 3.584508 12 35 0 4.442583 2.290137 1.954692 13 1 0 1.565899 1.762049 1.533997 14 6 0 -0.842250 0.097448 0.825374 15 1 0 -1.920369 0.230966 0.758931 16 1 0 -0.332543 0.916787 0.312071 17 1 0 -0.549260 -0.823026 0.311763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211124 0.000000 3 C 2.359685 1.507308 0.000000 4 C 3.431655 2.521804 1.395182 0.000000 5 C 4.605933 3.787786 2.401148 1.387442 0.000000 6 C 4.976551 4.298884 2.794162 2.420315 1.387127 7 C 4.299226 3.784962 2.411180 2.783661 2.393069 8 C 2.985009 2.506225 1.395426 2.414064 2.767083 9 H 2.856928 2.693486 2.146229 3.392042 3.849465 10 H 5.030823 4.651228 3.393614 3.866933 3.374376 11 H 6.033514 5.380168 3.875633 3.398080 2.147732 12 Br 6.215684 5.375708 4.170153 2.863140 1.918216 13 H 3.665488 2.742569 2.159429 1.081994 2.143061 14 C 2.388085 1.511171 2.583102 3.178593 4.508078 15 H 2.528718 2.142183 3.495827 4.147312 5.509860 16 H 3.128657 2.158499 2.826056 2.906404 4.216332 17 H 3.074100 2.141290 2.874041 3.548602 4.725464 6 7 8 9 10 6 C 0.000000 7 C 1.392113 0.000000 8 C 2.414251 1.388270 0.000000 9 H 3.396985 2.150639 1.082772 0.000000 10 H 2.143017 1.083277 2.146469 2.480431 0.000000 11 H 1.081490 2.155337 3.396865 4.294606 2.476451 12 Br 2.866191 4.166239 4.685093 5.767181 5.009008 13 H 3.395035 3.865553 3.400387 4.292733 4.948807 14 C 5.224185 4.876878 3.687530 3.892794 5.771929 15 H 6.226527 5.804970 4.533855 4.569476 6.658277 16 H 5.171356 5.118136 4.116730 4.561998 6.107641 17 H 5.282982 4.849629 3.721696 3.845977 5.654772 11 12 13 14 15 11 H 0.000000 12 Br 2.969356 0.000000 13 H 4.283115 2.954855 0.000000 14 C 6.280747 5.832041 3.012014 0.000000 15 H 7.295361 6.793908 3.885745 1.088385 0.000000 16 H 6.177602 5.233175 2.410737 1.092976 1.786401 17 H 6.299962 6.108150 3.556735 1.094034 1.786280 16 17 16 H 0.000000 17 H 1.753258 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8913708 0.4692257 0.3947250 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5671404661 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.35D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000190 0.043146 0.006655 Rot= 0.999998 -0.001714 0.000363 0.000946 Ang= -0.23 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 Symmetry not 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) = -2958.54407629 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000190320 -0.004317905 -0.000108828 2 6 0.000361811 0.005164505 -0.001441223 3 6 -0.000909910 0.001022340 0.004887576 4 6 0.000546393 -0.001833053 -0.003265995 5 6 0.000112247 -0.000028368 -0.000018875 6 6 -0.000033581 -0.000005799 -0.000020692 7 6 0.000015118 0.000041712 -0.000017359 8 6 0.000029991 -0.000080268 -0.000042538 9 1 -0.000008755 0.000029494 -0.000014364 10 1 0.000003025 0.000013006 0.000011433 11 1 0.000006308 -0.000000134 0.000006877 12 35 -0.000028307 0.000001665 -0.000009892 13 1 0.000038873 -0.000007264 0.000033501 14 6 -0.000026108 0.000043114 0.000038721 15 1 0.000025510 0.000016194 0.000008460 16 1 -0.000008545 -0.000031563 -0.000020837 17 1 0.000066249 -0.000027675 -0.000025966 ------------------------------------------------------------------- Cartesian Forces: Max 0.005164505 RMS 0.001311365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003660052 RMS 0.000636866 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-04 DEPred=-1.47D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 9.2871D-01 4.1625D-01 Trust test= 1.00D+00 RLast= 1.39D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.01303 0.01723 0.01885 0.02075 Eigenvalues --- 0.02256 0.02388 0.02592 0.02703 0.02898 Eigenvalues --- 0.03144 0.05750 0.06127 0.12000 0.12543 Eigenvalues --- 0.13108 0.13783 0.14076 0.15073 0.15550 Eigenvalues --- 0.16690 0.18955 0.19759 0.21252 0.22116 Eigenvalues --- 0.22918 0.23234 0.24776 0.30914 0.31471 Eigenvalues --- 0.32899 0.34230 0.34787 0.35612 0.35766 Eigenvalues --- 0.35819 0.36195 0.36329 0.42154 0.43567 Eigenvalues --- 0.46115 0.47547 0.48673 0.897751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06798313D-06 EMin= 8.38708590D-04 Quartic linear search produced a step of 0.02329. Iteration 1 RMS(Cart)= 0.00267862 RMS(Int)= 0.00000625 Iteration 2 RMS(Cart)= 0.00000662 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28869 -0.00004 -0.00003 -0.00008 -0.00011 2.28858 R2 2.84840 0.00013 0.00005 0.00049 0.00054 2.84893 R3 2.85570 -0.00002 -0.00002 -0.00007 -0.00009 2.85561 R4 2.63651 0.00004 -0.00004 0.00011 0.00007 2.63658 R5 2.63697 -0.00003 -0.00004 0.00007 0.00002 2.63699 R6 2.62189 0.00003 0.00000 0.00012 0.00012 2.62200 R7 2.04467 -0.00004 0.00001 -0.00010 -0.00008 2.04459 R8 2.62129 -0.00001 0.00002 -0.00013 -0.00011 2.62118 R9 3.62490 -0.00001 -0.00000 -0.00014 -0.00014 3.62476 R10 2.63071 0.00001 0.00001 0.00000 0.00001 2.63072 R11 2.04372 0.00001 -0.00000 0.00003 0.00003 2.04375 R12 2.62345 0.00003 0.00002 0.00000 0.00002 2.62347 R13 2.04710 -0.00000 0.00000 -0.00000 -0.00000 2.04709 R14 2.04614 -0.00002 0.00001 -0.00006 -0.00005 2.04609 R15 2.05675 -0.00002 0.00000 -0.00009 -0.00009 2.05666 R16 2.06543 -0.00002 -0.00000 0.00002 0.00002 2.06545 R17 2.06743 0.00005 0.00000 0.00011 0.00011 2.06753 A1 2.09559 0.00002 -0.00000 0.00015 0.00014 2.09573 A2 2.13342 0.00010 0.00012 0.00028 0.00039 2.13381 A3 2.05405 -0.00009 -0.00008 -0.00044 -0.00052 2.05352 A4 2.10486 0.00002 -0.00015 0.00024 0.00008 2.10495 A5 2.08308 0.00004 0.00011 0.00018 0.00029 2.08336 A6 2.09057 0.00006 0.00012 -0.00023 -0.00012 2.09045 A7 2.08199 -0.00002 -0.00006 0.00024 0.00018 2.08217 A8 2.10834 0.00004 -0.00000 0.00018 0.00018 2.10852 A9 2.09278 -0.00002 0.00006 -0.00042 -0.00036 2.09242 A10 2.11986 -0.00003 0.00000 -0.00012 -0.00012 2.11974 A11 2.07962 -0.00004 0.00000 -0.00019 -0.00019 2.07944 A12 2.08370 0.00006 -0.00001 0.00031 0.00031 2.08401 A13 2.07467 0.00002 0.00001 -0.00003 -0.00001 2.07465 A14 2.10166 -0.00001 -0.00001 0.00009 0.00008 2.10175 A15 2.10684 -0.00001 -0.00001 -0.00006 -0.00007 2.10676 A16 2.10359 0.00003 0.00000 0.00015 0.00015 2.10374 A17 2.08409 -0.00002 0.00001 -0.00016 -0.00016 2.08394 A18 2.09542 -0.00001 -0.00001 0.00002 0.00001 2.09543 A19 2.09501 -0.00006 -0.00006 0.00001 -0.00005 2.09495 A20 2.08516 0.00000 0.00009 -0.00024 -0.00015 2.08501 A21 2.10301 0.00006 -0.00003 0.00023 0.00020 2.10321 A22 1.91846 -0.00000 0.00007 0.00011 0.00019 1.91864 A23 1.93637 0.00004 -0.00005 -0.00034 -0.00039 1.93598 A24 1.91140 -0.00003 -0.00006 0.00022 0.00016 1.91156 A25 1.91911 -0.00001 0.00009 -0.00032 -0.00023 1.91888 A26 1.91754 0.00003 -0.00003 0.00061 0.00058 1.91812 A27 1.86016 -0.00003 -0.00002 -0.00028 -0.00030 1.85986 D1 -2.09439 -0.00366 0.00000 0.00000 -0.00000 -2.09439 D2 0.94322 -0.00229 0.00081 0.00202 0.00283 0.94605 D3 1.03026 -0.00198 0.00105 -0.00067 0.00038 1.03064 D4 -2.21531 -0.00061 0.00185 0.00136 0.00321 -2.21210 D5 0.05859 0.00086 0.00106 -0.00602 -0.00496 0.05363 D6 2.18497 0.00087 0.00118 -0.00657 -0.00539 2.17958 D7 -2.04963 0.00083 0.00109 -0.00698 -0.00589 -2.05552 D8 -3.06567 -0.00086 -0.00001 -0.00534 -0.00535 -3.07101 D9 -0.93929 -0.00085 0.00012 -0.00589 -0.00577 -0.94506 D10 1.10930 -0.00088 0.00002 -0.00630 -0.00628 1.10302 D11 3.05175 0.00076 0.00040 0.00239 0.00280 3.05455 D12 -0.07647 0.00083 0.00045 0.00211 0.00256 -0.07391 D13 0.01458 -0.00061 -0.00041 0.00034 -0.00007 0.01451 D14 -3.11364 -0.00055 -0.00036 0.00005 -0.00031 -3.11395 D15 -3.07688 -0.00072 -0.00037 -0.00176 -0.00213 -3.07902 D16 0.05994 -0.00082 -0.00042 -0.00194 -0.00236 0.05758 D17 -0.03841 0.00064 0.00041 0.00027 0.00068 -0.03772 D18 3.09842 0.00054 0.00036 0.00010 0.00046 3.09888 D19 0.01348 0.00023 0.00016 -0.00056 -0.00040 0.01308 D20 -3.12722 0.00016 0.00009 -0.00032 -0.00022 -3.12744 D21 -3.14136 0.00016 0.00011 -0.00027 -0.00016 -3.14152 D22 0.00112 0.00009 0.00005 -0.00003 0.00002 0.00114 D23 -0.01745 0.00014 0.00009 0.00017 0.00026 -0.01719 D24 3.13083 -0.00003 -0.00003 0.00042 0.00039 3.13122 D25 3.12325 0.00021 0.00015 -0.00008 0.00008 3.12333 D26 -0.01166 0.00004 0.00004 0.00017 0.00021 -0.01145 D27 -0.00676 -0.00012 -0.00008 0.00045 0.00037 -0.00639 D28 -3.13443 -0.00020 -0.00013 0.00032 0.00019 -3.13423 D29 3.12813 0.00005 0.00003 0.00020 0.00023 3.12836 D30 0.00046 -0.00004 -0.00002 0.00008 0.00006 0.00052 D31 0.03459 -0.00027 -0.00017 -0.00067 -0.00083 0.03376 D32 -3.10218 -0.00017 -0.00011 -0.00049 -0.00060 -3.10279 D33 -3.12102 -0.00018 -0.00012 -0.00054 -0.00066 -3.12168 D34 0.02539 -0.00009 -0.00006 -0.00036 -0.00043 0.02496 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.013369 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-6.016908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.224219 0.048813 3.182289 2 6 0 -0.421989 0.024066 2.275377 3 6 0 1.053397 -0.059603 2.573822 4 6 0 1.922670 0.944437 2.146153 5 6 0 3.256745 0.893973 2.524127 6 6 0 3.748995 -0.141087 3.305345 7 6 0 2.873772 -1.136100 3.731876 8 6 0 1.529788 -1.088492 3.387263 9 1 0 0.842598 -1.843028 3.748904 10 1 0 3.247610 -1.944816 4.348082 11 1 0 4.794062 -0.168892 3.582320 12 35 0 4.442818 2.289137 1.953149 13 1 0 1.565752 1.763705 1.536213 14 6 0 -0.841350 0.096538 0.825418 15 1 0 -1.919964 0.224647 0.757142 16 1 0 -0.335096 0.918773 0.313305 17 1 0 -0.542185 -0.822070 0.311904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211063 0.000000 3 C 2.359982 1.507591 0.000000 4 C 3.432001 2.522144 1.395218 0.000000 5 C 4.607224 3.788363 2.401358 1.387503 0.000000 6 C 4.978359 4.299444 2.794283 2.420238 1.387070 7 C 4.301116 3.785421 2.411162 2.783477 2.393015 8 C 2.986641 2.506692 1.395438 2.414023 2.767228 9 H 2.858643 2.693788 2.146126 3.391950 3.849592 10 H 5.032979 4.651726 3.393612 3.866748 3.374259 11 H 6.035488 5.380754 3.875769 3.398082 2.147743 12 Br 6.216521 5.375939 4.170130 2.862972 1.918141 13 H 3.665290 2.742958 2.159535 1.081951 2.142864 14 C 2.388244 1.511125 2.582898 3.178535 4.507316 15 H 2.529093 2.142242 3.495997 4.148890 5.510766 16 H 3.127049 2.158189 2.827555 2.908179 4.217781 17 H 3.076152 2.141406 2.871151 3.544084 4.719174 6 7 8 9 10 6 C 0.000000 7 C 1.392119 0.000000 8 C 2.414367 1.388280 0.000000 9 H 3.397130 2.150746 1.082746 0.000000 10 H 2.142925 1.083276 2.146481 2.480617 0.000000 11 H 1.081504 2.155312 3.396939 4.294712 2.476249 12 Br 2.866324 4.166295 4.685168 5.767244 5.009050 13 H 3.394792 3.865323 3.400397 4.292723 4.948574 14 C 5.222813 4.875349 3.686412 3.891576 5.770258 15 H 6.226090 5.803497 4.532400 4.567018 6.656218 16 H 5.172564 5.119176 4.117781 4.562658 6.108629 17 H 5.276236 4.843923 3.717779 3.843559 5.649234 11 12 13 14 15 11 H 0.000000 12 Br 2.969761 0.000000 13 H 4.282928 2.954221 0.000000 14 C 6.279238 5.831097 3.013107 0.000000 15 H 7.294836 6.795405 3.889198 1.088339 0.000000 16 H 6.178813 5.234066 2.413014 1.092988 1.786227 17 H 6.292678 6.101110 3.553668 1.094091 1.786652 16 17 16 H 0.000000 17 H 1.753117 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8912529 0.4691924 0.3947334 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5579988894 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.35D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.001428 -0.000456 0.000438 Rot= 1.000000 0.000202 -0.000071 0.000167 Ang= 0.03 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) = -2958.54407700 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000238093 -0.004298118 -0.000090509 2 6 0.000544425 0.005135757 -0.001363004 3 6 -0.000896866 0.001008141 0.004710143 4 6 0.000563244 -0.001843441 -0.003231359 5 6 0.000000957 -0.000013680 -0.000008291 6 6 -0.000008675 -0.000022876 0.000013904 7 6 0.000028681 0.000023787 -0.000007503 8 6 -0.000021250 0.000002374 -0.000027370 9 1 -0.000001446 -0.000000275 0.000003281 10 1 -0.000003263 0.000000697 0.000004513 11 1 0.000000015 -0.000000537 -0.000001116 12 35 -0.000000051 0.000004667 -0.000004593 13 1 -0.000000213 0.000000235 0.000006414 14 6 0.000020607 -0.000008217 0.000007620 15 1 -0.000001707 0.000012480 0.000008028 16 1 -0.000001853 -0.000006880 -0.000013852 17 1 0.000015488 0.000005884 -0.000006308 ------------------------------------------------------------------- Cartesian Forces: Max 0.005135757 RMS 0.001292796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003625909 RMS 0.000630187 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.03D-07 DEPred=-6.02D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.54D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00081 0.01207 0.01710 0.01881 0.02076 Eigenvalues --- 0.02254 0.02386 0.02585 0.02687 0.02880 Eigenvalues --- 0.03130 0.05701 0.06107 0.12040 0.12552 Eigenvalues --- 0.13153 0.13672 0.14068 0.15114 0.15553 Eigenvalues --- 0.16745 0.18875 0.19835 0.21252 0.22139 Eigenvalues --- 0.22636 0.23007 0.24602 0.30677 0.31442 Eigenvalues --- 0.32922 0.34336 0.34788 0.35620 0.35769 Eigenvalues --- 0.35831 0.36229 0.36329 0.42231 0.43654 Eigenvalues --- 0.46071 0.47528 0.48698 0.898321000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15306440D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08797 -0.08797 Iteration 1 RMS(Cart)= 0.00051643 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28858 0.00000 -0.00001 -0.00002 -0.00003 2.28855 R2 2.84893 0.00000 0.00005 0.00001 0.00006 2.84899 R3 2.85561 -0.00000 -0.00001 0.00002 0.00001 2.85562 R4 2.63658 -0.00002 0.00001 0.00002 0.00003 2.63661 R5 2.63699 -0.00004 0.00000 -0.00005 -0.00005 2.63694 R6 2.62200 0.00000 0.00001 -0.00002 -0.00001 2.62199 R7 2.04459 -0.00000 -0.00001 -0.00000 -0.00001 2.04458 R8 2.62118 0.00003 -0.00001 0.00004 0.00003 2.62121 R9 3.62476 0.00000 -0.00001 0.00003 0.00002 3.62478 R10 2.63072 0.00000 0.00000 -0.00008 -0.00008 2.63064 R11 2.04375 -0.00000 0.00000 -0.00000 0.00000 2.04375 R12 2.62347 0.00001 0.00000 0.00006 0.00006 2.62353 R13 2.04709 0.00000 -0.00000 0.00000 0.00000 2.04710 R14 2.04609 0.00000 -0.00000 0.00001 0.00001 2.04610 R15 2.05666 0.00000 -0.00001 0.00001 0.00000 2.05667 R16 2.06545 0.00000 0.00000 -0.00000 -0.00000 2.06545 R17 2.06753 0.00000 0.00001 0.00001 0.00002 2.06755 A1 2.09573 0.00003 0.00001 0.00022 0.00023 2.09596 A2 2.13381 0.00005 0.00003 0.00006 0.00010 2.13390 A3 2.05352 -0.00005 -0.00005 -0.00028 -0.00032 2.05320 A4 2.10495 0.00002 0.00001 0.00013 0.00014 2.10509 A5 2.08336 -0.00001 0.00003 -0.00008 -0.00006 2.08330 A6 2.09045 0.00011 -0.00001 -0.00001 -0.00002 2.09043 A7 2.08217 -0.00006 0.00002 -0.00001 0.00000 2.08217 A8 2.10852 0.00003 0.00002 -0.00001 0.00000 2.10853 A9 2.09242 0.00003 -0.00003 0.00003 -0.00001 2.09242 A10 2.11974 -0.00001 -0.00001 0.00003 0.00002 2.11976 A11 2.07944 -0.00001 -0.00002 -0.00004 -0.00006 2.07938 A12 2.08401 0.00001 0.00003 0.00001 0.00004 2.08404 A13 2.07465 0.00002 -0.00000 -0.00003 -0.00003 2.07463 A14 2.10175 -0.00001 0.00001 -0.00001 0.00000 2.10175 A15 2.10676 -0.00001 -0.00001 0.00003 0.00003 2.10679 A16 2.10374 0.00000 0.00001 0.00001 0.00002 2.10376 A17 2.08394 0.00000 -0.00001 0.00004 0.00002 2.08396 A18 2.09543 -0.00001 0.00000 -0.00005 -0.00005 2.09538 A19 2.09495 -0.00005 -0.00000 0.00002 0.00001 2.09497 A20 2.08501 0.00003 -0.00001 0.00003 0.00002 2.08503 A21 2.10321 0.00003 0.00002 -0.00005 -0.00003 2.10318 A22 1.91864 -0.00001 0.00002 -0.00002 -0.00001 1.91864 A23 1.93598 0.00002 -0.00003 0.00010 0.00006 1.93604 A24 1.91156 0.00000 0.00001 -0.00004 -0.00003 1.91153 A25 1.91888 -0.00001 -0.00002 -0.00002 -0.00004 1.91884 A26 1.91812 0.00001 0.00005 0.00013 0.00018 1.91829 A27 1.85986 -0.00002 -0.00003 -0.00014 -0.00017 1.85970 D1 -2.09439 -0.00363 -0.00000 0.00000 -0.00000 -2.09439 D2 0.94605 -0.00230 0.00025 0.00042 0.00067 0.94672 D3 1.03064 -0.00197 0.00003 0.00008 0.00011 1.03075 D4 -2.21210 -0.00064 0.00028 0.00050 0.00079 -2.21132 D5 0.05363 0.00085 -0.00044 0.00031 -0.00013 0.05350 D6 2.17958 0.00085 -0.00047 0.00033 -0.00014 2.17944 D7 -2.05552 0.00084 -0.00052 0.00019 -0.00032 -2.05585 D8 -3.07101 -0.00084 -0.00047 0.00022 -0.00025 -3.07126 D9 -0.94506 -0.00085 -0.00051 0.00025 -0.00026 -0.94533 D10 1.10302 -0.00085 -0.00055 0.00011 -0.00044 1.10257 D11 3.05455 0.00072 0.00025 0.00045 0.00070 3.05524 D12 -0.07391 0.00079 0.00022 0.00047 0.00070 -0.07322 D13 0.01451 -0.00061 -0.00001 0.00003 0.00002 0.01453 D14 -3.11395 -0.00053 -0.00003 0.00005 0.00002 -3.11392 D15 -3.07902 -0.00069 -0.00019 -0.00029 -0.00048 -3.07950 D16 0.05758 -0.00078 -0.00021 -0.00039 -0.00060 0.05699 D17 -0.03772 0.00062 0.00006 0.00014 0.00020 -0.03752 D18 3.09888 0.00053 0.00004 0.00004 0.00008 3.09896 D19 0.01308 0.00024 -0.00004 -0.00014 -0.00018 0.01290 D20 -3.12744 0.00016 -0.00002 -0.00007 -0.00009 -3.12753 D21 -3.14152 0.00016 -0.00001 -0.00016 -0.00018 3.14148 D22 0.00114 0.00009 0.00000 -0.00009 -0.00009 0.00106 D23 -0.01719 0.00013 0.00002 0.00009 0.00011 -0.01708 D24 3.13122 -0.00004 0.00003 0.00008 0.00011 3.13133 D25 3.12333 0.00021 0.00001 0.00001 0.00002 3.12334 D26 -0.01145 0.00004 0.00002 0.00000 0.00002 -0.01143 D27 -0.00639 -0.00012 0.00003 0.00008 0.00012 -0.00628 D28 -3.13423 -0.00021 0.00002 0.00006 0.00007 -3.13416 D29 3.12836 0.00004 0.00002 0.00009 0.00011 3.12847 D30 0.00052 -0.00004 0.00001 0.00006 0.00007 0.00059 D31 0.03376 -0.00025 -0.00007 -0.00019 -0.00027 0.03349 D32 -3.10279 -0.00016 -0.00005 -0.00010 -0.00015 -3.10294 D33 -3.12168 -0.00017 -0.00006 -0.00017 -0.00022 -3.12190 D34 0.02496 -0.00008 -0.00004 -0.00007 -0.00011 0.02486 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001974 0.001800 NO RMS Displacement 0.000516 0.001200 YES Predicted change in Energy=-6.145975D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.224758 0.049132 3.182281 2 6 0 -0.422241 0.024290 2.275646 3 6 0 1.053155 -0.059149 2.574254 4 6 0 1.922512 0.944824 2.146548 5 6 0 3.256698 0.893975 2.524055 6 6 0 3.748975 -0.141282 3.305021 7 6 0 2.873682 -1.136137 3.731639 8 6 0 1.529609 -1.088303 3.387273 9 1 0 0.842421 -1.842847 3.748910 10 1 0 3.247473 -1.944985 4.347704 11 1 0 4.794111 -0.169314 3.581711 12 35 0 4.442834 2.289011 1.952860 13 1 0 1.565571 1.764324 1.536942 14 6 0 -0.841010 0.096258 0.825486 15 1 0 -1.919638 0.224004 0.756727 16 1 0 -0.334848 0.918517 0.313323 17 1 0 -0.541141 -0.822316 0.312308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211048 0.000000 3 C 2.360150 1.507621 0.000000 4 C 3.432246 2.522284 1.395233 0.000000 5 C 4.607654 3.788490 2.401368 1.387498 0.000000 6 C 4.978890 4.299543 2.794318 2.420259 1.387083 7 C 4.301612 3.785448 2.411175 2.783458 2.392972 8 C 2.987025 2.506651 1.395410 2.413997 2.767203 9 H 2.859000 2.693711 2.146114 3.391942 3.849571 10 H 5.033444 4.651695 3.393602 3.866731 3.374236 11 H 6.036062 5.380857 3.875805 3.398100 2.147756 12 Br 6.216924 5.376068 4.170122 2.862932 1.918152 13 H 3.665374 2.743137 2.159547 1.081946 2.142851 14 C 2.388298 1.511129 2.582673 3.178415 4.506962 15 H 2.529180 2.142242 3.495866 4.148891 5.510605 16 H 3.127090 2.158238 2.827400 2.908105 4.217481 17 H 3.076280 2.141396 2.870645 3.543558 4.718163 6 7 8 9 10 6 C 0.000000 7 C 1.392077 0.000000 8 C 2.414374 1.388311 0.000000 9 H 3.397119 2.150757 1.082749 0.000000 10 H 2.142904 1.083277 2.146482 2.480577 0.000000 11 H 1.081505 2.155290 3.396958 4.294709 2.476255 12 Br 2.866375 4.166286 4.685155 5.767237 5.009080 13 H 3.394803 3.865298 3.400368 4.292719 4.948550 14 C 5.222306 4.874779 3.685889 3.891077 5.769609 15 H 6.225786 5.803103 4.532023 4.566619 6.655725 16 H 5.172141 5.118707 4.117366 4.562275 6.108101 17 H 5.274963 4.842657 3.716742 3.842650 5.647867 11 12 13 14 15 11 H 0.000000 12 Br 2.969834 0.000000 13 H 4.282932 2.954137 0.000000 14 C 6.278686 5.830793 3.013345 0.000000 15 H 7.294495 6.795296 3.889473 1.088341 0.000000 16 H 6.178346 5.233792 2.413343 1.092987 1.786201 17 H 6.291289 6.100145 3.553684 1.094099 1.786771 16 17 16 H 0.000000 17 H 1.753014 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8913580 0.4691731 0.3947334 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5565183155 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.34D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000355 -0.000012 0.000106 Rot= 1.000000 0.000031 -0.000017 0.000026 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) = -2958.54407706 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000229250 -0.004296493 -0.000084837 2 6 0.000580403 0.005154515 -0.001396041 3 6 -0.000897705 0.000991417 0.004703227 4 6 0.000552246 -0.001848067 -0.003223507 5 6 -0.000004545 -0.000001466 -0.000001552 6 6 0.000001822 -0.000001620 0.000002766 7 6 0.000000956 0.000000002 -0.000003595 8 6 -0.000004631 0.000002546 0.000002062 9 1 -0.000000797 -0.000000245 0.000001977 10 1 -0.000000604 -0.000000363 0.000000957 11 1 -0.000000354 -0.000000600 -0.000001269 12 35 0.000001552 -0.000000201 -0.000001094 13 1 -0.000001358 0.000000097 -0.000000293 14 6 0.000006096 -0.000007381 0.000004169 15 1 -0.000002266 0.000001437 -0.000000410 16 1 0.000000876 0.000002536 -0.000001665 17 1 -0.000002442 0.000003886 -0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.005154515 RMS 0.001293992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003619604 RMS 0.000628986 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 41 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.35D-08 DEPred=-6.15D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.93D-03 DXMaxT set to 5.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00080 0.01197 0.01723 0.01864 0.02074 Eigenvalues --- 0.02258 0.02384 0.02577 0.02673 0.02909 Eigenvalues --- 0.03100 0.05747 0.06087 0.12061 0.12582 Eigenvalues --- 0.13147 0.13763 0.14129 0.15141 0.15550 Eigenvalues --- 0.16732 0.18550 0.19497 0.21248 0.22079 Eigenvalues --- 0.22262 0.23011 0.24883 0.30068 0.31460 Eigenvalues --- 0.32934 0.34375 0.34774 0.35622 0.35769 Eigenvalues --- 0.35846 0.36233 0.36336 0.42343 0.43671 Eigenvalues --- 0.46136 0.47556 0.48697 0.897981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.19153853D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83470 0.21686 -0.05156 Iteration 1 RMS(Cart)= 0.00010957 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28855 0.00000 -0.00000 -0.00000 -0.00000 2.28855 R2 2.84899 -0.00001 0.00002 -0.00003 -0.00001 2.84898 R3 2.85562 -0.00000 -0.00001 0.00001 0.00000 2.85562 R4 2.63661 -0.00003 -0.00000 0.00000 0.00000 2.63661 R5 2.63694 -0.00003 0.00001 -0.00001 -0.00000 2.63694 R6 2.62199 -0.00000 0.00001 -0.00002 -0.00001 2.62198 R7 2.04458 0.00000 -0.00000 0.00000 0.00000 2.04458 R8 2.62121 0.00003 -0.00001 0.00001 0.00000 2.62121 R9 3.62478 0.00000 -0.00001 0.00002 0.00001 3.62479 R10 2.63064 0.00002 0.00001 -0.00002 -0.00000 2.63064 R11 2.04375 -0.00000 0.00000 -0.00000 -0.00000 2.04375 R12 2.62353 -0.00000 -0.00001 0.00001 0.00000 2.62353 R13 2.04710 0.00000 -0.00000 0.00000 0.00000 2.04710 R14 2.04610 0.00000 -0.00000 0.00001 0.00000 2.04610 R15 2.05667 0.00000 -0.00001 0.00001 0.00001 2.05667 R16 2.06545 0.00000 0.00000 0.00001 0.00001 2.06546 R17 2.06755 -0.00000 0.00000 -0.00001 -0.00001 2.06754 A1 2.09596 -0.00001 -0.00003 0.00006 0.00003 2.09599 A2 2.13390 0.00003 0.00000 -0.00001 -0.00000 2.13390 A3 2.05320 0.00000 0.00003 -0.00005 -0.00003 2.05317 A4 2.10509 0.00000 -0.00002 0.00003 0.00001 2.10510 A5 2.08330 -0.00000 0.00002 -0.00004 -0.00001 2.08329 A6 2.09043 0.00012 -0.00000 0.00000 0.00000 2.09043 A7 2.08217 -0.00006 0.00001 -0.00001 -0.00000 2.08217 A8 2.10853 0.00003 0.00001 -0.00002 -0.00001 2.10852 A9 2.09242 0.00003 -0.00002 0.00003 0.00001 2.09243 A10 2.11976 -0.00001 -0.00001 0.00001 0.00000 2.11977 A11 2.07938 0.00000 -0.00000 -0.00000 -0.00000 2.07938 A12 2.08404 0.00000 0.00001 -0.00001 -0.00000 2.08404 A13 2.07463 0.00002 0.00000 -0.00001 -0.00000 2.07462 A14 2.10175 -0.00001 0.00000 -0.00001 -0.00000 2.10175 A15 2.10679 -0.00001 -0.00001 0.00001 0.00001 2.10680 A16 2.10376 -0.00000 0.00000 -0.00000 0.00000 2.10377 A17 2.08396 0.00000 -0.00001 0.00001 0.00000 2.08396 A18 2.09538 -0.00000 0.00001 -0.00001 -0.00000 2.09537 A19 2.09497 -0.00006 -0.00001 0.00000 -0.00000 2.09497 A20 2.08503 0.00003 -0.00001 0.00002 0.00001 2.08503 A21 2.10318 0.00003 0.00002 -0.00002 -0.00000 2.10318 A22 1.91864 -0.00000 0.00001 -0.00001 -0.00000 1.91863 A23 1.93604 -0.00000 -0.00003 0.00000 -0.00003 1.93601 A24 1.91153 0.00000 0.00001 0.00005 0.00006 1.91159 A25 1.91884 -0.00000 -0.00000 -0.00003 -0.00003 1.91881 A26 1.91829 -0.00000 0.00000 0.00001 0.00001 1.91831 A27 1.85970 -0.00000 0.00001 -0.00002 -0.00000 1.85969 D1 -2.09439 -0.00362 0.00000 0.00000 -0.00000 -2.09440 D2 0.94672 -0.00230 0.00004 -0.00003 0.00001 0.94673 D3 1.03075 -0.00196 0.00000 -0.00006 -0.00006 1.03069 D4 -2.21132 -0.00064 0.00004 -0.00009 -0.00005 -2.21137 D5 0.05350 0.00085 -0.00023 -0.00001 -0.00024 0.05326 D6 2.17944 0.00085 -0.00025 -0.00005 -0.00031 2.17913 D7 -2.05585 0.00085 -0.00025 -0.00004 -0.00029 -2.05614 D8 -3.07126 -0.00085 -0.00023 0.00005 -0.00018 -3.07145 D9 -0.94533 -0.00085 -0.00025 0.00001 -0.00025 -0.94557 D10 1.10257 -0.00085 -0.00025 0.00002 -0.00023 1.10234 D11 3.05524 0.00071 0.00003 0.00002 0.00005 3.05529 D12 -0.07322 0.00078 0.00002 0.00003 0.00004 -0.07318 D13 0.01453 -0.00061 -0.00001 0.00005 0.00004 0.01457 D14 -3.11392 -0.00053 -0.00002 0.00005 0.00003 -3.11389 D15 -3.07950 -0.00069 -0.00003 -0.00003 -0.00006 -3.07955 D16 0.05699 -0.00077 -0.00002 -0.00002 -0.00004 0.05695 D17 -0.03752 0.00061 0.00000 -0.00005 -0.00005 -0.03757 D18 3.09896 0.00053 0.00001 -0.00004 -0.00003 3.09893 D19 0.01290 0.00024 0.00001 -0.00002 -0.00001 0.01289 D20 -3.12753 0.00016 0.00000 -0.00001 -0.00001 -3.12754 D21 3.14148 0.00017 0.00002 -0.00002 -0.00000 3.14148 D22 0.00106 0.00009 0.00002 -0.00002 -0.00000 0.00105 D23 -0.01708 0.00013 -0.00001 -0.00001 -0.00001 -0.01709 D24 3.13133 -0.00004 0.00000 -0.00002 -0.00002 3.13132 D25 3.12334 0.00021 0.00000 -0.00001 -0.00001 3.12333 D26 -0.01143 0.00004 0.00001 -0.00002 -0.00002 -0.01144 D27 -0.00628 -0.00013 -0.00000 0.00000 0.00000 -0.00628 D28 -3.13416 -0.00021 -0.00000 0.00002 0.00002 -3.13414 D29 3.12847 0.00004 -0.00001 0.00001 0.00001 3.12848 D30 0.00059 -0.00004 -0.00001 0.00003 0.00002 0.00061 D31 0.03349 -0.00024 0.00000 0.00002 0.00003 0.03352 D32 -3.10294 -0.00016 -0.00001 0.00001 0.00001 -3.10293 D33 -3.12190 -0.00016 0.00000 0.00001 0.00001 -3.12189 D34 0.02486 -0.00008 -0.00000 -0.00000 -0.00001 0.02485 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-1.024325D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.211 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5076 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5111 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3952 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3954 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3871 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9182 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3921 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3883 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R16 R(14,16) 1.093 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0941 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0897 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.2636 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.6397 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.6126 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.3646 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7728 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.2994 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.8096 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.8867 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4533 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1397 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4069 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8673 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4213 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7102 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5368 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4021 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0564 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0329 -DE/DX = -0.0001 ! ! A20 A(3,8,9) 119.4631 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.5033 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.9298 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.927 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.5226 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9414 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9102 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5528 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -120.0 -DE/DX = -0.0036 ! ! D2 D(1,2,3,8) 54.2432 -DE/DX = -0.0023 ! ! D3 D(14,2,3,4) 59.0578 -DE/DX = -0.002 ! ! D4 D(14,2,3,8) -126.6991 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) 3.0656 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 124.8727 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -117.7912 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) -175.9703 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -54.1632 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 63.1729 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 175.0525 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -4.195 -DE/DX = 0.0008 ! ! D13 D(8,3,4,5) 0.8328 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) -178.4148 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -176.4421 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 3.2651 -DE/DX = -0.0008 ! ! D17 D(4,3,8,7) -2.1499 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 177.5573 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.7392 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.1941 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) 179.9937 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 0.0605 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.9787 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4122 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 178.9545 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.6547 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3598 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.5743 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.2482 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0337 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.9189 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -177.7852 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -178.8718 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 1.4242 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01405136 RMS(Int)= 0.00899478 Iteration 2 RMS(Cart)= 0.00018797 RMS(Int)= 0.00899344 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00899344 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00899344 Iteration 1 RMS(Cart)= 0.00806912 RMS(Int)= 0.00517227 Iteration 2 RMS(Cart)= 0.00463619 RMS(Int)= 0.00576928 Iteration 3 RMS(Cart)= 0.00266371 RMS(Int)= 0.00655451 Iteration 4 RMS(Cart)= 0.00153046 RMS(Int)= 0.00710501 Iteration 5 RMS(Cart)= 0.00087937 RMS(Int)= 0.00744645 Iteration 6 RMS(Cart)= 0.00050527 RMS(Int)= 0.00764973 Iteration 7 RMS(Cart)= 0.00029033 RMS(Int)= 0.00776868 Iteration 8 RMS(Cart)= 0.00016682 RMS(Int)= 0.00783770 Iteration 9 RMS(Cart)= 0.00009586 RMS(Int)= 0.00787757 Iteration 10 RMS(Cart)= 0.00005508 RMS(Int)= 0.00790055 Iteration 11 RMS(Cart)= 0.00003165 RMS(Int)= 0.00791378 Iteration 12 RMS(Cart)= 0.00001819 RMS(Int)= 0.00792139 Iteration 13 RMS(Cart)= 0.00001045 RMS(Int)= 0.00792577 Iteration 14 RMS(Cart)= 0.00000600 RMS(Int)= 0.00792828 Iteration 15 RMS(Cart)= 0.00000345 RMS(Int)= 0.00792973 Iteration 16 RMS(Cart)= 0.00000198 RMS(Int)= 0.00793056 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00793103 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00793131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.208013 0.135055 3.184308 2 6 0 -0.418528 0.029815 2.271691 3 6 0 1.059119 -0.065054 2.555395 4 6 0 1.926701 0.951879 2.153947 5 6 0 3.259051 0.901974 2.537875 6 6 0 3.751964 -0.140816 3.307506 7 6 0 2.877673 -1.142086 3.719478 8 6 0 1.535326 -1.095134 3.368200 9 1 0 0.848524 -1.853387 3.722754 10 1 0 3.250214 -1.954532 4.331555 11 1 0 4.795481 -0.167441 3.590379 12 35 0 4.440882 2.311790 1.994637 13 1 0 1.569331 1.780514 1.557054 14 6 0 -0.852376 0.074500 0.824839 15 1 0 -1.926654 0.238574 0.764639 16 1 0 -0.323830 0.863093 0.282972 17 1 0 -0.591461 -0.868746 0.335459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211293 0.000000 3 C 2.361242 1.507624 0.000000 4 C 3.399306 2.522730 1.395712 0.000000 5 C 4.578286 3.788945 2.403154 1.387461 0.000000 6 C 4.969170 4.300585 2.796931 2.419972 1.386616 7 C 4.313968 3.786077 2.412929 2.782072 2.391614 8 C 3.012157 2.507068 1.395884 2.412022 2.765702 9 H 2.910871 2.693966 2.145976 3.390154 3.847934 10 H 5.055525 4.651918 3.394962 3.865345 3.372980 11 H 6.024811 5.381797 3.878412 3.397958 2.147564 12 Br 6.169563 5.375689 4.171349 2.862838 1.918179 13 H 3.615126 2.743582 2.159427 1.081956 2.142194 14 C 2.386890 1.511160 2.582269 3.203060 4.530236 15 H 2.526254 2.142249 3.494830 4.157803 5.520508 16 H 3.119226 2.158315 2.817430 2.928023 4.233572 17 H 3.082806 2.141568 2.880703 3.600377 4.776246 6 7 8 9 10 6 C 0.000000 7 C 1.391635 0.000000 8 C 2.414103 1.388343 0.000000 9 H 3.396365 2.150211 1.082753 0.000000 10 H 2.142428 1.083279 2.146499 2.479715 0.000000 11 H 1.081506 2.155131 3.396850 4.293997 2.476062 12 Br 2.865922 4.165088 4.683595 5.765425 5.008031 13 H 3.394035 3.863862 3.398641 4.291277 4.947099 14 C 5.235450 4.875683 3.679382 3.873980 5.765872 15 H 6.233523 5.806794 4.532396 4.563810 6.658271 16 H 5.173754 5.106852 4.099969 4.537156 6.091291 17 H 5.313030 4.853987 3.711064 3.810097 5.648556 11 12 13 14 15 11 H 0.000000 12 Br 2.969633 0.000000 13 H 4.282171 2.952886 0.000000 14 C 6.293253 5.864509 3.051440 0.000000 15 H 7.303202 6.808571 3.902232 1.088402 0.000000 16 H 6.181285 5.266022 2.459472 1.093096 1.786358 17 H 6.332889 6.180061 3.630413 1.094204 1.786923 16 17 16 H 0.000000 17 H 1.753183 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8792124 0.4693430 0.3959019 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4786401408 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.36D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.018621 0.056397 -0.001322 Rot= 0.999991 -0.003798 0.001680 -0.000279 Ang= -0.48 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) = -2958.54304010 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000455275 -0.006377144 0.000047566 2 6 -0.000024588 0.011192741 -0.003006503 3 6 0.000129509 0.000233119 0.008484155 4 6 -0.000299855 -0.002035523 -0.004510820 5 6 -0.000149083 0.000038108 -0.000092438 6 6 0.000201117 0.000025615 0.000219499 7 6 -0.000111528 -0.000171130 0.000168280 8 6 -0.000108406 -0.000555098 -0.001186123 9 1 0.000118786 -0.000240870 0.000029564 10 1 -0.000045331 0.000003256 0.000038555 11 1 -0.000001589 -0.000039643 -0.000040877 12 35 -0.000065147 -0.000017782 -0.000014506 13 1 -0.000071241 0.000029756 -0.000168121 14 6 -0.000241878 -0.002048183 0.000015227 15 1 -0.000005485 -0.000093309 -0.000031521 16 1 0.000274318 -0.000016666 0.000393266 17 1 -0.000054874 0.000072754 -0.000345203 ------------------------------------------------------------------- Cartesian Forces: Max 0.011192741 RMS 0.002336772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004798655 RMS 0.000922615 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.01201 0.01723 0.01864 0.02073 Eigenvalues --- 0.02258 0.02384 0.02578 0.02673 0.02909 Eigenvalues --- 0.03107 0.05748 0.06088 0.12061 0.12583 Eigenvalues --- 0.13145 0.13759 0.14129 0.15139 0.15550 Eigenvalues --- 0.16732 0.18507 0.19479 0.21231 0.22066 Eigenvalues --- 0.22248 0.23009 0.24857 0.30058 0.31461 Eigenvalues --- 0.32909 0.34375 0.34770 0.35620 0.35769 Eigenvalues --- 0.35835 0.36233 0.36333 0.42335 0.43658 Eigenvalues --- 0.46129 0.47552 0.48695 0.897971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.08537219D-04 EMin= 7.98557604D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03274455 RMS(Int)= 0.00046550 Iteration 2 RMS(Cart)= 0.00072335 RMS(Int)= 0.00008078 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00008078 Iteration 1 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000535 Iteration 2 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000596 Iteration 3 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000678 Iteration 4 RMS(Cart)= 0.00000160 RMS(Int)= 0.00000735 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28901 -0.00082 0.00000 -0.00163 -0.00163 2.28739 R2 2.84900 0.00033 0.00000 0.00211 0.00211 2.85111 R3 2.85568 -0.00008 0.00000 -0.00070 -0.00070 2.85498 R4 2.63751 -0.00067 0.00000 -0.00151 -0.00149 2.63602 R5 2.63784 -0.00016 0.00000 -0.00214 -0.00212 2.63572 R6 2.62192 -0.00002 0.00000 -0.00021 -0.00021 2.62172 R7 2.04460 0.00014 0.00000 0.00058 0.00058 2.04518 R8 2.62033 0.00045 0.00000 0.00123 0.00121 2.62154 R9 3.62483 -0.00005 0.00000 -0.00003 -0.00003 3.62480 R10 2.62981 0.00030 0.00000 0.00016 0.00013 2.62994 R11 2.04375 -0.00001 0.00000 -0.00010 -0.00010 2.04365 R12 2.62359 -0.00006 0.00000 0.00094 0.00094 2.62452 R13 2.04710 0.00000 0.00000 0.00004 0.00004 2.04714 R14 2.04611 0.00010 0.00000 0.00041 0.00041 2.04651 R15 2.05678 -0.00001 0.00000 0.00023 0.00023 2.05701 R16 2.06565 -0.00007 0.00000 0.00050 0.00050 2.06615 R17 2.06775 0.00008 0.00000 -0.00033 -0.00033 2.06742 A1 2.09728 -0.00069 0.00000 0.00142 0.00113 2.09841 A2 2.13137 0.00088 0.00000 0.00529 0.00500 2.13637 A3 2.05265 0.00000 0.00000 -0.00415 -0.00444 2.04820 A4 2.10513 -0.00141 0.00000 -0.00589 -0.00617 2.09896 A5 2.08332 0.00070 0.00000 0.00546 0.00521 2.08853 A6 2.08644 0.00096 0.00000 0.00524 0.00508 2.09152 A7 2.08417 -0.00049 0.00000 -0.00260 -0.00256 2.08161 A8 2.10759 0.00019 0.00000 -0.00021 -0.00023 2.10736 A9 2.09138 0.00030 0.00000 0.00280 0.00278 2.09416 A10 2.11999 0.00004 0.00000 0.00008 0.00008 2.12006 A11 2.07927 -0.00011 0.00000 -0.00001 -0.00001 2.07926 A12 2.08392 0.00007 0.00000 -0.00007 -0.00006 2.08386 A13 2.07381 0.00005 0.00000 0.00049 0.00045 2.07426 A14 2.10213 -0.00001 0.00000 -0.00027 -0.00026 2.10186 A15 2.10719 -0.00004 0.00000 -0.00016 -0.00015 2.10704 A16 2.10389 -0.00015 0.00000 0.00023 0.00022 2.10410 A17 2.08383 0.00012 0.00000 0.00033 0.00033 2.08416 A18 2.09536 0.00003 0.00000 -0.00052 -0.00052 2.09484 A19 2.09686 -0.00036 0.00000 -0.00270 -0.00267 2.09419 A20 2.08410 0.00040 0.00000 0.00396 0.00394 2.08804 A21 2.10222 -0.00004 0.00000 -0.00127 -0.00128 2.10094 A22 1.91855 0.00012 0.00000 0.00257 0.00257 1.92112 A23 1.93600 -0.00081 0.00000 -0.00472 -0.00472 1.93128 A24 1.91162 0.00060 0.00000 0.00084 0.00083 1.91246 A25 1.91887 0.00028 0.00000 0.00179 0.00179 1.92066 A26 1.91832 -0.00019 0.00000 0.00042 0.00041 1.91873 A27 1.85969 -0.00001 0.00000 -0.00100 -0.00101 1.85869 D1 -1.98968 -0.00480 0.00000 0.00000 0.00001 -1.98967 D2 1.01328 -0.00269 0.00000 0.04046 0.04043 1.05370 D3 1.08736 -0.00152 0.00000 0.04386 0.04383 1.13119 D4 -2.19287 0.00059 0.00000 0.08432 0.08425 -2.10862 D5 0.02876 0.00174 0.00000 0.02116 0.02120 0.04996 D6 2.15464 0.00164 0.00000 0.02202 0.02206 2.17670 D7 -2.08062 0.00151 0.00000 0.01850 0.01853 -2.06209 D8 -3.04694 -0.00154 0.00000 -0.02345 -0.02348 -3.07042 D9 -0.92106 -0.00165 0.00000 -0.02259 -0.02262 -0.94368 D10 1.12687 -0.00178 0.00000 -0.02611 -0.02615 1.10071 D11 3.03494 0.00106 0.00000 0.02365 0.02357 3.05851 D12 -0.09581 0.00117 0.00000 0.02475 0.02468 -0.07113 D13 0.03223 -0.00103 0.00000 -0.01690 -0.01693 0.01530 D14 -3.09851 -0.00092 0.00000 -0.01580 -0.01582 -3.11433 D15 -3.05977 -0.00084 0.00000 -0.02080 -0.02096 -3.08073 D16 0.07919 -0.00103 0.00000 -0.02289 -0.02302 0.05617 D17 -0.05531 0.00106 0.00000 0.01832 0.01838 -0.03693 D18 3.08365 0.00087 0.00000 0.01624 0.01632 3.09997 D19 0.00580 0.00039 0.00000 0.00570 0.00566 0.01146 D20 -3.13227 0.00026 0.00000 0.00321 0.00321 -3.12906 D21 3.13665 0.00028 0.00000 0.00459 0.00454 3.14119 D22 -0.00142 0.00016 0.00000 0.00211 0.00208 0.00066 D23 -0.02072 0.00026 0.00000 0.00441 0.00441 -0.01631 D24 3.13250 -0.00008 0.00000 -0.00084 -0.00082 3.13168 D25 3.11733 0.00038 0.00000 0.00690 0.00687 3.12421 D26 -0.01263 0.00005 0.00000 0.00165 0.00164 -0.01099 D27 -0.00260 -0.00024 0.00000 -0.00310 -0.00308 -0.00568 D28 -3.12817 -0.00036 0.00000 -0.00542 -0.00542 -3.13359 D29 3.12733 0.00010 0.00000 0.00216 0.00217 3.12950 D30 0.00176 -0.00003 0.00000 -0.00016 -0.00017 0.00158 D31 0.04060 -0.00045 0.00000 -0.00840 -0.00840 0.03220 D32 -3.09833 -0.00026 0.00000 -0.00630 -0.00634 -3.10467 D33 -3.11711 -0.00032 0.00000 -0.00605 -0.00604 -3.12316 D34 0.02714 -0.00013 0.00000 -0.00396 -0.00398 0.02316 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.093725 0.001800 NO RMS Displacement 0.032766 0.001200 NO Predicted change in Energy=-1.574981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.220814 0.184652 3.184129 2 6 0 -0.423553 0.068886 2.280735 3 6 0 1.051934 -0.034446 2.578336 4 6 0 1.922871 0.978048 2.175677 5 6 0 3.258218 0.911102 2.545966 6 6 0 3.749506 -0.147176 3.296409 7 6 0 2.871881 -1.149638 3.698514 8 6 0 1.526365 -1.087705 3.359951 9 1 0 0.839604 -1.851495 3.703179 10 1 0 3.244212 -1.976477 4.291175 11 1 0 4.795553 -0.186968 3.567965 12 35 0 4.448097 2.316049 2.007764 13 1 0 1.565205 1.815080 1.590228 14 6 0 -0.841984 0.049144 0.829181 15 1 0 -1.916630 0.202238 0.748051 16 1 0 -0.310002 0.819180 0.263962 17 1 0 -0.567057 -0.910475 0.381466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210433 0.000000 3 C 2.362281 1.508743 0.000000 4 C 3.395469 2.518595 1.394923 0.000000 5 C 4.582217 3.786174 2.400583 1.387352 0.000000 6 C 4.982650 4.300314 2.793785 2.420489 1.387257 7 C 4.335329 3.788771 2.410531 2.783289 2.392545 8 C 3.032623 2.510894 1.394762 2.413930 2.767149 9 H 2.942895 2.703105 2.147562 3.393087 3.849776 10 H 5.082568 4.655951 3.392844 3.866587 3.374028 11 H 6.040042 5.381588 3.875218 3.398238 2.147938 12 Br 6.169541 5.371892 4.169448 2.862727 1.918163 13 H 3.600099 2.735169 2.158830 1.082265 2.144039 14 C 2.389070 1.510789 2.579429 3.212529 4.527911 15 H 2.533564 2.143871 3.495474 4.169145 5.523951 16 H 3.124032 2.154811 2.817778 2.943742 4.236530 17 H 3.079224 2.141720 2.866147 3.603534 4.757723 6 7 8 9 10 6 C 0.000000 7 C 1.391706 0.000000 8 C 2.414744 1.388839 0.000000 9 H 3.396718 2.150063 1.082969 0.000000 10 H 2.142715 1.083301 2.146647 2.478608 0.000000 11 H 1.081452 2.155061 3.397379 4.294003 2.476295 12 Br 2.866376 4.165822 4.685132 5.767501 5.008900 13 H 3.395979 3.865466 3.399939 4.293580 4.948746 14 C 5.216085 4.843856 3.647780 3.834062 5.725867 15 H 6.222646 5.784691 4.510010 4.532928 6.628336 16 H 5.158410 5.079052 4.073524 4.503589 6.055294 17 H 5.264242 4.783963 3.644887 3.728001 5.563089 11 12 13 14 15 11 H 0.000000 12 Br 2.969856 0.000000 13 H 4.284248 2.955736 0.000000 14 C 6.272042 5.874766 3.080954 0.000000 15 H 7.290871 6.823842 3.928574 1.088524 0.000000 16 H 6.164045 5.284029 2.503437 1.093358 1.787795 17 H 6.279715 6.181187 3.665555 1.094030 1.787138 16 17 16 H 0.000000 17 H 1.752595 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8835326 0.4681611 0.3963537 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4400308462 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.32D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000776 0.038504 0.005381 Rot= 0.999998 -0.000848 0.000356 0.001596 Ang= -0.21 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 Symmetry not 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) = -2958.54320046 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000314996 -0.004139848 0.000313716 2 6 0.000574039 0.004996910 -0.002023512 3 6 -0.000864238 0.000941063 0.004993115 4 6 0.000432576 -0.001705255 -0.003216560 5 6 0.000131495 0.000004800 0.000010285 6 6 -0.000019970 0.000055972 -0.000072613 7 6 -0.000062475 -0.000006771 0.000073180 8 6 0.000081192 -0.000153073 -0.000096647 9 1 0.000005300 0.000028732 -0.000030277 10 1 0.000003877 0.000012093 0.000000510 11 1 0.000008350 0.000001583 0.000015087 12 35 -0.000009207 -0.000014967 -0.000000010 13 1 0.000070761 -0.000026729 0.000028272 14 6 -0.000084623 0.000138296 -0.000049316 15 1 0.000048888 -0.000003790 0.000017430 16 1 -0.000052916 -0.000056475 0.000012882 17 1 0.000051946 -0.000072540 0.000024459 ------------------------------------------------------------------- Cartesian Forces: Max 0.004996910 RMS 0.001305075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503602 RMS 0.000610531 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.57D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.2871D-01 3.9716D-01 Trust test= 1.02D+00 RLast= 1.32D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00080 0.01167 0.01720 0.01849 0.02070 Eigenvalues --- 0.02254 0.02381 0.02577 0.02670 0.02908 Eigenvalues --- 0.03107 0.05757 0.06089 0.12081 0.12577 Eigenvalues --- 0.13148 0.13827 0.14153 0.15149 0.15548 Eigenvalues --- 0.16730 0.18604 0.19536 0.21274 0.22095 Eigenvalues --- 0.22244 0.23009 0.24863 0.30037 0.31469 Eigenvalues --- 0.32947 0.34370 0.34776 0.35621 0.35769 Eigenvalues --- 0.35846 0.36236 0.36353 0.42427 0.43675 Eigenvalues --- 0.46151 0.47583 0.48696 0.898301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10132221D-06 EMin= 7.98403061D-04 Quartic linear search produced a step of 0.04025. Iteration 1 RMS(Cart)= 0.00190244 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000259 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28739 0.00005 -0.00007 0.00007 0.00001 2.28739 R2 2.85111 0.00018 0.00009 0.00053 0.00062 2.85173 R3 2.85498 0.00001 -0.00003 -0.00009 -0.00012 2.85486 R4 2.63602 0.00003 -0.00006 -0.00002 -0.00008 2.63595 R5 2.63572 0.00002 -0.00009 0.00024 0.00015 2.63587 R6 2.62172 0.00008 -0.00001 0.00026 0.00025 2.62196 R7 2.04518 -0.00006 0.00002 -0.00013 -0.00011 2.04507 R8 2.62154 -0.00003 0.00005 -0.00019 -0.00014 2.62139 R9 3.62480 -0.00002 -0.00000 -0.00013 -0.00013 3.62467 R10 2.62994 0.00007 0.00001 0.00015 0.00016 2.63010 R11 2.04365 0.00001 -0.00000 0.00003 0.00003 2.04368 R12 2.62452 -0.00002 0.00004 -0.00015 -0.00011 2.62441 R13 2.04714 -0.00001 0.00000 -0.00001 -0.00001 2.04713 R14 2.04651 -0.00003 0.00002 -0.00011 -0.00009 2.04642 R15 2.05701 -0.00005 0.00001 -0.00015 -0.00014 2.05688 R16 2.06615 -0.00007 0.00002 -0.00018 -0.00016 2.06599 R17 2.06742 0.00007 -0.00001 0.00020 0.00019 2.06760 A1 2.09841 -0.00016 0.00005 -0.00039 -0.00036 2.09805 A2 2.13637 0.00006 0.00020 0.00003 0.00022 2.13660 A3 2.04820 0.00013 -0.00018 0.00036 0.00017 2.04837 A4 2.09896 0.00008 -0.00025 0.00067 0.00041 2.09937 A5 2.08853 -0.00004 0.00021 -0.00034 -0.00014 2.08838 A6 2.09152 0.00007 0.00020 -0.00018 0.00002 2.09154 A7 2.08161 -0.00004 -0.00010 0.00016 0.00006 2.08167 A8 2.10736 0.00007 -0.00001 0.00037 0.00036 2.10771 A9 2.09416 -0.00004 0.00011 -0.00053 -0.00042 2.09374 A10 2.12006 -0.00003 0.00000 -0.00011 -0.00011 2.11995 A11 2.07926 0.00001 -0.00000 0.00004 0.00004 2.07930 A12 2.08386 0.00001 -0.00000 0.00007 0.00007 2.08393 A13 2.07426 0.00004 0.00002 0.00006 0.00008 2.07434 A14 2.10186 -0.00002 -0.00001 0.00004 0.00003 2.10189 A15 2.10704 -0.00002 -0.00001 -0.00010 -0.00011 2.10693 A16 2.10410 0.00000 0.00001 0.00002 0.00003 2.10413 A17 2.08416 -0.00001 0.00001 -0.00013 -0.00011 2.08405 A18 2.09484 0.00001 -0.00002 0.00011 0.00009 2.09493 A19 2.09419 -0.00004 -0.00011 0.00009 -0.00001 2.09418 A20 2.08804 -0.00001 0.00016 -0.00032 -0.00016 2.08789 A21 2.10094 0.00004 -0.00005 0.00022 0.00017 2.10110 A22 1.92112 -0.00001 0.00010 -0.00012 -0.00001 1.92111 A23 1.93128 0.00006 -0.00019 0.00060 0.00041 1.93169 A24 1.91246 -0.00010 0.00003 -0.00079 -0.00076 1.91170 A25 1.92066 -0.00001 0.00007 -0.00000 0.00007 1.92073 A26 1.91873 0.00004 0.00002 0.00026 0.00028 1.91901 A27 1.85869 0.00001 -0.00004 0.00006 0.00001 1.85870 D1 -1.98967 -0.00350 0.00000 0.00000 0.00000 -1.98967 D2 1.05370 -0.00218 0.00163 0.00170 0.00333 1.05703 D3 1.13119 -0.00187 0.00176 -0.00026 0.00150 1.13270 D4 -2.10862 -0.00055 0.00339 0.00144 0.00483 -2.10379 D5 0.04996 0.00081 0.00085 -0.00140 -0.00054 0.04942 D6 2.17670 0.00084 0.00089 -0.00108 -0.00019 2.17650 D7 -2.06209 0.00083 0.00075 -0.00114 -0.00040 -2.06249 D8 -3.07042 -0.00085 -0.00095 -0.00113 -0.00208 -3.07250 D9 -0.94368 -0.00083 -0.00091 -0.00081 -0.00173 -0.94541 D10 1.10071 -0.00083 -0.00105 -0.00087 -0.00193 1.09879 D11 3.05851 0.00069 0.00095 0.00088 0.00183 3.06034 D12 -0.07113 0.00077 0.00099 0.00093 0.00192 -0.06920 D13 0.01530 -0.00062 -0.00068 -0.00081 -0.00149 0.01381 D14 -3.11433 -0.00054 -0.00064 -0.00076 -0.00140 -3.11573 D15 -3.08073 -0.00067 -0.00084 -0.00014 -0.00099 -3.08172 D16 0.05617 -0.00077 -0.00093 -0.00098 -0.00191 0.05427 D17 -0.03693 0.00065 0.00074 0.00160 0.00235 -0.03459 D18 3.09997 0.00054 0.00066 0.00077 0.00143 3.10140 D19 0.01146 0.00023 0.00023 -0.00021 0.00002 0.01148 D20 -3.12906 0.00016 0.00013 -0.00018 -0.00005 -3.12911 D21 3.14119 0.00015 0.00018 -0.00025 -0.00007 3.14112 D22 0.00066 0.00008 0.00008 -0.00022 -0.00014 0.00053 D23 -0.01631 0.00014 0.00018 0.00043 0.00060 -0.01571 D24 3.13168 -0.00002 -0.00003 0.00064 0.00061 3.13229 D25 3.12421 0.00021 0.00028 0.00040 0.00067 3.12488 D26 -0.01099 0.00005 0.00007 0.00061 0.00067 -0.01031 D27 -0.00568 -0.00011 -0.00012 0.00038 0.00025 -0.00543 D28 -3.13359 -0.00021 -0.00022 -0.00012 -0.00034 -3.13393 D29 3.12950 0.00005 0.00009 0.00016 0.00025 3.12975 D30 0.00158 -0.00005 -0.00001 -0.00033 -0.00034 0.00124 D31 0.03220 -0.00028 -0.00034 -0.00139 -0.00173 0.03047 D32 -3.10467 -0.00017 -0.00026 -0.00054 -0.00080 -3.10547 D33 -3.12316 -0.00018 -0.00024 -0.00089 -0.00113 -3.12429 D34 0.02316 -0.00008 -0.00016 -0.00005 -0.00021 0.02295 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006369 0.001800 NO RMS Displacement 0.001902 0.001200 NO Predicted change in Energy=-8.236873D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.221526 0.187028 3.184093 2 6 0 -0.424047 0.070675 2.280962 3 6 0 1.051594 -0.032323 2.579573 4 6 0 1.923086 0.979637 2.176914 5 6 0 3.258724 0.911532 2.546433 6 6 0 3.749503 -0.147461 3.296063 7 6 0 2.871432 -1.149879 3.697593 8 6 0 1.526017 -1.087321 3.358989 9 1 0 0.839010 -1.851341 3.701058 10 1 0 3.243638 -1.977396 4.289375 11 1 0 4.795557 -0.187991 3.567545 12 35 0 4.449367 2.315711 2.008159 13 1 0 1.566119 1.817368 1.592146 14 6 0 -0.842001 0.047830 0.829380 15 1 0 -1.916824 0.198868 0.747709 16 1 0 -0.311219 0.817478 0.262666 17 1 0 -0.565025 -0.912412 0.384032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210436 0.000000 3 C 2.362336 1.509070 0.000000 4 C 3.395766 2.519141 1.394883 0.000000 5 C 4.583029 3.786861 2.400705 1.387484 0.000000 6 C 4.983528 4.300760 2.793802 2.420464 1.387182 7 C 4.336278 3.789034 2.410542 2.783283 2.392609 8 C 3.033735 2.511144 1.394843 2.413976 2.767297 9 H 2.944148 2.702985 2.147498 3.393033 3.849888 10 H 5.083707 4.656204 3.392903 3.866574 3.374015 11 H 6.040940 5.382050 3.875252 3.398279 2.147900 12 Br 6.170343 5.372594 4.169489 2.862807 1.918095 13 H 3.600454 2.736086 2.158960 1.082207 2.143855 14 C 2.389161 1.510727 2.579787 3.214004 4.528818 15 H 2.533682 2.143754 3.495809 4.170988 5.525359 16 H 3.124237 2.154985 2.819127 2.946652 4.238978 17 H 3.078977 2.141186 2.865033 3.603467 4.756449 6 7 8 9 10 6 C 0.000000 7 C 1.391789 0.000000 8 C 2.414786 1.388780 0.000000 9 H 3.396792 2.150070 1.082920 0.000000 10 H 2.142716 1.083295 2.146643 2.478759 0.000000 11 H 1.081468 2.155086 3.397379 4.294044 2.476178 12 Br 2.866308 4.165859 4.685226 5.767573 5.008841 13 H 3.395740 3.865399 3.400083 4.293673 4.948672 14 C 5.215801 4.842597 3.646231 3.831342 5.724121 15 H 6.222645 5.783453 4.508461 4.529928 6.626454 16 H 5.159658 5.079221 4.073194 4.502017 6.054975 17 H 5.261201 4.779678 3.640524 3.722306 5.558041 11 12 13 14 15 11 H 0.000000 12 Br 2.969858 0.000000 13 H 4.284033 2.955424 0.000000 14 C 6.271780 5.876341 3.084173 0.000000 15 H 7.290898 6.826283 3.932367 1.088452 0.000000 16 H 6.165416 5.287214 2.508325 1.093276 1.787711 17 H 6.276574 6.180833 3.667835 1.094128 1.787334 16 17 16 H 0.000000 17 H 1.752617 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8841246 0.4679796 0.3962977 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4093431851 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.31D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000385 0.001873 0.000177 Rot= 1.000000 0.000003 0.000022 0.000153 Ang= 0.02 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) = -2958.54320138 A.U. after 9 cycles NFock= 9 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000331214 -0.004081644 0.000257460 2 6 0.000706184 0.004929499 -0.001824725 3 6 -0.000885631 0.000822831 0.004704417 4 6 0.000510024 -0.001667183 -0.003118957 5 6 0.000017560 -0.000012840 0.000005602 6 6 -0.000012433 0.000002974 -0.000013110 7 6 0.000010032 0.000004682 0.000013595 8 6 0.000001629 0.000005760 -0.000025613 9 1 -0.000002170 -0.000002807 -0.000002224 10 1 -0.000001831 0.000002484 -0.000001498 11 1 0.000000975 -0.000001243 0.000005616 12 35 -0.000003222 -0.000001669 -0.000002162 13 1 0.000011069 -0.000007292 0.000005273 14 6 -0.000019933 0.000039710 -0.000024805 15 1 0.000004204 -0.000004481 0.000006011 16 1 -0.000011720 -0.000014695 0.000007735 17 1 0.000006478 -0.000014085 0.000007384 ------------------------------------------------------------------- Cartesian Forces: Max 0.004929499 RMS 0.001262817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003446065 RMS 0.000599031 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.20D-07 DEPred=-8.24D-07 R= 1.12D+00 Trust test= 1.12D+00 RLast= 8.99D-03 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00080 0.01181 0.01704 0.01822 0.02068 Eigenvalues --- 0.02256 0.02380 0.02576 0.02667 0.02878 Eigenvalues --- 0.03114 0.05756 0.06067 0.12022 0.12529 Eigenvalues --- 0.13150 0.13774 0.14119 0.15147 0.15552 Eigenvalues --- 0.16731 0.18607 0.19276 0.20800 0.21726 Eigenvalues --- 0.22264 0.23048 0.24880 0.29744 0.31471 Eigenvalues --- 0.32963 0.34071 0.34744 0.35614 0.35766 Eigenvalues --- 0.35838 0.36223 0.36298 0.42265 0.43714 Eigenvalues --- 0.46111 0.47479 0.48758 0.897631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.90432886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17518 -0.17518 Iteration 1 RMS(Cart)= 0.00039533 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28739 0.00002 0.00000 0.00003 0.00003 2.28742 R2 2.85173 0.00002 0.00011 -0.00003 0.00008 2.85181 R3 2.85486 0.00001 -0.00002 0.00002 0.00000 2.85486 R4 2.63595 -0.00001 -0.00001 0.00002 0.00001 2.63596 R5 2.63587 -0.00004 0.00003 -0.00004 -0.00002 2.63586 R6 2.62196 0.00001 0.00004 -0.00001 0.00003 2.62200 R7 2.04507 -0.00001 -0.00002 -0.00001 -0.00003 2.04505 R8 2.62139 0.00001 -0.00002 -0.00000 -0.00003 2.62137 R9 3.62467 -0.00000 -0.00002 0.00002 -0.00001 3.62467 R10 2.63010 0.00001 0.00003 -0.00004 -0.00001 2.63009 R11 2.04368 0.00000 0.00001 0.00000 0.00001 2.04368 R12 2.62441 0.00000 -0.00002 0.00002 0.00000 2.62441 R13 2.04713 -0.00000 -0.00000 -0.00001 -0.00001 2.04712 R14 2.04642 0.00000 -0.00002 0.00002 0.00000 2.04643 R15 2.05688 -0.00001 -0.00002 0.00000 -0.00002 2.05686 R16 2.06599 -0.00002 -0.00003 -0.00002 -0.00005 2.06594 R17 2.06760 0.00001 0.00003 0.00000 0.00003 2.06763 A1 2.09805 -0.00006 -0.00006 -0.00012 -0.00018 2.09787 A2 2.13660 0.00003 0.00004 -0.00005 -0.00002 2.13658 A3 2.04837 0.00006 0.00003 0.00017 0.00020 2.04857 A4 2.09937 0.00003 0.00007 0.00008 0.00015 2.09952 A5 2.08838 -0.00002 -0.00003 -0.00007 -0.00009 2.08829 A6 2.09154 0.00009 0.00000 -0.00003 -0.00002 2.09151 A7 2.08167 -0.00005 0.00001 -0.00002 -0.00001 2.08167 A8 2.10771 0.00003 0.00006 0.00000 0.00006 2.10778 A9 2.09374 0.00002 -0.00007 0.00002 -0.00006 2.09368 A10 2.11995 -0.00000 -0.00002 0.00003 0.00001 2.11997 A11 2.07930 -0.00000 0.00001 -0.00004 -0.00003 2.07927 A12 2.08393 0.00001 0.00001 0.00001 0.00002 2.08394 A13 2.07434 0.00002 0.00001 -0.00001 0.00000 2.07434 A14 2.10189 -0.00001 0.00000 0.00003 0.00003 2.10192 A15 2.10693 -0.00001 -0.00002 -0.00001 -0.00003 2.10690 A16 2.10413 -0.00000 0.00001 -0.00002 -0.00001 2.10412 A17 2.08405 0.00000 -0.00002 0.00003 0.00001 2.08406 A18 2.09493 0.00000 0.00002 -0.00001 0.00000 2.09493 A19 2.09418 -0.00004 -0.00000 0.00004 0.00004 2.09422 A20 2.08789 0.00002 -0.00003 -0.00000 -0.00003 2.08785 A21 2.10110 0.00002 0.00003 -0.00004 -0.00001 2.10110 A22 1.92111 -0.00001 -0.00000 -0.00006 -0.00006 1.92105 A23 1.93169 0.00001 0.00007 -0.00003 0.00005 1.93173 A24 1.91170 -0.00002 -0.00013 0.00002 -0.00011 1.91158 A25 1.92073 0.00000 0.00001 0.00001 0.00003 1.92076 A26 1.91901 0.00001 0.00005 0.00000 0.00005 1.91906 A27 1.85870 0.00001 0.00000 0.00005 0.00006 1.85876 D1 -1.98967 -0.00345 0.00000 0.00000 -0.00000 -1.98967 D2 1.05703 -0.00219 0.00058 -0.00016 0.00042 1.05745 D3 1.13270 -0.00187 0.00026 -0.00014 0.00012 1.13282 D4 -2.10379 -0.00061 0.00085 -0.00030 0.00055 -2.10324 D5 0.04942 0.00080 -0.00010 -0.00058 -0.00068 0.04874 D6 2.17650 0.00081 -0.00003 -0.00062 -0.00066 2.17584 D7 -2.06249 0.00081 -0.00007 -0.00056 -0.00063 -2.06311 D8 -3.07250 -0.00081 -0.00036 -0.00044 -0.00080 -3.07330 D9 -0.94541 -0.00081 -0.00030 -0.00048 -0.00078 -0.94619 D10 1.09879 -0.00081 -0.00034 -0.00042 -0.00076 1.09803 D11 3.06034 0.00067 0.00032 -0.00014 0.00018 3.06052 D12 -0.06920 0.00074 0.00034 -0.00015 0.00018 -0.06902 D13 0.01381 -0.00059 -0.00026 0.00003 -0.00023 0.01357 D14 -3.11573 -0.00051 -0.00025 0.00001 -0.00023 -3.11597 D15 -3.08172 -0.00066 -0.00017 0.00014 -0.00004 -3.08176 D16 0.05427 -0.00074 -0.00033 0.00019 -0.00015 0.05412 D17 -0.03459 0.00059 0.00041 -0.00002 0.00039 -0.03419 D18 3.10140 0.00051 0.00025 0.00003 0.00028 3.10168 D19 0.01148 0.00023 0.00000 -0.00004 -0.00003 0.01144 D20 -3.12911 0.00016 -0.00001 0.00002 0.00001 -3.12910 D21 3.14112 0.00016 -0.00001 -0.00002 -0.00003 3.14108 D22 0.00053 0.00008 -0.00002 0.00003 0.00001 0.00054 D23 -0.01571 0.00012 0.00011 0.00004 0.00014 -0.01556 D24 3.13229 -0.00003 0.00011 0.00009 0.00020 3.13249 D25 3.12488 0.00020 0.00012 -0.00002 0.00010 3.12498 D26 -0.01031 0.00004 0.00012 0.00004 0.00016 -0.01016 D27 -0.00543 -0.00012 0.00004 -0.00003 0.00002 -0.00541 D28 -3.13393 -0.00020 -0.00006 -0.00004 -0.00010 -3.13403 D29 3.12975 0.00004 0.00004 -0.00008 -0.00004 3.12971 D30 0.00124 -0.00004 -0.00006 -0.00009 -0.00015 0.00109 D31 0.03047 -0.00024 -0.00030 0.00002 -0.00028 0.03019 D32 -3.10547 -0.00016 -0.00014 -0.00003 -0.00017 -3.10564 D33 -3.12429 -0.00016 -0.00020 0.00003 -0.00017 -3.12446 D34 0.02295 -0.00008 -0.00004 -0.00002 -0.00006 0.02290 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001888 0.001800 NO RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-5.343813D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.221421 0.187299 3.184111 2 6 0 -0.424033 0.070870 2.280889 3 6 0 1.051633 -0.032025 2.579619 4 6 0 1.923270 0.979822 2.176966 5 6 0 3.258911 0.911522 2.546498 6 6 0 3.749538 -0.147508 3.296149 7 6 0 2.871365 -1.149873 3.697562 8 6 0 1.525996 -1.087219 3.358791 9 1 0 0.838928 -1.851287 3.700635 10 1 0 3.243461 -1.977472 4.289288 11 1 0 4.795547 -0.188113 3.567804 12 35 0 4.449710 2.315564 2.008225 13 1 0 1.566489 1.817619 1.592208 14 6 0 -0.842195 0.047675 0.829371 15 1 0 -1.917143 0.197869 0.747932 16 1 0 -0.312128 0.817685 0.262532 17 1 0 -0.564527 -0.912426 0.384107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210452 0.000000 3 C 2.362263 1.509111 0.000000 4 C 3.395808 2.519290 1.394888 0.000000 5 C 4.583058 3.786994 2.400719 1.387500 0.000000 6 C 4.983481 4.300830 2.793822 2.420475 1.387168 7 C 4.336192 3.789040 2.410562 2.783289 2.392590 8 C 3.033679 2.511106 1.394835 2.413958 2.767269 9 H 2.944090 2.702857 2.147472 3.393014 3.849866 10 H 5.083584 4.656167 3.392911 3.866575 3.373995 11 H 6.040866 5.382122 3.875276 3.398305 2.147909 12 Br 6.170409 5.372743 4.169484 2.862793 1.918092 13 H 3.600631 2.736347 2.158990 1.082192 2.143822 14 C 2.389165 1.510729 2.579982 3.214453 4.529219 15 H 2.533596 2.143703 3.495935 4.171614 5.525910 16 H 3.124072 2.154999 2.819706 2.947601 4.240003 17 H 3.079111 2.141119 2.864848 3.603343 4.756196 6 7 8 9 10 6 C 0.000000 7 C 1.391781 0.000000 8 C 2.414771 1.388780 0.000000 9 H 3.396782 2.150068 1.082922 0.000000 10 H 2.142711 1.083290 2.146640 2.478753 0.000000 11 H 1.081471 2.155062 3.397358 4.294022 2.476149 12 Br 2.866306 4.165848 4.685197 5.767552 5.008837 13 H 3.395709 3.865388 3.400079 4.293680 4.948656 14 C 5.216043 4.842641 3.646132 3.830978 5.724058 15 H 6.222859 5.783298 4.508130 4.529175 6.626096 16 H 5.160578 5.079896 4.073595 4.502099 6.055567 17 H 5.260822 4.779197 3.639997 3.721627 5.557476 11 12 13 14 15 11 H 0.000000 12 Br 2.969898 0.000000 13 H 4.284012 2.955331 0.000000 14 C 6.272061 5.876843 3.084864 0.000000 15 H 7.291150 6.827137 3.933458 1.088441 0.000000 16 H 6.166425 5.288307 2.509405 1.093249 1.787696 17 H 6.276221 6.180636 3.667954 1.094145 1.787371 16 17 16 H 0.000000 17 H 1.752647 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8842569 0.4679447 0.3962819 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4033624965 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.31D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000232 0.000226 -0.000012 Rot= 1.000000 0.000006 0.000008 0.000032 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) = -2958.54320144 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000330899 -0.004078979 0.000235149 2 6 0.000707455 0.004940528 -0.001774051 3 6 -0.000882610 0.000811649 0.004643217 4 6 0.000514375 -0.001672857 -0.003103613 5 6 0.000001463 -0.000002968 0.000002335 6 6 -0.000002317 0.000000106 -0.000001477 7 6 0.000003863 0.000000505 0.000001040 8 6 -0.000006053 0.000005070 -0.000002847 9 1 -0.000000294 -0.000001378 0.000001958 10 1 -0.000001091 0.000000349 0.000000560 11 1 0.000000400 -0.000000209 -0.000000499 12 35 -0.000000691 -0.000001000 -0.000001831 13 1 0.000000473 -0.000000923 -0.000000031 14 6 -0.000003897 0.000003638 -0.000004177 15 1 -0.000000264 -0.000000674 0.000002290 16 1 0.000000091 -0.000002316 0.000000687 17 1 -0.000000003 -0.000000542 0.000001290 ------------------------------------------------------------------- Cartesian Forces: Max 0.004940528 RMS 0.001256764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003440067 RMS 0.000597897 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.55D-08 DEPred=-5.34D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.12D-03 DXMaxT set to 5.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00081 0.01184 0.01705 0.01830 0.02067 Eigenvalues --- 0.02256 0.02380 0.02573 0.02661 0.02889 Eigenvalues --- 0.03100 0.05752 0.06025 0.12063 0.12487 Eigenvalues --- 0.13147 0.13786 0.14143 0.14982 0.15549 Eigenvalues --- 0.16739 0.17948 0.19011 0.20175 0.21583 Eigenvalues --- 0.22244 0.23057 0.25012 0.29572 0.31123 Eigenvalues --- 0.32944 0.34054 0.34741 0.35611 0.35766 Eigenvalues --- 0.35830 0.36236 0.36287 0.42347 0.43722 Eigenvalues --- 0.46069 0.47291 0.48773 0.897561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.88953455D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.83730 0.17904 -0.01634 Iteration 1 RMS(Cart)= 0.00006093 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28742 0.00000 -0.00000 0.00001 0.00000 2.28743 R2 2.85181 -0.00000 -0.00000 -0.00000 -0.00000 2.85180 R3 2.85486 0.00000 -0.00000 0.00000 0.00000 2.85487 R4 2.63596 -0.00002 -0.00000 0.00001 0.00000 2.63596 R5 2.63586 -0.00003 0.00001 -0.00001 -0.00000 2.63585 R6 2.62200 0.00000 -0.00000 0.00000 -0.00000 2.62199 R7 2.04505 -0.00000 0.00000 -0.00001 -0.00000 2.04504 R8 2.62137 0.00002 0.00000 -0.00001 -0.00000 2.62136 R9 3.62467 -0.00000 -0.00000 -0.00000 -0.00000 3.62467 R10 2.63009 0.00002 0.00000 -0.00001 -0.00000 2.63008 R11 2.04368 0.00000 -0.00000 0.00000 0.00000 2.04369 R12 2.62441 0.00000 -0.00000 0.00001 0.00000 2.62442 R13 2.04712 -0.00000 0.00000 -0.00000 -0.00000 2.04712 R14 2.04643 0.00000 -0.00000 0.00001 0.00000 2.04643 R15 2.05686 -0.00000 0.00000 -0.00000 -0.00000 2.05685 R16 2.06594 -0.00000 0.00001 -0.00001 -0.00001 2.06593 R17 2.06763 0.00000 -0.00000 0.00001 0.00000 2.06764 A1 2.09787 -0.00002 0.00002 -0.00005 -0.00003 2.09784 A2 2.13658 0.00004 0.00001 -0.00002 -0.00001 2.13657 A3 2.04857 0.00002 -0.00003 0.00007 0.00004 2.04861 A4 2.09952 0.00001 -0.00002 0.00005 0.00004 2.09955 A5 2.08829 -0.00001 0.00001 -0.00005 -0.00004 2.08826 A6 2.09151 0.00010 0.00000 -0.00001 -0.00000 2.09151 A7 2.08167 -0.00005 0.00000 -0.00001 -0.00000 2.08166 A8 2.10778 0.00002 -0.00000 0.00001 0.00000 2.10778 A9 2.09368 0.00003 0.00000 -0.00000 -0.00000 2.09368 A10 2.11997 -0.00001 -0.00000 0.00001 0.00001 2.11997 A11 2.07927 0.00000 0.00001 -0.00002 -0.00001 2.07926 A12 2.08394 0.00000 -0.00000 0.00001 0.00001 2.08395 A13 2.07434 0.00002 0.00000 -0.00000 -0.00000 2.07434 A14 2.10192 -0.00001 -0.00000 0.00000 -0.00000 2.10192 A15 2.10690 -0.00001 0.00000 -0.00000 0.00000 2.10690 A16 2.10412 -0.00000 0.00000 -0.00001 -0.00000 2.10412 A17 2.08406 0.00000 -0.00000 0.00001 0.00001 2.08407 A18 2.09493 -0.00000 0.00000 -0.00001 -0.00000 2.09492 A19 2.09422 -0.00005 -0.00001 0.00001 0.00001 2.09423 A20 2.08785 0.00003 0.00000 0.00000 0.00001 2.08786 A21 2.10110 0.00002 0.00000 -0.00001 -0.00001 2.10109 A22 1.92105 -0.00000 0.00001 -0.00002 -0.00001 1.92103 A23 1.93173 0.00000 -0.00000 0.00002 0.00002 1.93175 A24 1.91158 -0.00000 0.00001 -0.00003 -0.00003 1.91156 A25 1.92076 0.00000 -0.00000 0.00003 0.00003 1.92078 A26 1.91906 0.00000 -0.00000 0.00000 -0.00000 1.91906 A27 1.85876 0.00000 -0.00001 0.00001 -0.00000 1.85876 D1 -1.98967 -0.00344 0.00000 0.00000 -0.00000 -1.98968 D2 1.05745 -0.00219 -0.00001 -0.00002 -0.00003 1.05742 D3 1.13282 -0.00186 0.00000 -0.00000 0.00000 1.13282 D4 -2.10324 -0.00061 -0.00001 -0.00002 -0.00003 -2.10327 D5 0.04874 0.00081 0.00010 -0.00001 0.00009 0.04883 D6 2.17584 0.00081 0.00010 0.00003 0.00013 2.17597 D7 -2.06311 0.00081 0.00010 0.00003 0.00012 -2.06299 D8 -3.07330 -0.00081 0.00010 -0.00001 0.00009 -3.07321 D9 -0.94619 -0.00081 0.00010 0.00003 0.00013 -0.94607 D10 1.09803 -0.00081 0.00009 0.00003 0.00012 1.09815 D11 3.06052 0.00067 -0.00000 -0.00004 -0.00004 3.06049 D12 -0.06902 0.00074 0.00000 -0.00002 -0.00002 -0.06904 D13 0.01357 -0.00058 0.00001 -0.00002 -0.00001 0.01357 D14 -3.11597 -0.00051 0.00002 -0.00001 0.00001 -3.11596 D15 -3.08176 -0.00066 -0.00001 0.00004 0.00003 -3.08173 D16 0.05412 -0.00074 -0.00001 0.00004 0.00003 0.05415 D17 -0.03419 0.00058 -0.00003 0.00003 0.00000 -0.03419 D18 3.10168 0.00051 -0.00002 0.00003 0.00000 3.10168 D19 0.01144 0.00023 0.00001 0.00000 0.00001 0.01145 D20 -3.12910 0.00016 -0.00000 0.00000 0.00000 -3.12910 D21 3.14108 0.00016 0.00000 -0.00001 -0.00001 3.14107 D22 0.00054 0.00008 -0.00000 -0.00001 -0.00001 0.00052 D23 -0.01556 0.00012 -0.00001 0.00001 -0.00000 -0.01557 D24 3.13249 -0.00004 -0.00002 0.00003 0.00000 3.13249 D25 3.12498 0.00020 -0.00001 0.00001 0.00000 3.12498 D26 -0.01016 0.00004 -0.00001 0.00002 0.00001 -0.01015 D27 -0.00541 -0.00012 0.00000 0.00000 0.00000 -0.00541 D28 -3.13403 -0.00020 0.00001 -0.00001 0.00000 -3.13402 D29 3.12971 0.00004 0.00001 -0.00001 -0.00000 3.12970 D30 0.00109 -0.00004 0.00002 -0.00002 -0.00000 0.00109 D31 0.03019 -0.00023 0.00002 -0.00002 -0.00000 0.03019 D32 -3.10564 -0.00015 0.00002 -0.00002 -0.00000 -3.10564 D33 -3.12446 -0.00016 0.00001 -0.00001 -0.00000 -3.12446 D34 0.02290 -0.00008 0.00001 -0.00001 -0.00000 0.02289 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-1.184683D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2105 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5091 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3949 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3948 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0822 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9181 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3918 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3888 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0829 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0932 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0941 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1988 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.417 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.3746 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.2935 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.6504 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8348 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.2707 -DE/DX = -0.0001 ! ! A8 A(3,4,13) 120.7667 -DE/DX = 0.0 ! ! A9 A(5,4,13) 119.959 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4652 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1336 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.4011 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8511 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4313 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7166 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5574 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.408 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0305 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.99 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.6252 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.3839 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.0679 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.6801 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.5257 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0512 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9541 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4991 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -113.9999 -DE/DX = -0.0034 ! ! D2 D(1,2,3,8) 60.5874 -DE/DX = -0.0022 ! ! D3 D(14,2,3,4) 64.9058 -DE/DX = -0.0019 ! ! D4 D(14,2,3,8) -120.5068 -DE/DX = -0.0006 ! ! D5 D(1,2,14,15) 2.7926 -DE/DX = 0.0008 ! ! D6 D(1,2,14,16) 124.6667 -DE/DX = 0.0008 ! ! D7 D(1,2,14,17) -118.2078 -DE/DX = 0.0008 ! ! D8 D(3,2,14,15) -176.0871 -DE/DX = -0.0008 ! ! D9 D(3,2,14,16) -54.213 -DE/DX = -0.0008 ! ! D10 D(3,2,14,17) 62.9125 -DE/DX = -0.0008 ! ! D11 D(2,3,4,5) 175.355 -DE/DX = 0.0007 ! ! D12 D(2,3,4,13) -3.9544 -DE/DX = 0.0007 ! ! D13 D(8,3,4,5) 0.7777 -DE/DX = -0.0006 ! ! D14 D(8,3,4,13) -178.5318 -DE/DX = -0.0005 ! ! D15 D(2,3,8,7) -176.5716 -DE/DX = -0.0007 ! ! D16 D(2,3,8,9) 3.1008 -DE/DX = -0.0007 ! ! D17 D(4,3,8,7) -1.9592 -DE/DX = 0.0006 ! ! D18 D(4,3,8,9) 177.7132 -DE/DX = 0.0005 ! ! D19 D(3,4,5,6) 0.6557 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.2843 -DE/DX = 0.0002 ! ! D21 D(13,4,5,6) 179.9708 -DE/DX = 0.0002 ! ! D22 D(13,4,5,12) 0.0308 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.8917 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.4783 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.0482 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.5819 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3099 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.5664 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.3191 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0625 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.7298 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -177.9402 -DE/DX = -0.0002 ! ! D33 D(10,7,8,3) -179.0183 -DE/DX = -0.0002 ! ! D34 D(10,7,8,9) 1.3118 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01409228 RMS(Int)= 0.00899588 Iteration 2 RMS(Cart)= 0.00018898 RMS(Int)= 0.00899456 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00899456 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899456 Iteration 1 RMS(Cart)= 0.00809290 RMS(Int)= 0.00517427 Iteration 2 RMS(Cart)= 0.00465042 RMS(Int)= 0.00577145 Iteration 3 RMS(Cart)= 0.00267234 RMS(Int)= 0.00655715 Iteration 4 RMS(Cart)= 0.00153573 RMS(Int)= 0.00710815 Iteration 5 RMS(Cart)= 0.00088258 RMS(Int)= 0.00744998 Iteration 6 RMS(Cart)= 0.00050723 RMS(Int)= 0.00765355 Iteration 7 RMS(Cart)= 0.00029152 RMS(Int)= 0.00777269 Iteration 8 RMS(Cart)= 0.00016755 RMS(Int)= 0.00784184 Iteration 9 RMS(Cart)= 0.00009630 RMS(Int)= 0.00788180 Iteration 10 RMS(Cart)= 0.00005534 RMS(Int)= 0.00790484 Iteration 11 RMS(Cart)= 0.00003181 RMS(Int)= 0.00791811 Iteration 12 RMS(Cart)= 0.00001828 RMS(Int)= 0.00792574 Iteration 13 RMS(Cart)= 0.00001051 RMS(Int)= 0.00793012 Iteration 14 RMS(Cart)= 0.00000604 RMS(Int)= 0.00793265 Iteration 15 RMS(Cart)= 0.00000347 RMS(Int)= 0.00793410 Iteration 16 RMS(Cart)= 0.00000199 RMS(Int)= 0.00793493 Iteration 17 RMS(Cart)= 0.00000115 RMS(Int)= 0.00793541 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00793568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.201624 0.272182 3.179714 2 6 0 -0.419882 0.076366 2.276210 3 6 0 1.057938 -0.037447 2.560000 4 6 0 1.927813 0.986823 2.184258 5 6 0 3.261547 0.919510 2.560685 6 6 0 3.752657 -0.146733 3.298877 7 6 0 2.875465 -1.155319 3.685107 8 6 0 1.531903 -1.093572 3.338960 9 1 0 0.845192 -1.861266 3.673331 10 1 0 3.246242 -1.986382 4.272794 11 1 0 4.796991 -0.185932 3.577114 12 35 0 4.448167 2.337816 2.051267 13 1 0 1.570717 1.833339 1.612374 14 6 0 -0.854771 0.025729 0.830281 15 1 0 -1.924665 0.211587 0.755422 16 1 0 -0.304204 0.759611 0.235555 17 1 0 -0.616080 -0.956312 0.410738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210695 0.000000 3 C 2.363373 1.509120 0.000000 4 C 3.360807 2.519735 1.395348 0.000000 5 C 4.552156 3.787445 2.402428 1.387470 0.000000 6 C 4.973388 4.301826 2.796318 2.420203 1.386719 7 C 4.349233 3.789637 2.412241 2.781971 2.391296 8 C 3.059871 2.511505 1.395285 2.412079 2.765841 9 H 2.997451 2.703105 2.147344 3.391316 3.848307 10 H 5.106804 4.656366 3.394214 3.865254 3.372797 11 H 6.029193 5.383021 3.877768 3.398174 2.147724 12 Br 6.120488 5.372398 4.170652 2.862700 1.918116 13 H 3.546779 2.736808 2.158883 1.082200 2.143194 14 C 2.387651 1.510762 2.579608 3.240329 4.553813 15 H 2.530544 2.143700 3.494917 4.181406 5.536870 16 H 3.116251 2.155105 2.809587 2.971695 4.259857 17 H 3.085334 2.141238 2.875061 3.659582 4.814246 6 7 8 9 10 6 C 0.000000 7 C 1.391361 0.000000 8 C 2.414510 1.388808 0.000000 9 H 3.396056 2.149537 1.082927 0.000000 10 H 2.142260 1.083290 2.146652 2.477913 0.000000 11 H 1.081474 2.154910 3.397253 4.293334 2.475967 12 Br 2.865877 4.164711 4.683714 5.765832 5.007844 13 H 3.394972 3.864022 3.398443 4.292323 4.947270 14 C 5.229924 4.843507 3.639027 3.812290 5.719947 15 H 6.231336 5.787291 4.508433 4.525817 6.628820 16 H 5.163674 5.067214 4.054220 4.473077 6.037006 17 H 5.299304 4.790822 3.634164 3.687651 5.558241 11 12 13 14 15 11 H 0.000000 12 Br 2.969713 0.000000 13 H 4.283281 2.954122 0.000000 14 C 6.287472 5.912504 3.124439 0.000000 15 H 7.300728 6.842006 3.947423 1.088495 0.000000 16 H 6.171083 5.326591 2.562002 1.093347 1.787872 17 H 6.318287 6.260128 3.742748 1.094255 1.787510 16 17 16 H 0.000000 17 H 1.752811 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8730280 0.4681846 0.3973633 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3382787381 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.33D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.021717 0.056561 -0.003974 Rot= 0.999991 -0.003829 0.001920 -0.000286 Ang= -0.49 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) = -2958.54221882 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000293877 -0.006047192 0.000515845 2 6 0.000289275 0.010868415 -0.003843264 3 6 0.000013261 0.000033926 0.008599767 4 6 -0.000280482 -0.001769946 -0.004296832 5 6 -0.000159549 0.000020983 -0.000141525 6 6 0.000185376 0.000007677 0.000226730 7 6 -0.000091019 -0.000157457 0.000180679 8 6 -0.000054727 -0.000551981 -0.001258512 9 1 0.000107482 -0.000237420 -0.000002066 10 1 -0.000041296 0.000005423 0.000041758 11 1 -0.000000057 -0.000037737 -0.000041468 12 35 -0.000060464 -0.000019842 -0.000018324 13 1 -0.000062454 0.000022464 -0.000130878 14 6 -0.000313552 -0.002094696 0.000146389 15 1 -0.000006844 -0.000103703 -0.000018715 16 1 0.000244369 0.000019245 0.000405606 17 1 -0.000063196 0.000041841 -0.000365189 ------------------------------------------------------------------- Cartesian Forces: Max 0.010868415 RMS 0.002311951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004533909 RMS 0.000881913 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00081 0.01187 0.01705 0.01830 0.02067 Eigenvalues --- 0.02256 0.02380 0.02573 0.02661 0.02890 Eigenvalues --- 0.03107 0.05752 0.06025 0.12063 0.12489 Eigenvalues --- 0.13144 0.13783 0.14143 0.14980 0.15549 Eigenvalues --- 0.16739 0.17920 0.18996 0.20136 0.21581 Eigenvalues --- 0.22233 0.23054 0.24981 0.29564 0.31119 Eigenvalues --- 0.32922 0.34052 0.34737 0.35609 0.35766 Eigenvalues --- 0.35821 0.36231 0.36287 0.42339 0.43709 Eigenvalues --- 0.46062 0.47287 0.48771 0.897551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.42659330D-04 EMin= 8.08398134D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03494392 RMS(Int)= 0.00052142 Iteration 2 RMS(Cart)= 0.00081045 RMS(Int)= 0.00009170 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00009170 Iteration 1 RMS(Cart)= 0.00000898 RMS(Int)= 0.00000572 Iteration 2 RMS(Cart)= 0.00000517 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000725 Iteration 4 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000786 Iteration 5 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28788 -0.00078 0.00000 -0.00148 -0.00148 2.28641 R2 2.85182 0.00036 0.00000 0.00243 0.00243 2.85425 R3 2.85493 -0.00005 0.00000 -0.00053 -0.00053 2.85440 R4 2.63682 -0.00062 0.00000 -0.00133 -0.00130 2.63552 R5 2.63671 -0.00014 0.00000 -0.00224 -0.00221 2.63450 R6 2.62194 -0.00004 0.00000 -0.00014 -0.00014 2.62180 R7 2.04506 0.00011 0.00000 0.00037 0.00037 2.04543 R8 2.62052 0.00043 0.00000 0.00102 0.00099 2.62151 R9 3.62471 -0.00005 0.00000 -0.00014 -0.00014 3.62457 R10 2.62929 0.00027 0.00000 -0.00001 -0.00003 2.62926 R11 2.04369 -0.00001 0.00000 -0.00005 -0.00005 2.04364 R12 2.62447 -0.00004 0.00000 0.00107 0.00107 2.62554 R13 2.04712 0.00000 0.00000 -0.00001 -0.00001 2.04711 R14 2.04644 0.00010 0.00000 0.00050 0.00050 2.04694 R15 2.05696 -0.00001 0.00000 0.00007 0.00007 2.05702 R16 2.06613 -0.00008 0.00000 0.00027 0.00027 2.06640 R17 2.06784 0.00009 0.00000 -0.00019 -0.00019 2.06765 A1 2.09921 -0.00075 0.00000 0.00038 0.00006 2.09927 A2 2.13388 0.00083 0.00000 0.00488 0.00457 2.13845 A3 2.04805 0.00012 0.00000 -0.00247 -0.00278 2.04527 A4 2.09958 -0.00135 0.00000 -0.00422 -0.00456 2.09502 A5 2.08830 0.00070 0.00000 0.00451 0.00418 2.09248 A6 2.08771 0.00088 0.00000 0.00489 0.00468 2.09238 A7 2.08357 -0.00046 0.00000 -0.00253 -0.00248 2.08109 A8 2.10690 0.00018 0.00000 0.00005 0.00003 2.10692 A9 2.09268 0.00028 0.00000 0.00247 0.00244 2.09512 A10 2.12018 0.00005 0.00000 0.00025 0.00024 2.12043 A11 2.07916 -0.00011 0.00000 -0.00039 -0.00039 2.07878 A12 2.08384 0.00006 0.00000 0.00015 0.00015 2.08398 A13 2.07357 0.00005 0.00000 0.00043 0.00038 2.07396 A14 2.10228 -0.00001 0.00000 -0.00023 -0.00022 2.10207 A15 2.10728 -0.00003 0.00000 -0.00014 -0.00013 2.10715 A16 2.10424 -0.00015 0.00000 0.00014 0.00012 2.10436 A17 2.08394 0.00012 0.00000 0.00057 0.00058 2.08452 A18 2.09490 0.00004 0.00000 -0.00067 -0.00066 2.09424 A19 2.09604 -0.00032 0.00000 -0.00234 -0.00230 2.09374 A20 2.08698 0.00036 0.00000 0.00384 0.00382 2.09080 A21 2.10017 -0.00003 0.00000 -0.00151 -0.00153 2.09864 A22 1.92095 0.00010 0.00000 0.00167 0.00167 1.92262 A23 1.93174 -0.00081 0.00000 -0.00487 -0.00487 1.92686 A24 1.91160 0.00063 0.00000 0.00079 0.00079 1.91238 A25 1.92084 0.00027 0.00000 0.00198 0.00198 1.92281 A26 1.91907 -0.00020 0.00000 0.00109 0.00109 1.92015 A27 1.85876 -0.00001 0.00000 -0.00072 -0.00072 1.85804 D1 -1.88496 -0.00453 0.00000 0.00000 0.00001 -1.88495 D2 1.12400 -0.00249 0.00000 0.04534 0.04531 1.16931 D3 1.18950 -0.00135 0.00000 0.04603 0.04599 1.23549 D4 -2.08473 0.00070 0.00000 0.09138 0.09130 -1.99343 D5 0.02433 0.00168 0.00000 0.01429 0.01433 0.03866 D6 2.15148 0.00156 0.00000 0.01466 0.01470 2.16618 D7 -2.08748 0.00146 0.00000 0.01138 0.01142 -2.07606 D8 -3.04870 -0.00150 0.00000 -0.03253 -0.03257 -3.08127 D9 -0.92155 -0.00163 0.00000 -0.03216 -0.03220 -0.95376 D10 1.12268 -0.00173 0.00000 -0.03544 -0.03548 1.08720 D11 3.04024 0.00105 0.00000 0.02674 0.02667 3.06691 D12 -0.09159 0.00114 0.00000 0.02809 0.02803 -0.06356 D13 0.03123 -0.00099 0.00000 -0.01856 -0.01859 0.01264 D14 -3.10060 -0.00089 0.00000 -0.01721 -0.01723 -3.11783 D15 -3.06182 -0.00083 0.00000 -0.02289 -0.02303 -3.08485 D16 0.07649 -0.00101 0.00000 -0.02548 -0.02560 0.05089 D17 -0.05195 0.00103 0.00000 0.02144 0.02149 -0.03045 D18 3.08636 0.00086 0.00000 0.01886 0.01893 3.10529 D19 0.00438 0.00035 0.00000 0.00525 0.00522 0.00960 D20 -3.13383 0.00024 0.00000 0.00280 0.00279 -3.13104 D21 3.13629 0.00026 0.00000 0.00390 0.00385 3.14014 D22 -0.00192 0.00015 0.00000 0.00145 0.00142 -0.00050 D23 -0.01920 0.00026 0.00000 0.00545 0.00545 -0.01375 D24 3.13366 -0.00006 0.00000 0.00016 0.00017 3.13384 D25 3.11900 0.00037 0.00000 0.00790 0.00788 3.12688 D26 -0.01132 0.00005 0.00000 0.00262 0.00260 -0.00872 D27 -0.00174 -0.00022 0.00000 -0.00265 -0.00263 -0.00437 D28 -3.12804 -0.00035 0.00000 -0.00591 -0.00591 -3.13395 D29 3.12855 0.00011 0.00000 0.00265 0.00266 3.13121 D30 0.00224 -0.00003 0.00000 -0.00061 -0.00061 0.00163 D31 0.03728 -0.00045 0.00000 -0.01090 -0.01090 0.02638 D32 -3.10100 -0.00027 0.00000 -0.00830 -0.00833 -3.10934 D33 -3.11969 -0.00032 0.00000 -0.00761 -0.00760 -3.12729 D34 0.02521 -0.00014 0.00000 -0.00501 -0.00503 0.02018 Item Value Threshold Converged? Maximum Force 0.001496 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.099928 0.001800 NO RMS Displacement 0.034946 0.001200 NO Predicted change in Energy=-1.754695D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.213543 0.325061 3.174959 2 6 0 -0.423886 0.117720 2.282018 3 6 0 1.051268 -0.003724 2.582837 4 6 0 1.926557 1.014894 2.206864 5 6 0 3.262848 0.928405 2.569795 6 6 0 3.750034 -0.153628 3.288334 7 6 0 2.867829 -1.162176 3.663005 8 6 0 1.521757 -1.084103 3.327806 9 1 0 0.834086 -1.857396 3.647857 10 1 0 3.236370 -2.008141 4.230483 11 1 0 4.796437 -0.207094 3.556119 12 35 0 4.459723 2.339923 2.065825 13 1 0 1.571320 1.870613 1.647281 14 6 0 -0.845587 -0.002307 0.836572 15 1 0 -1.917532 0.162587 0.743620 16 1 0 -0.298747 0.715608 0.219090 17 1 0 -0.585530 -0.996241 0.460224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209914 0.000000 3 C 2.363911 1.510404 0.000000 4 C 3.357574 2.516973 1.394657 0.000000 5 C 4.557227 3.785768 2.400026 1.387398 0.000000 6 C 4.987894 4.302082 2.793481 2.420762 1.387243 7 C 4.371231 3.792182 2.410118 2.783159 2.392003 8 C 3.080742 2.514672 1.394116 2.413745 2.766978 9 H 3.029775 2.710921 2.148845 3.394113 3.849908 10 H 5.134168 4.659750 3.392211 3.866443 3.373705 11 H 6.045522 5.383365 3.874911 3.398523 2.148043 12 Br 6.121748 5.369783 4.168639 2.862259 1.918040 13 H 3.532420 2.730636 2.158438 1.082396 2.144774 14 C 2.389689 1.510481 2.578275 3.255331 4.555165 15 H 2.536416 2.144681 3.496305 4.200539 5.545965 16 H 3.118740 2.151466 2.815543 2.998799 4.272711 17 H 3.083833 2.141488 2.858266 3.661420 4.792136 6 7 8 9 10 6 C 0.000000 7 C 1.391342 0.000000 8 C 2.415070 1.389375 0.000000 9 H 3.396297 2.149341 1.083192 0.000000 10 H 2.142595 1.083287 2.146758 2.476518 0.000000 11 H 1.081447 2.154794 3.397764 4.293266 2.476357 12 Br 2.866354 4.165310 4.684890 5.767630 5.008792 13 H 3.396675 3.865474 3.399554 4.294632 4.948742 14 C 5.210928 4.808688 3.602895 3.763772 5.674890 15 H 6.220680 5.759990 4.478947 4.481777 6.590370 16 H 5.154460 5.041213 4.027073 4.433972 6.000595 17 H 5.244552 4.712858 3.559692 3.594149 5.463123 11 12 13 14 15 11 H 0.000000 12 Br 2.970126 0.000000 13 H 4.285080 2.956063 0.000000 14 C 6.266603 5.928189 3.163308 0.000000 15 H 7.288635 6.867198 3.988238 1.088529 0.000000 16 H 6.160199 5.356480 2.621244 1.093490 1.789253 17 H 6.258825 6.257997 3.778883 1.094154 1.788135 16 17 16 H 0.000000 17 H 1.752375 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8796822 0.4666528 0.3976020 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2614632927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.003894 0.040679 0.002933 Rot= 0.999998 -0.000744 0.000660 0.001973 Ang= -0.25 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 Symmetry not 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) = -2958.54239965 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000453762 -0.003608846 0.000514818 2 6 0.000701557 0.004483328 -0.002081387 3 6 -0.000835931 0.000787586 0.004447873 4 6 0.000358792 -0.001483687 -0.002832653 5 6 0.000041127 0.000069927 -0.000067041 6 6 0.000064030 0.000043706 -0.000012135 7 6 -0.000173663 -0.000025360 0.000022339 8 6 0.000158983 -0.000277846 -0.000015693 9 1 0.000002342 0.000069432 -0.000035177 10 1 0.000024693 0.000008134 0.000009843 11 1 -0.000001326 -0.000000722 0.000000454 12 35 0.000034636 -0.000003807 0.000005258 13 1 0.000041566 -0.000009553 0.000019966 14 6 0.000082202 -0.000081791 0.000097436 15 1 0.000023831 0.000018648 -0.000033967 16 1 -0.000060194 0.000019994 -0.000033213 17 1 -0.000008882 -0.000009143 -0.000006722 ------------------------------------------------------------------- Cartesian Forces: Max 0.004483328 RMS 0.001172126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003090536 RMS 0.000538596 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.81D-04 DEPred=-1.75D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.46D-01 DXNew= 9.2871D-01 4.3685D-01 Trust test= 1.03D+00 RLast= 1.46D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01130 0.01703 0.01827 0.02066 Eigenvalues --- 0.02253 0.02379 0.02573 0.02661 0.02887 Eigenvalues --- 0.03124 0.05759 0.06017 0.12082 0.12487 Eigenvalues --- 0.13142 0.13842 0.14148 0.14974 0.15556 Eigenvalues --- 0.16739 0.17946 0.19048 0.20196 0.21609 Eigenvalues --- 0.22270 0.23056 0.25013 0.29589 0.31100 Eigenvalues --- 0.32963 0.34052 0.34742 0.35612 0.35766 Eigenvalues --- 0.35831 0.36243 0.36292 0.42405 0.43733 Eigenvalues --- 0.46067 0.47281 0.48775 0.897981000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17504679D-06 EMin= 8.07753039D-04 Quartic linear search produced a step of 0.05859. Iteration 1 RMS(Cart)= 0.00346790 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000995 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28641 0.00006 -0.00009 0.00005 -0.00003 2.28637 R2 2.85425 0.00009 0.00014 0.00018 0.00032 2.85457 R3 2.85440 -0.00003 -0.00003 0.00001 -0.00003 2.85437 R4 2.63552 -0.00001 -0.00008 -0.00007 -0.00015 2.63537 R5 2.63450 0.00011 -0.00013 0.00040 0.00027 2.63477 R6 2.62180 0.00005 -0.00001 0.00018 0.00018 2.62198 R7 2.04543 -0.00003 0.00002 -0.00007 -0.00004 2.04539 R8 2.62151 0.00004 0.00006 -0.00006 -0.00000 2.62151 R9 3.62457 0.00002 -0.00001 -0.00000 -0.00001 3.62456 R10 2.62926 0.00012 -0.00000 0.00023 0.00023 2.62948 R11 2.04364 -0.00000 -0.00000 0.00000 0.00000 2.04364 R12 2.62554 -0.00008 0.00006 -0.00026 -0.00020 2.62534 R13 2.04711 0.00001 -0.00000 0.00002 0.00002 2.04714 R14 2.04694 -0.00006 0.00003 -0.00018 -0.00015 2.04679 R15 2.05702 -0.00002 0.00000 -0.00003 -0.00003 2.05699 R16 2.06640 0.00000 0.00002 0.00008 0.00009 2.06649 R17 2.06765 0.00001 -0.00001 -0.00004 -0.00005 2.06760 A1 2.09927 0.00004 0.00000 0.00052 0.00050 2.09977 A2 2.13845 0.00004 0.00027 -0.00007 0.00018 2.13863 A3 2.04527 -0.00006 -0.00016 -0.00047 -0.00065 2.04462 A4 2.09502 -0.00001 -0.00027 0.00044 0.00015 2.09517 A5 2.09248 0.00001 0.00024 -0.00016 0.00006 2.09254 A6 2.09238 0.00008 0.00027 -0.00010 0.00016 2.09254 A7 2.08109 -0.00002 -0.00015 0.00020 0.00005 2.08114 A8 2.10692 0.00004 0.00000 0.00016 0.00016 2.10708 A9 2.09512 -0.00002 0.00014 -0.00035 -0.00021 2.09491 A10 2.12043 -0.00005 0.00001 -0.00018 -0.00017 2.12026 A11 2.07878 0.00008 -0.00002 0.00029 0.00027 2.07904 A12 2.08398 -0.00003 0.00001 -0.00011 -0.00010 2.08389 A13 2.07396 0.00004 0.00002 0.00007 0.00008 2.07404 A14 2.10207 -0.00002 -0.00001 0.00001 -0.00000 2.10206 A15 2.10715 -0.00002 -0.00001 -0.00007 -0.00008 2.10707 A16 2.10436 0.00001 0.00001 0.00009 0.00010 2.10446 A17 2.08452 -0.00003 0.00003 -0.00030 -0.00027 2.08425 A18 2.09424 0.00002 -0.00004 0.00021 0.00018 2.09442 A19 2.09374 -0.00006 -0.00013 -0.00003 -0.00017 2.09357 A20 2.09080 -0.00002 0.00022 -0.00045 -0.00023 2.09057 A21 2.09864 0.00008 -0.00009 0.00048 0.00039 2.09903 A22 1.92262 0.00002 0.00010 -0.00006 0.00004 1.92265 A23 1.92686 0.00006 -0.00029 0.00022 -0.00006 1.92680 A24 1.91238 0.00000 0.00005 0.00040 0.00045 1.91283 A25 1.92281 -0.00007 0.00012 -0.00100 -0.00088 1.92193 A26 1.92015 -0.00002 0.00006 0.00025 0.00031 1.92047 A27 1.85804 -0.00001 -0.00004 0.00021 0.00016 1.85820 D1 -1.88495 -0.00309 0.00000 0.00000 -0.00000 -1.88495 D2 1.16931 -0.00191 0.00265 0.00232 0.00497 1.17428 D3 1.23549 -0.00165 0.00269 -0.00090 0.00179 1.23728 D4 -1.99343 -0.00047 0.00535 0.00141 0.00676 -1.98667 D5 0.03866 0.00074 0.00084 -0.00552 -0.00468 0.03399 D6 2.16618 0.00071 0.00086 -0.00667 -0.00580 2.16037 D7 -2.07606 0.00074 0.00067 -0.00605 -0.00537 -2.08143 D8 -3.08127 -0.00073 -0.00191 -0.00460 -0.00651 -3.08778 D9 -0.95376 -0.00076 -0.00189 -0.00575 -0.00764 -0.96140 D10 1.08720 -0.00073 -0.00208 -0.00513 -0.00721 1.07999 D11 3.06691 0.00063 0.00156 0.00188 0.00344 3.07035 D12 -0.06356 0.00070 0.00164 0.00189 0.00353 -0.06003 D13 0.01264 -0.00055 -0.00109 -0.00043 -0.00152 0.01112 D14 -3.11783 -0.00048 -0.00101 -0.00043 -0.00144 -3.11926 D15 -3.08485 -0.00061 -0.00135 -0.00117 -0.00253 -3.08738 D16 0.05089 -0.00070 -0.00150 -0.00200 -0.00351 0.04738 D17 -0.03045 0.00057 0.00126 0.00117 0.00243 -0.02802 D18 3.10529 0.00047 0.00111 0.00034 0.00145 3.10674 D19 0.00960 0.00020 0.00031 -0.00032 -0.00001 0.00959 D20 -3.13104 0.00014 0.00016 -0.00018 -0.00002 -3.13106 D21 3.14014 0.00014 0.00023 -0.00032 -0.00009 3.14005 D22 -0.00050 0.00007 0.00008 -0.00018 -0.00010 -0.00060 D23 -0.01375 0.00012 0.00032 0.00031 0.00063 -0.01312 D24 3.13384 -0.00003 0.00001 0.00038 0.00039 3.13423 D25 3.12688 0.00018 0.00046 0.00018 0.00064 3.12752 D26 -0.00872 0.00004 0.00015 0.00025 0.00040 -0.00832 D27 -0.00437 -0.00010 -0.00015 0.00044 0.00028 -0.00409 D28 -3.13395 -0.00018 -0.00035 0.00007 -0.00028 -3.13423 D29 3.13121 0.00005 0.00016 0.00037 0.00053 3.13173 D30 0.00163 -0.00004 -0.00004 -0.00000 -0.00004 0.00159 D31 0.02638 -0.00024 -0.00064 -0.00118 -0.00181 0.02456 D32 -3.10934 -0.00015 -0.00049 -0.00034 -0.00083 -3.11017 D33 -3.12729 -0.00016 -0.00045 -0.00081 -0.00125 -3.12854 D34 0.02018 -0.00007 -0.00029 0.00003 -0.00027 0.01991 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.015895 0.001800 NO RMS Displacement 0.003468 0.001200 NO Predicted change in Energy=-1.195597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.215677 0.329291 3.174186 2 6 0 -0.424680 0.120396 2.282818 3 6 0 1.050302 -0.000835 2.585404 4 6 0 1.926272 1.016864 2.208821 5 6 0 3.263066 0.928571 2.569819 6 6 0 3.749771 -0.154541 3.287054 7 6 0 2.866882 -1.162651 3.661736 8 6 0 1.520727 -1.083333 3.327602 9 1 0 0.832561 -1.856419 3.646823 10 1 0 3.235457 -2.009441 4.227980 11 1 0 4.796393 -0.209386 3.553706 12 35 0 4.461287 2.338688 2.065150 13 1 0 1.571462 1.873434 1.650316 14 6 0 -0.844204 -0.004367 0.837154 15 1 0 -1.916970 0.154176 0.742818 16 1 0 -0.301667 0.716545 0.219278 17 1 0 -0.577578 -0.996993 0.462023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209897 0.000000 3 C 2.364383 1.510572 0.000000 4 C 3.358055 2.517163 1.394579 0.000000 5 C 4.558896 3.786157 2.400076 1.387491 0.000000 6 C 4.990241 4.302340 2.793399 2.420728 1.387242 7 C 4.373886 3.792361 2.410035 2.783162 2.392165 8 C 3.083334 2.514984 1.394259 2.413911 2.767262 9 H 3.032489 2.710897 2.148770 3.394085 3.850125 10 H 5.137386 4.660092 3.392264 3.866457 3.373748 11 H 6.048074 5.383634 3.874830 3.398529 2.148040 12 Br 6.123362 5.370370 4.168795 2.862544 1.918034 13 H 3.531955 2.730895 2.158445 1.082373 2.144708 14 C 2.389778 1.510467 2.577895 3.255752 4.554357 15 H 2.536538 2.144684 3.496262 4.202845 5.547106 16 H 3.117188 2.151446 2.817979 3.002030 4.275198 17 H 3.085778 2.141782 2.855008 3.657347 4.785514 6 7 8 9 10 6 C 0.000000 7 C 1.391462 0.000000 8 C 2.415148 1.389269 0.000000 9 H 3.396460 2.149418 1.083115 0.000000 10 H 2.142549 1.083297 2.146778 2.476907 0.000000 11 H 1.081447 2.154855 3.397778 4.293408 2.476159 12 Br 2.866268 4.165404 4.685179 5.767865 5.008664 13 H 3.396561 3.865454 3.399755 4.294627 4.948732 14 C 5.208567 4.805418 3.599916 3.759771 5.671124 15 H 6.219357 5.756679 4.475521 4.476120 6.585977 16 H 5.155986 5.041983 4.027698 4.433359 6.000994 17 H 5.236075 4.704243 3.552728 3.587485 5.454055 11 12 13 14 15 11 H 0.000000 12 Br 2.969979 0.000000 13 H 4.284999 2.956288 0.000000 14 C 6.264026 5.928416 3.165883 0.000000 15 H 7.287147 6.870431 3.993564 1.088514 0.000000 16 H 6.161653 5.359508 2.625809 1.093540 1.788730 17 H 6.249671 6.251956 3.777534 1.094129 1.788297 16 17 16 H 0.000000 17 H 1.752502 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8802966 0.4664775 0.3975707 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2335469581 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.27D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000391 0.001154 0.000307 Rot= 1.000000 0.000180 0.000001 0.000284 Ang= 0.04 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) = -2958.54240088 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000420237 -0.003521609 0.000493717 2 6 0.000758755 0.004289761 -0.001972913 3 6 -0.000813125 0.000640322 0.004183013 4 6 0.000429449 -0.001403104 -0.002731221 5 6 -0.000003147 0.000017521 -0.000017020 6 6 0.000016166 0.000009292 -0.000000751 7 6 -0.000031798 -0.000008783 -0.000004404 8 6 0.000037881 -0.000029946 0.000020073 9 1 -0.000004168 0.000011637 -0.000004595 10 1 0.000006533 0.000000015 0.000000295 11 1 -0.000003450 -0.000002581 0.000002763 12 35 0.000011274 -0.000002873 0.000000910 13 1 0.000013992 -0.000003519 0.000007516 14 6 0.000025621 -0.000003324 0.000042603 15 1 -0.000002605 0.000006108 -0.000013017 16 1 -0.000012948 -0.000001730 -0.000008012 17 1 -0.000008193 0.000002815 0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.004289761 RMS 0.001119192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002999238 RMS 0.000521426 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.24D-06 DEPred=-1.20D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 9.2871D-01 5.8180D-02 Trust test= 1.03D+00 RLast= 1.94D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00087 0.01060 0.01701 0.01831 0.02072 Eigenvalues --- 0.02253 0.02380 0.02574 0.02665 0.02892 Eigenvalues --- 0.03129 0.05755 0.06014 0.12011 0.12488 Eigenvalues --- 0.13105 0.13768 0.14147 0.14775 0.15549 Eigenvalues --- 0.16739 0.17977 0.19042 0.20198 0.21518 Eigenvalues --- 0.22274 0.23033 0.25006 0.29589 0.30963 Eigenvalues --- 0.32891 0.34050 0.34734 0.35613 0.35767 Eigenvalues --- 0.35839 0.36183 0.36296 0.42261 0.43681 Eigenvalues --- 0.46041 0.47252 0.48657 0.896681000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.17514599D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80150 0.19850 Iteration 1 RMS(Cart)= 0.00097982 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28637 0.00003 0.00001 0.00002 0.00003 2.28640 R2 2.85457 0.00002 -0.00006 0.00014 0.00007 2.85464 R3 2.85437 -0.00002 0.00001 -0.00011 -0.00010 2.85427 R4 2.63537 -0.00001 0.00003 -0.00005 -0.00002 2.63535 R5 2.63477 0.00001 -0.00005 0.00014 0.00008 2.63485 R6 2.62198 0.00001 -0.00003 0.00007 0.00004 2.62201 R7 2.04539 -0.00001 0.00001 -0.00003 -0.00003 2.04536 R8 2.62151 0.00002 0.00000 -0.00001 -0.00000 2.62150 R9 3.62456 0.00000 0.00000 0.00001 0.00001 3.62457 R10 2.62948 0.00003 -0.00004 0.00009 0.00005 2.62953 R11 2.04364 -0.00000 -0.00000 -0.00001 -0.00001 2.04363 R12 2.62534 -0.00002 0.00004 -0.00011 -0.00007 2.62527 R13 2.04714 0.00000 -0.00000 0.00001 0.00001 2.04714 R14 2.04679 -0.00001 0.00003 -0.00005 -0.00002 2.04677 R15 2.05699 0.00000 0.00001 0.00001 0.00001 2.05701 R16 2.06649 -0.00000 -0.00002 -0.00001 -0.00003 2.06646 R17 2.06760 -0.00000 0.00001 0.00001 0.00002 2.06762 A1 2.09977 0.00000 -0.00010 0.00017 0.00007 2.09984 A2 2.13863 0.00002 -0.00004 0.00001 -0.00003 2.13860 A3 2.04462 0.00000 0.00013 -0.00016 -0.00003 2.04458 A4 2.09517 0.00001 -0.00003 0.00013 0.00010 2.09526 A5 2.09254 -0.00000 -0.00001 -0.00003 -0.00004 2.09250 A6 2.09254 0.00007 -0.00003 0.00001 -0.00002 2.09252 A7 2.08114 -0.00004 -0.00001 0.00004 0.00002 2.08117 A8 2.10708 0.00003 -0.00003 0.00011 0.00008 2.10716 A9 2.09491 0.00001 0.00004 -0.00014 -0.00010 2.09481 A10 2.12026 -0.00001 0.00003 -0.00005 -0.00002 2.12024 A11 2.07904 0.00002 -0.00005 0.00014 0.00009 2.07913 A12 2.08389 -0.00001 0.00002 -0.00009 -0.00007 2.08382 A13 2.07404 0.00002 -0.00002 0.00002 0.00001 2.07405 A14 2.10206 -0.00001 0.00000 0.00002 0.00002 2.10208 A15 2.10707 -0.00001 0.00002 -0.00004 -0.00003 2.10704 A16 2.10446 -0.00000 -0.00002 0.00003 0.00001 2.10446 A17 2.08425 -0.00000 0.00005 -0.00011 -0.00005 2.08420 A18 2.09442 0.00001 -0.00003 0.00008 0.00005 2.09447 A19 2.09357 -0.00003 0.00003 -0.00002 0.00001 2.09358 A20 2.09057 0.00001 0.00005 -0.00014 -0.00009 2.09048 A21 2.09903 0.00003 -0.00008 0.00016 0.00008 2.09911 A22 1.92265 0.00001 -0.00001 0.00012 0.00012 1.92277 A23 1.92680 0.00002 0.00001 0.00032 0.00033 1.92713 A24 1.91283 0.00000 -0.00009 -0.00015 -0.00024 1.91259 A25 1.92193 -0.00002 0.00018 -0.00018 -0.00000 1.92193 A26 1.92047 -0.00001 -0.00006 -0.00009 -0.00015 1.92032 A27 1.85820 -0.00000 -0.00003 -0.00003 -0.00007 1.85813 D1 -1.88495 -0.00300 0.00000 0.00000 -0.00000 -1.88495 D2 1.17428 -0.00190 -0.00099 0.00146 0.00048 1.17476 D3 1.23728 -0.00163 -0.00035 0.00066 0.00030 1.23758 D4 -1.98667 -0.00053 -0.00134 0.00212 0.00078 -1.98589 D5 0.03399 0.00071 0.00093 0.00145 0.00238 0.03637 D6 2.16037 0.00070 0.00115 0.00152 0.00268 2.16305 D7 -2.08143 0.00071 0.00107 0.00158 0.00265 -2.07878 D8 -3.08778 -0.00070 0.00129 0.00077 0.00207 -3.08571 D9 -0.96140 -0.00070 0.00152 0.00084 0.00236 -0.95904 D10 1.07999 -0.00070 0.00143 0.00090 0.00233 1.08232 D11 3.07035 0.00058 -0.00068 0.00109 0.00041 3.07076 D12 -0.06003 0.00065 -0.00070 0.00114 0.00044 -0.05959 D13 0.01112 -0.00051 0.00030 -0.00037 -0.00007 0.01105 D14 -3.11926 -0.00044 0.00029 -0.00032 -0.00003 -3.11930 D15 -3.08738 -0.00058 0.00050 -0.00087 -0.00037 -3.08775 D16 0.04738 -0.00065 0.00070 -0.00109 -0.00039 0.04699 D17 -0.02802 0.00051 -0.00048 0.00060 0.00012 -0.02790 D18 3.10674 0.00044 -0.00029 0.00038 0.00009 3.10683 D19 0.00959 0.00020 0.00000 -0.00002 -0.00002 0.00957 D20 -3.13106 0.00013 0.00000 -0.00004 -0.00004 -3.13110 D21 3.14005 0.00014 0.00002 -0.00007 -0.00005 3.13999 D22 -0.00060 0.00007 0.00002 -0.00009 -0.00007 -0.00067 D23 -0.01312 0.00011 -0.00013 0.00018 0.00006 -0.01307 D24 3.13423 -0.00003 -0.00008 0.00013 0.00005 3.13427 D25 3.12752 0.00017 -0.00013 0.00020 0.00007 3.12760 D26 -0.00832 0.00003 -0.00008 0.00015 0.00007 -0.00825 D27 -0.00409 -0.00011 -0.00006 0.00005 -0.00001 -0.00409 D28 -3.13423 -0.00017 0.00006 -0.00011 -0.00005 -3.13429 D29 3.13173 0.00003 -0.00010 0.00011 0.00000 3.13174 D30 0.00159 -0.00003 0.00001 -0.00005 -0.00005 0.00154 D31 0.02456 -0.00020 0.00036 -0.00044 -0.00008 0.02448 D32 -3.11017 -0.00013 0.00016 -0.00022 -0.00005 -3.11022 D33 -3.12854 -0.00014 0.00025 -0.00028 -0.00003 -3.12858 D34 0.01991 -0.00007 0.00005 -0.00006 -0.00001 0.01991 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004105 0.001800 NO RMS Displacement 0.000980 0.001200 YES Predicted change in Energy=-4.972160D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.215996 0.329303 3.174105 2 6 0 -0.424791 0.120548 2.282867 3 6 0 1.050211 -0.000467 2.585633 4 6 0 1.926168 1.017298 2.209231 5 6 0 3.263032 0.928870 2.570009 6 6 0 3.749789 -0.154458 3.286879 7 6 0 2.866909 -1.162686 3.661361 8 6 0 1.520753 -1.083263 3.327403 9 1 0 0.832567 -1.856414 3.646386 10 1 0 3.235596 -2.009650 4.227279 11 1 0 4.796429 -0.209424 3.553418 12 35 0 4.461357 2.338997 2.065588 13 1 0 1.571394 1.874082 1.651059 14 6 0 -0.844104 -0.004654 0.837235 15 1 0 -1.916540 0.155810 0.742318 16 1 0 -0.299994 0.714373 0.218577 17 1 0 -0.579378 -0.998264 0.463340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209912 0.000000 3 C 2.364475 1.510610 0.000000 4 C 3.358201 2.517259 1.394570 0.000000 5 C 4.559178 3.786274 2.400102 1.387511 0.000000 6 C 4.990567 4.302417 2.793418 2.420729 1.387240 7 C 4.374193 3.792391 2.410049 2.783165 2.392189 8 C 3.083608 2.515027 1.394303 2.413924 2.767284 9 H 3.032658 2.710814 2.148745 3.394053 3.850136 10 H 5.137757 4.660141 3.392304 3.866462 3.373750 11 H 6.048418 5.383709 3.874845 3.398541 2.148048 12 Br 6.123726 5.370584 4.168868 2.862640 1.918042 13 H 3.532075 2.731084 2.158471 1.082359 2.144653 14 C 2.389727 1.510414 2.577856 3.255943 4.554398 15 H 2.536623 2.144726 3.496261 4.202428 5.546715 16 H 3.118091 2.151627 2.817269 3.001710 4.274389 17 H 3.084796 2.141570 2.855747 3.659015 4.787068 6 7 8 9 10 6 C 0.000000 7 C 1.391488 0.000000 8 C 2.415144 1.389234 0.000000 9 H 3.396481 2.149425 1.083103 0.000000 10 H 2.142541 1.083301 2.146778 2.476988 0.000000 11 H 1.081443 2.154857 3.397754 4.293416 2.476106 12 Br 2.866217 4.165398 4.685210 5.767886 5.008606 13 H 3.396512 3.865441 3.399793 4.294624 4.948723 14 C 5.208364 4.805033 3.599568 3.759198 5.670658 15 H 6.219192 5.756790 4.475819 4.476633 6.586249 16 H 5.154618 5.040376 4.026341 4.431875 5.999199 17 H 5.236991 4.704389 3.552554 3.586334 5.453822 11 12 13 14 15 11 H 0.000000 12 Br 2.969909 0.000000 13 H 4.284953 2.956327 0.000000 14 C 6.263800 5.928699 3.166479 0.000000 15 H 7.286949 6.869856 3.992988 1.088520 0.000000 16 H 6.160202 5.359227 2.626599 1.093524 1.788720 17 H 6.250613 6.254081 3.779798 1.094138 1.788216 16 17 16 H 0.000000 17 H 1.752452 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8804981 0.4664279 0.3975512 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2252949733 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.27D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000176 0.000655 -0.000007 Rot= 1.000000 -0.000055 0.000015 -0.000017 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) = -2958.54240092 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000394996 -0.003516905 0.000479879 2 6 0.000756880 0.004298917 -0.001930615 3 6 -0.000806693 0.000604899 0.004173537 4 6 0.000445199 -0.001391166 -0.002722756 5 6 -0.000005138 0.000005034 -0.000005080 6 6 0.000000376 -0.000002163 0.000001414 7 6 0.000002663 -0.000000375 -0.000000888 8 6 0.000000964 0.000005427 0.000001708 9 1 -0.000002829 0.000000609 0.000000841 10 1 0.000001255 0.000000345 0.000000192 11 1 -0.000000616 -0.000002042 0.000001125 12 35 0.000001360 -0.000001797 -0.000000624 13 1 0.000000956 -0.000000543 -0.000002075 14 6 0.000013176 0.000002039 0.000003425 15 1 -0.000002673 -0.000003257 -0.000000737 16 1 -0.000003285 0.000003099 0.000001851 17 1 -0.000006599 -0.000002122 -0.000001195 ------------------------------------------------------------------- Cartesian Forces: Max 0.004298917 RMS 0.001116000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002993416 RMS 0.000520331 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.11D-08 DEPred=-4.97D-08 R= 8.27D-01 Trust test= 8.27D-01 RLast= 6.09D-03 DXMaxT set to 5.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00113 0.01093 0.01704 0.01825 0.02067 Eigenvalues --- 0.02252 0.02380 0.02568 0.02660 0.02897 Eigenvalues --- 0.03105 0.05725 0.06034 0.11805 0.12498 Eigenvalues --- 0.12912 0.13682 0.14229 0.14439 0.15523 Eigenvalues --- 0.16742 0.18039 0.19026 0.20176 0.21302 Eigenvalues --- 0.22045 0.23050 0.25048 0.29195 0.31125 Eigenvalues --- 0.32678 0.34045 0.34703 0.35549 0.35732 Eigenvalues --- 0.35774 0.36077 0.36314 0.42135 0.43689 Eigenvalues --- 0.45982 0.47204 0.48614 0.891161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.30465825D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.69270 0.32197 -0.01467 Iteration 1 RMS(Cart)= 0.00032649 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28640 0.00000 -0.00001 0.00001 0.00000 2.28641 R2 2.85464 -0.00000 -0.00002 0.00001 -0.00001 2.85463 R3 2.85427 -0.00000 0.00003 -0.00003 0.00000 2.85427 R4 2.63535 -0.00002 0.00000 -0.00000 0.00000 2.63536 R5 2.63485 -0.00002 -0.00002 0.00002 -0.00001 2.63485 R6 2.62201 -0.00000 -0.00001 0.00000 -0.00001 2.62201 R7 2.04536 0.00000 0.00001 -0.00001 -0.00000 2.04536 R8 2.62150 0.00002 0.00000 0.00001 0.00001 2.62151 R9 3.62457 -0.00000 -0.00000 0.00000 -0.00000 3.62457 R10 2.62953 0.00001 -0.00001 0.00001 -0.00001 2.62952 R11 2.04363 -0.00000 0.00000 -0.00000 -0.00000 2.04363 R12 2.62527 -0.00000 0.00002 -0.00002 0.00000 2.62527 R13 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R14 2.04677 0.00000 0.00000 -0.00000 0.00000 2.04677 R15 2.05701 0.00000 -0.00000 0.00001 0.00001 2.05701 R16 2.06646 -0.00000 0.00001 -0.00000 0.00001 2.06647 R17 2.06762 0.00000 -0.00001 -0.00000 -0.00001 2.06761 A1 2.09984 -0.00001 -0.00001 0.00005 0.00003 2.09987 A2 2.13860 0.00003 0.00001 -0.00003 -0.00002 2.13858 A3 2.04458 0.00000 0.00000 -0.00001 -0.00001 2.04457 A4 2.09526 -0.00000 -0.00003 0.00001 -0.00002 2.09525 A5 2.09250 -0.00000 0.00001 -0.00000 0.00001 2.09251 A6 2.09252 0.00008 0.00001 -0.00001 0.00000 2.09252 A7 2.08117 -0.00004 -0.00001 0.00001 -0.00000 2.08117 A8 2.10716 0.00002 -0.00002 0.00002 0.00000 2.10716 A9 2.09481 0.00002 0.00003 -0.00003 -0.00000 2.09480 A10 2.12024 -0.00001 0.00000 -0.00001 -0.00000 2.12023 A11 2.07913 0.00001 -0.00002 0.00004 0.00002 2.07915 A12 2.08382 0.00000 0.00002 -0.00003 -0.00001 2.08381 A13 2.07405 0.00002 -0.00000 0.00001 0.00000 2.07405 A14 2.10208 -0.00001 -0.00001 0.00002 0.00001 2.10210 A15 2.10704 -0.00001 0.00001 -0.00002 -0.00002 2.10702 A16 2.10446 -0.00000 -0.00000 -0.00000 -0.00000 2.10446 A17 2.08420 0.00000 0.00001 -0.00002 -0.00001 2.08419 A18 2.09447 0.00000 -0.00001 0.00002 0.00001 2.09448 A19 2.09358 -0.00004 -0.00001 0.00000 -0.00000 2.09358 A20 2.09048 0.00002 0.00002 -0.00004 -0.00002 2.09046 A21 2.09911 0.00002 -0.00002 0.00004 0.00002 2.09912 A22 1.92277 -0.00000 -0.00004 0.00001 -0.00003 1.92274 A23 1.92713 -0.00000 -0.00010 0.00003 -0.00007 1.92706 A24 1.91259 0.00001 0.00008 0.00005 0.00012 1.91271 A25 1.92193 -0.00000 -0.00001 -0.00006 -0.00007 1.92186 A26 1.92032 -0.00001 0.00005 -0.00006 -0.00000 1.92031 A27 1.85813 0.00000 0.00002 0.00003 0.00005 1.85819 D1 -1.88495 -0.00299 0.00000 0.00000 -0.00000 -1.88496 D2 1.17476 -0.00191 -0.00007 0.00001 -0.00006 1.17469 D3 1.23758 -0.00162 -0.00007 -0.00006 -0.00012 1.23746 D4 -1.98589 -0.00054 -0.00014 -0.00005 -0.00019 -1.98608 D5 0.03637 0.00070 -0.00080 -0.00002 -0.00082 0.03554 D6 2.16305 0.00070 -0.00091 -0.00007 -0.00098 2.16207 D7 -2.07878 0.00070 -0.00089 0.00001 -0.00088 -2.07967 D8 -3.08571 -0.00070 -0.00073 0.00003 -0.00070 -3.08641 D9 -0.95904 -0.00070 -0.00084 -0.00002 -0.00085 -0.95989 D10 1.08232 -0.00070 -0.00082 0.00007 -0.00076 1.08156 D11 3.07076 0.00058 -0.00008 0.00004 -0.00003 3.07073 D12 -0.05959 0.00064 -0.00008 0.00001 -0.00007 -0.05966 D13 0.01105 -0.00051 -0.00000 0.00003 0.00003 0.01108 D14 -3.11930 -0.00044 -0.00001 0.00000 -0.00001 -3.11930 D15 -3.08775 -0.00057 0.00008 -0.00005 0.00003 -3.08772 D16 0.04699 -0.00064 0.00007 -0.00004 0.00003 0.04702 D17 -0.02790 0.00051 -0.00000 -0.00004 -0.00004 -0.02794 D18 3.10683 0.00044 -0.00001 -0.00003 -0.00004 3.10680 D19 0.00957 0.00020 0.00001 -0.00002 -0.00002 0.00955 D20 -3.13110 0.00013 0.00001 -0.00003 -0.00001 -3.13111 D21 3.13999 0.00014 0.00001 0.00001 0.00002 3.14002 D22 -0.00067 0.00007 0.00002 0.00001 0.00003 -0.00064 D23 -0.01307 0.00010 -0.00001 0.00001 0.00001 -0.01306 D24 3.13427 -0.00003 -0.00001 0.00002 0.00001 3.13429 D25 3.12760 0.00017 -0.00001 0.00002 0.00000 3.12760 D26 -0.00825 0.00003 -0.00001 0.00002 0.00001 -0.00824 D27 -0.00409 -0.00010 0.00001 -0.00002 -0.00001 -0.00411 D28 -3.13429 -0.00017 0.00001 -0.00001 -0.00000 -3.13429 D29 3.13174 0.00003 0.00001 -0.00003 -0.00002 3.13172 D30 0.00154 -0.00003 0.00001 -0.00002 -0.00001 0.00154 D31 0.02448 -0.00020 -0.00000 0.00003 0.00003 0.02451 D32 -3.11022 -0.00013 0.00000 0.00002 0.00003 -3.11019 D33 -3.12858 -0.00014 -0.00001 0.00003 0.00002 -3.12856 D34 0.01991 -0.00007 -0.00000 0.00002 0.00002 0.01992 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001370 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-1.112519D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5106 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3943 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R9 R(5,12) 1.918 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3915 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0831 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0935 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0941 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3119 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.5326 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.146 -DE/DX = 0.0 ! ! A4 A(2,3,4) 120.0498 -DE/DX = 0.0 ! ! A5 A(2,3,8) 119.8915 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8924 -DE/DX = 0.0001 ! ! A7 A(3,4,5) 119.2421 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.7313 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.0235 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4806 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1254 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3939 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8341 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4406 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7245 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5769 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4159 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0041 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9534 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.7755 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.27 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.1666 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.4166 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.5833 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1184 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.026 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4632 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.0 -DE/DX = -0.003 ! ! D2 D(1,2,3,8) 67.3085 -DE/DX = -0.0019 ! ! D3 D(14,2,3,4) 70.9083 -DE/DX = -0.0016 ! ! D4 D(14,2,3,8) -113.7832 -DE/DX = -0.0005 ! ! D5 D(1,2,14,15) 2.0837 -DE/DX = 0.0007 ! ! D6 D(1,2,14,16) 123.9334 -DE/DX = 0.0007 ! ! D7 D(1,2,14,17) -119.1056 -DE/DX = 0.0007 ! ! D8 D(3,2,14,15) -176.7984 -DE/DX = -0.0007 ! ! D9 D(3,2,14,16) -54.9487 -DE/DX = -0.0007 ! ! D10 D(3,2,14,17) 62.0124 -DE/DX = -0.0007 ! ! D11 D(2,3,4,5) 175.9415 -DE/DX = 0.0006 ! ! D12 D(2,3,4,13) -3.414 -DE/DX = 0.0006 ! ! D13 D(8,3,4,5) 0.6331 -DE/DX = -0.0005 ! ! D14 D(8,3,4,13) -178.7225 -DE/DX = -0.0004 ! ! D15 D(2,3,8,7) -176.9148 -DE/DX = -0.0006 ! ! D16 D(2,3,8,9) 2.6925 -DE/DX = -0.0006 ! ! D17 D(4,3,8,7) -1.5988 -DE/DX = 0.0005 ! ! D18 D(4,3,8,9) 178.0084 -DE/DX = 0.0004 ! ! D19 D(3,4,5,6) 0.5481 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.3986 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 179.9083 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) -0.0384 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.7486 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.5806 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.198 -DE/DX = 0.0002 ! ! D26 D(12,5,6,11) -0.4728 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.2345 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.5813 -DE/DX = -0.0002 ! ! D29 D(11,6,7,8) 179.4353 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0885 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 1.4028 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -178.2025 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.2542 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 1.1405 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01412055 RMS(Int)= 0.00899668 Iteration 2 RMS(Cart)= 0.00019005 RMS(Int)= 0.00899538 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00899538 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899538 Iteration 1 RMS(Cart)= 0.00810886 RMS(Int)= 0.00517567 Iteration 2 RMS(Cart)= 0.00465990 RMS(Int)= 0.00577299 Iteration 3 RMS(Cart)= 0.00267813 RMS(Int)= 0.00655903 Iteration 4 RMS(Cart)= 0.00153931 RMS(Int)= 0.00711039 Iteration 5 RMS(Cart)= 0.00088480 RMS(Int)= 0.00745253 Iteration 6 RMS(Cart)= 0.00050861 RMS(Int)= 0.00765632 Iteration 7 RMS(Cart)= 0.00029237 RMS(Int)= 0.00777563 Iteration 8 RMS(Cart)= 0.00016807 RMS(Int)= 0.00784488 Iteration 9 RMS(Cart)= 0.00009662 RMS(Int)= 0.00788492 Iteration 10 RMS(Cart)= 0.00005554 RMS(Int)= 0.00790800 Iteration 11 RMS(Cart)= 0.00003193 RMS(Int)= 0.00792129 Iteration 12 RMS(Cart)= 0.00001835 RMS(Int)= 0.00792894 Iteration 13 RMS(Cart)= 0.00001055 RMS(Int)= 0.00793334 Iteration 14 RMS(Cart)= 0.00000607 RMS(Int)= 0.00793587 Iteration 15 RMS(Cart)= 0.00000349 RMS(Int)= 0.00793732 Iteration 16 RMS(Cart)= 0.00000200 RMS(Int)= 0.00793816 Iteration 17 RMS(Cart)= 0.00000115 RMS(Int)= 0.00793864 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00793892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.193470 0.412618 3.163169 2 6 0 -0.420250 0.125884 2.277516 3 6 0 1.056848 -0.005562 2.565372 4 6 0 1.930893 1.024089 2.216308 5 6 0 3.265822 0.936729 2.584333 6 6 0 3.752971 -0.153436 3.289722 7 6 0 2.871102 -1.167651 3.648698 8 6 0 1.526799 -1.089201 3.307041 9 1 0 0.838934 -1.865783 3.618301 10 1 0 3.238506 -2.017847 4.210592 11 1 0 4.797909 -0.206992 3.563146 12 35 0 4.460114 2.360494 2.109431 13 1 0 1.575797 1.889047 1.671078 14 6 0 -0.857647 -0.026555 0.839843 15 1 0 -1.924934 0.167819 0.749776 16 1 0 -0.295441 0.655428 0.195759 17 1 0 -0.630550 -1.039081 0.492603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210152 0.000000 3 C 2.365622 1.510615 0.000000 4 C 3.321458 2.517616 1.394984 0.000000 5 C 4.527143 3.786652 2.401632 1.387483 0.000000 6 C 4.980332 4.303296 2.795645 2.420486 1.386848 7 C 4.387907 3.792937 2.411548 2.781988 2.391044 8 C 3.110630 2.515423 1.394704 2.412257 2.766026 9 H 3.086894 2.711086 2.148620 3.392538 3.848759 10 H 5.162041 4.660350 3.393475 3.865281 3.372683 11 H 6.036597 5.384499 3.877068 3.398428 2.147897 12 Br 6.071869 5.370260 4.169931 2.862580 1.918065 13 H 3.474912 2.731431 2.158382 1.082369 2.144092 14 C 2.388200 1.510449 2.577437 3.282448 4.579755 15 H 2.533660 2.144719 3.495350 4.213231 5.558846 16 H 3.109813 2.151675 2.807252 3.029042 4.297326 17 H 3.091316 2.141794 2.865632 3.713330 4.843643 6 7 8 9 10 6 C 0.000000 7 C 1.391110 0.000000 8 C 2.414911 1.389257 0.000000 9 H 3.395837 2.148958 1.083107 0.000000 10 H 2.142126 1.083303 2.146795 2.476263 0.000000 11 H 1.081445 2.154708 3.397652 4.292797 2.475908 12 Br 2.865830 4.164386 4.683909 5.766373 5.007702 13 H 3.395856 3.864221 3.398343 4.293413 4.947480 14 C 5.222624 4.805761 3.591917 3.739114 5.666186 15 H 6.228414 5.761006 4.475955 4.472465 6.589044 16 H 5.159119 5.027266 4.005542 4.399671 5.979471 17 H 5.274799 4.715829 3.546510 3.551452 5.454450 11 12 13 14 15 11 H 0.000000 12 Br 2.969743 0.000000 13 H 4.284309 2.955284 0.000000 14 C 6.279669 5.965605 3.206576 0.000000 15 H 7.297407 6.886605 4.008309 1.088575 0.000000 16 H 6.166464 5.402287 2.683266 1.093627 1.788839 17 H 6.291961 6.331360 3.851066 1.094238 1.788344 16 17 16 H 0.000000 17 H 1.752648 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8704063 0.4667812 0.3984945 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.1774062270 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.28D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.024631 0.055954 -0.006707 Rot= 0.999990 -0.003797 0.002155 -0.000284 Ang= -0.50 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) = -2958.54154070 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000168615 -0.005370224 0.000896414 2 6 0.000580929 0.010074157 -0.004435796 3 6 -0.000158676 -0.000146490 0.008235241 4 6 -0.000242274 -0.001410669 -0.003808763 5 6 -0.000167433 0.000003904 -0.000184817 6 6 0.000156132 -0.000005243 0.000229482 7 6 -0.000069354 -0.000145997 0.000189943 8 6 0.000028329 -0.000542474 -0.001315991 9 1 0.000092612 -0.000224853 -0.000035069 10 1 -0.000034033 0.000007774 0.000043850 11 1 0.000001313 -0.000036629 -0.000041875 12 35 -0.000052469 -0.000021285 -0.000019905 13 1 -0.000049851 0.000014010 -0.000082373 14 6 -0.000372338 -0.002136611 0.000302224 15 1 -0.000006929 -0.000110237 -0.000011369 16 1 0.000202841 0.000042141 0.000417337 17 1 -0.000077414 0.000008727 -0.000378533 ------------------------------------------------------------------- Cartesian Forces: Max 0.010074157 RMS 0.002183166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003985212 RMS 0.000797002 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00113 0.01096 0.01704 0.01825 0.02067 Eigenvalues --- 0.02252 0.02380 0.02568 0.02660 0.02897 Eigenvalues --- 0.03110 0.05726 0.06034 0.11805 0.12500 Eigenvalues --- 0.12912 0.13675 0.14229 0.14439 0.15523 Eigenvalues --- 0.16742 0.18016 0.19011 0.20144 0.21297 Eigenvalues --- 0.22032 0.23046 0.25018 0.29180 0.31122 Eigenvalues --- 0.32645 0.34042 0.34699 0.35541 0.35726 Eigenvalues --- 0.35773 0.36077 0.36314 0.42129 0.43679 Eigenvalues --- 0.45974 0.47201 0.48611 0.891161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.95234074D-04 EMin= 1.13467526D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03958033 RMS(Int)= 0.00065642 Iteration 2 RMS(Cart)= 0.00102442 RMS(Int)= 0.00011497 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00011497 Iteration 1 RMS(Cart)= 0.00000530 RMS(Int)= 0.00000338 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00000428 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000464 Iteration 5 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000486 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28686 -0.00072 0.00000 -0.00109 -0.00109 2.28577 R2 2.85465 0.00034 0.00000 0.00269 0.00269 2.85734 R3 2.85434 -0.00002 0.00000 -0.00118 -0.00118 2.85316 R4 2.63614 -0.00054 0.00000 -0.00131 -0.00126 2.63487 R5 2.63561 -0.00010 0.00000 -0.00155 -0.00151 2.63410 R6 2.62196 -0.00006 0.00000 0.00001 0.00002 2.62198 R7 2.04538 0.00007 0.00000 0.00009 0.00009 2.04547 R8 2.62076 0.00040 0.00000 0.00125 0.00121 2.62197 R9 3.62462 -0.00004 0.00000 -0.00014 -0.00014 3.62448 R10 2.62882 0.00022 0.00000 0.00015 0.00010 2.62892 R11 2.04363 -0.00001 0.00000 -0.00013 -0.00013 2.04351 R12 2.62531 -0.00003 0.00000 0.00055 0.00055 2.62586 R13 2.04715 0.00001 0.00000 0.00008 0.00008 2.04722 R14 2.04678 0.00009 0.00000 0.00034 0.00034 2.04712 R15 2.05711 -0.00001 0.00000 0.00035 0.00035 2.05746 R16 2.06666 -0.00011 0.00000 0.00029 0.00029 2.06694 R17 2.06781 0.00010 0.00000 -0.00034 -0.00034 2.06747 A1 2.10125 -0.00079 0.00000 0.00238 0.00202 2.10327 A2 2.13587 0.00074 0.00000 0.00383 0.00347 2.13934 A3 2.04401 0.00023 0.00000 -0.00322 -0.00358 2.04043 A4 2.09526 -0.00123 0.00000 -0.00347 -0.00395 2.09131 A5 2.09257 0.00067 0.00000 0.00463 0.00416 2.09673 A6 2.08912 0.00075 0.00000 0.00441 0.00411 2.09324 A7 2.08287 -0.00041 0.00000 -0.00211 -0.00203 2.08084 A8 2.10638 0.00016 0.00000 0.00071 0.00067 2.10704 A9 2.09391 0.00025 0.00000 0.00140 0.00136 2.09526 A10 2.12042 0.00006 0.00000 -0.00007 -0.00008 2.12034 A11 2.07906 -0.00010 0.00000 0.00091 0.00091 2.07997 A12 2.08371 0.00004 0.00000 -0.00083 -0.00083 2.08287 A13 2.07336 0.00004 0.00000 0.00055 0.00049 2.07385 A14 2.10242 -0.00001 0.00000 0.00032 0.00034 2.10276 A15 2.10736 -0.00003 0.00000 -0.00082 -0.00079 2.10656 A16 2.10457 -0.00015 0.00000 0.00014 0.00013 2.10470 A17 2.08407 0.00011 0.00000 -0.00022 -0.00022 2.08386 A18 2.09446 0.00005 0.00000 0.00013 0.00013 2.09459 A19 2.09521 -0.00026 0.00000 -0.00208 -0.00202 2.09319 A20 2.08967 0.00029 0.00000 0.00229 0.00226 2.09193 A21 2.09829 -0.00004 0.00000 -0.00022 -0.00026 2.09804 A22 1.92266 0.00009 0.00000 0.00158 0.00158 1.92424 A23 1.92705 -0.00079 0.00000 -0.00439 -0.00439 1.92266 A24 1.91275 0.00066 0.00000 0.00308 0.00308 1.91583 A25 1.92191 0.00026 0.00000 -0.00075 -0.00075 1.92116 A26 1.92032 -0.00021 0.00000 -0.00010 -0.00010 1.92022 A27 1.85818 -0.00000 0.00000 0.00054 0.00055 1.85873 D1 -1.78024 -0.00399 0.00000 0.00000 0.00001 -1.78023 D2 1.24131 -0.00211 0.00000 0.05370 0.05367 1.29498 D3 1.29413 -0.00100 0.00000 0.04907 0.04907 1.34319 D4 -1.96751 0.00088 0.00000 0.10278 0.10273 -1.86478 D5 0.01104 0.00158 0.00000 0.00713 0.00715 0.01819 D6 2.13756 0.00144 0.00000 0.00434 0.00436 2.14192 D7 -2.10416 0.00136 0.00000 0.00426 0.00428 -2.09988 D8 -3.06189 -0.00141 0.00000 -0.04292 -0.04294 -3.10483 D9 -0.93537 -0.00155 0.00000 -0.04571 -0.04573 -0.98110 D10 1.10610 -0.00163 0.00000 -0.04579 -0.04581 1.06028 D11 3.05055 0.00097 0.00000 0.03394 0.03385 3.08441 D12 -0.08215 0.00105 0.00000 0.03451 0.03444 -0.04771 D13 0.02876 -0.00090 0.00000 -0.01968 -0.01970 0.00906 D14 -3.10394 -0.00081 0.00000 -0.01910 -0.01911 -3.12306 D15 -3.06770 -0.00077 0.00000 -0.02893 -0.02908 -3.09678 D16 0.06945 -0.00093 0.00000 -0.03207 -0.03219 0.03726 D17 -0.04573 0.00096 0.00000 0.02404 0.02408 -0.02164 D18 3.09142 0.00080 0.00000 0.02090 0.02097 3.11239 D19 0.00250 0.00030 0.00000 0.00422 0.00418 0.00668 D20 -3.13584 0.00021 0.00000 0.00183 0.00182 -3.13402 D21 3.13527 0.00021 0.00000 0.00364 0.00359 3.13886 D22 -0.00307 0.00013 0.00000 0.00126 0.00123 -0.00184 D23 -0.01670 0.00025 0.00000 0.00707 0.00707 -0.00963 D24 3.13545 -0.00005 0.00000 0.00139 0.00141 3.13685 D25 3.12163 0.00034 0.00000 0.00946 0.00944 3.13106 D26 -0.00941 0.00004 0.00000 0.00379 0.00377 -0.00563 D27 -0.00045 -0.00019 0.00000 -0.00275 -0.00273 -0.00318 D28 -3.12831 -0.00033 0.00000 -0.00690 -0.00690 -3.13521 D29 3.13056 0.00011 0.00000 0.00295 0.00296 3.13351 D30 0.00269 -0.00002 0.00000 -0.00120 -0.00121 0.00148 D31 0.03160 -0.00043 0.00000 -0.01286 -0.01286 0.01874 D32 -3.10552 -0.00027 0.00000 -0.00972 -0.00975 -3.11527 D33 -3.12380 -0.00030 0.00000 -0.00869 -0.00867 -3.13247 D34 0.02226 -0.00014 0.00000 -0.00554 -0.00556 0.01670 Item Value Threshold Converged? Maximum Force 0.001578 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.120421 0.001800 NO RMS Displacement 0.039572 0.001200 NO Predicted change in Energy=-2.035658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.209510 0.471233 3.150841 2 6 0 -0.424440 0.170740 2.281103 3 6 0 1.048944 0.032348 2.591333 4 6 0 1.930090 1.055071 2.242427 5 6 0 3.267888 0.945877 2.593866 6 6 0 3.749537 -0.161293 3.277468 7 6 0 2.861234 -1.174330 3.623900 8 6 0 1.514773 -1.077369 3.294539 9 1 0 0.824084 -1.858358 3.588677 10 1 0 3.226202 -2.040236 4.163005 11 1 0 4.796347 -0.231517 3.539452 12 35 0 4.476303 2.359332 2.124223 13 1 0 1.578886 1.930450 1.711401 14 6 0 -0.845759 -0.058612 0.849508 15 1 0 -1.916831 0.104095 0.741213 16 1 0 -0.294992 0.610885 0.182587 17 1 0 -0.589352 -1.078318 0.547145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209576 0.000000 3 C 2.367759 1.512037 0.000000 4 C 3.320116 2.515422 1.394316 0.000000 5 C 4.536805 3.785755 2.399636 1.387492 0.000000 6 C 5.000827 4.304077 2.793113 2.421000 1.387488 7 C 4.416177 3.795783 2.409701 2.783114 2.391990 8 C 3.136963 2.519003 1.393903 2.413861 2.767287 9 H 3.123172 2.717683 2.149424 3.394659 3.850398 10 H 5.196874 4.664457 3.392081 3.866452 3.373546 11 H 6.059306 5.385338 3.874478 3.398972 2.148622 12 Br 6.078431 5.369527 4.168913 2.863262 1.917990 13 H 3.460701 2.726620 2.158219 1.082414 2.144960 14 C 2.389389 1.509827 2.575291 3.299371 4.579723 15 H 2.537991 2.145445 3.496271 4.237546 5.569760 16 H 3.109080 2.148082 2.818320 3.064512 4.315159 17 H 3.092723 2.143351 2.845399 3.711188 4.812975 6 7 8 9 10 6 C 0.000000 7 C 1.391165 0.000000 8 C 2.415297 1.389545 0.000000 9 H 3.396345 2.149213 1.083288 0.000000 10 H 2.142075 1.083342 2.147169 2.476510 0.000000 11 H 1.081378 2.154226 3.397672 4.292774 2.475003 12 Br 2.865608 4.164642 4.685211 5.768209 5.007552 13 H 3.397011 3.865453 3.399619 4.295225 4.948774 14 C 5.198295 4.762758 3.547978 3.678384 5.611324 15 H 6.213755 5.724872 4.437481 4.412696 6.538930 16 H 5.150997 4.999139 3.976141 4.353268 5.938938 17 H 5.207837 4.624087 3.460566 3.443426 5.343986 11 12 13 14 15 11 H 0.000000 12 Br 2.969477 0.000000 13 H 4.285782 2.957936 0.000000 14 C 6.252923 5.982950 3.252403 0.000000 15 H 7.280765 6.918885 4.061634 1.088760 0.000000 16 H 6.156291 5.439878 2.754986 1.093780 1.788647 17 H 6.219062 6.321825 3.887085 1.094060 1.788285 16 17 16 H 0.000000 17 H 1.752985 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8798273 0.4648420 0.3984482 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0392553028 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.22D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.007392 0.041858 0.000344 Rot= 0.999996 -0.000399 0.000990 0.002510 Ang= -0.31 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 Symmetry not 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) = -2958.54174616 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000119611 -0.002749795 0.000599478 2 6 0.000617019 0.003323529 -0.001756865 3 6 -0.000744372 0.000613131 0.003626359 4 6 0.000509853 -0.001004614 -0.002261250 5 6 0.000134734 -0.000171885 0.000156158 6 6 -0.000083256 0.000043258 -0.000069932 7 6 0.000037324 0.000005946 0.000094849 8 6 -0.000184856 -0.000050852 -0.000192670 9 1 0.000058670 -0.000051063 0.000014189 10 1 -0.000064109 0.000007405 0.000015372 11 1 0.000038827 0.000043728 -0.000042925 12 35 -0.000069388 0.000033873 -0.000025393 13 1 -0.000059756 0.000013851 0.000020188 14 6 -0.000343332 -0.000026902 -0.000299650 15 1 0.000070245 0.000026725 0.000096151 16 1 0.000066652 -0.000074898 -0.000008172 17 1 0.000135359 0.000018564 0.000034112 ------------------------------------------------------------------- Cartesian Forces: Max 0.003626359 RMS 0.000922073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002329523 RMS 0.000411845 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-04 DEPred=-2.04D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 9.2871D-01 5.0839D-01 Trust test= 1.01D+00 RLast= 1.69D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.01083 0.01700 0.01827 0.02060 Eigenvalues --- 0.02252 0.02376 0.02567 0.02648 0.02891 Eigenvalues --- 0.03080 0.05744 0.06023 0.11784 0.12495 Eigenvalues --- 0.12931 0.13666 0.14288 0.14480 0.15522 Eigenvalues --- 0.16743 0.18202 0.19030 0.20184 0.21257 Eigenvalues --- 0.22032 0.23050 0.25073 0.29140 0.31129 Eigenvalues --- 0.32671 0.34049 0.34702 0.35548 0.35732 Eigenvalues --- 0.35774 0.36076 0.36314 0.42133 0.43692 Eigenvalues --- 0.45993 0.47237 0.48614 0.890581000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.91382408D-06 EMin= 1.14255741D-03 Quartic linear search produced a step of 0.04002. Iteration 1 RMS(Cart)= 0.00286945 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000486 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28577 -0.00017 -0.00004 -0.00015 -0.00019 2.28558 R2 2.85734 -0.00009 0.00011 -0.00033 -0.00022 2.85711 R3 2.85316 0.00020 -0.00005 0.00063 0.00058 2.85374 R4 2.63487 0.00002 -0.00005 0.00010 0.00005 2.63493 R5 2.63410 -0.00005 -0.00006 -0.00006 -0.00011 2.63398 R6 2.62198 -0.00001 0.00000 -0.00003 -0.00003 2.62195 R7 2.04547 0.00002 0.00000 0.00007 0.00007 2.04554 R8 2.62197 -0.00010 0.00005 -0.00030 -0.00026 2.62172 R9 3.62448 -0.00001 -0.00001 0.00000 -0.00000 3.62447 R10 2.62892 0.00007 0.00000 0.00009 0.00009 2.62901 R11 2.04351 0.00002 -0.00001 0.00008 0.00008 2.04359 R12 2.62586 0.00003 0.00002 0.00014 0.00016 2.62602 R13 2.04722 -0.00002 0.00000 -0.00007 -0.00006 2.04716 R14 2.04712 0.00000 0.00001 0.00003 0.00005 2.04717 R15 2.05746 -0.00007 0.00001 -0.00029 -0.00027 2.05718 R16 2.06694 -0.00001 0.00001 -0.00013 -0.00011 2.06683 R17 2.06747 0.00001 -0.00001 0.00013 0.00012 2.06759 A1 2.10327 -0.00032 0.00008 -0.00127 -0.00121 2.10206 A2 2.13934 0.00017 0.00014 0.00037 0.00050 2.13984 A3 2.04043 0.00017 -0.00014 0.00091 0.00075 2.04118 A4 2.09131 0.00013 -0.00016 0.00113 0.00095 2.09226 A5 2.09673 -0.00015 0.00017 -0.00102 -0.00088 2.09585 A6 2.09324 0.00007 0.00016 -0.00008 0.00008 2.09331 A7 2.08084 -0.00004 -0.00008 -0.00004 -0.00012 2.08072 A8 2.10704 -0.00003 0.00003 -0.00036 -0.00034 2.10671 A9 2.09526 0.00007 0.00005 0.00039 0.00044 2.09571 A10 2.12034 0.00003 -0.00000 0.00018 0.00018 2.12051 A11 2.07997 -0.00016 0.00004 -0.00087 -0.00084 2.07914 A12 2.08287 0.00013 -0.00003 0.00069 0.00066 2.08353 A13 2.07385 0.00001 0.00002 -0.00006 -0.00004 2.07381 A14 2.10276 -0.00007 0.00001 -0.00042 -0.00041 2.10235 A15 2.10656 0.00006 -0.00003 0.00048 0.00045 2.10701 A16 2.10470 -0.00000 0.00001 -0.00004 -0.00004 2.10466 A17 2.08386 0.00006 -0.00001 0.00053 0.00052 2.08438 A18 2.09459 -0.00006 0.00001 -0.00048 -0.00048 2.09411 A19 2.09319 -0.00006 -0.00008 0.00006 -0.00002 2.09318 A20 2.09193 0.00010 0.00009 0.00058 0.00067 2.09260 A21 2.09804 -0.00005 -0.00001 -0.00064 -0.00066 2.09738 A22 1.92424 -0.00009 0.00006 -0.00041 -0.00035 1.92389 A23 1.92266 0.00003 -0.00018 0.00059 0.00041 1.92308 A24 1.91583 -0.00011 0.00012 -0.00179 -0.00167 1.91416 A25 1.92116 0.00008 -0.00003 0.00142 0.00139 1.92255 A26 1.92022 0.00013 -0.00000 0.00090 0.00090 1.92111 A27 1.85873 -0.00004 0.00002 -0.00072 -0.00069 1.85803 D1 -1.78023 -0.00233 0.00000 0.00000 0.00000 -1.78023 D2 1.29498 -0.00145 0.00215 0.00053 0.00267 1.29765 D3 1.34319 -0.00122 0.00196 0.00084 0.00280 1.34600 D4 -1.86478 -0.00034 0.00411 0.00137 0.00548 -1.85930 D5 0.01819 0.00056 0.00029 0.00406 0.00435 0.02254 D6 2.14192 0.00062 0.00017 0.00596 0.00613 2.14806 D7 -2.09988 0.00052 0.00017 0.00437 0.00454 -2.09534 D8 -3.10483 -0.00057 -0.00172 0.00322 0.00150 -3.10333 D9 -0.98110 -0.00052 -0.00183 0.00512 0.00328 -0.97781 D10 1.06028 -0.00061 -0.00183 0.00352 0.00169 1.06197 D11 3.08441 0.00044 0.00135 -0.00056 0.00080 3.08520 D12 -0.04771 0.00052 0.00138 0.00088 0.00226 -0.04545 D13 0.00906 -0.00043 -0.00079 -0.00105 -0.00184 0.00723 D14 -3.12306 -0.00034 -0.00076 0.00039 -0.00038 -3.12343 D15 -3.09678 -0.00043 -0.00116 0.00090 -0.00027 -3.09705 D16 0.03726 -0.00051 -0.00129 0.00028 -0.00101 0.03625 D17 -0.02164 0.00045 0.00096 0.00148 0.00244 -0.01920 D18 3.11239 0.00037 0.00084 0.00086 0.00170 3.11409 D19 0.00668 0.00017 0.00017 0.00051 0.00068 0.00735 D20 -3.13402 0.00012 0.00007 0.00056 0.00063 -3.13339 D21 3.13886 0.00008 0.00014 -0.00092 -0.00078 3.13808 D22 -0.00184 0.00004 0.00005 -0.00087 -0.00082 -0.00266 D23 -0.00963 0.00008 0.00028 -0.00039 -0.00011 -0.00974 D24 3.13685 -0.00003 0.00006 -0.00027 -0.00021 3.13664 D25 3.13106 0.00012 0.00038 -0.00044 -0.00006 3.13100 D26 -0.00563 0.00001 0.00015 -0.00032 -0.00017 -0.00580 D27 -0.00318 -0.00006 -0.00011 0.00082 0.00071 -0.00247 D28 -3.13521 -0.00012 -0.00028 0.00055 0.00027 -3.13494 D29 3.13351 0.00005 0.00012 0.00069 0.00081 3.13432 D30 0.00148 -0.00002 -0.00005 0.00042 0.00037 0.00186 D31 0.01874 -0.00020 -0.00051 -0.00136 -0.00188 0.01686 D32 -3.11527 -0.00012 -0.00039 -0.00075 -0.00114 -3.11641 D33 -3.13247 -0.00014 -0.00035 -0.00109 -0.00143 -3.13391 D34 0.01670 -0.00006 -0.00022 -0.00047 -0.00070 0.01600 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012189 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy=-1.772044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.208426 0.473128 3.151024 2 6 0 -0.424098 0.172728 2.280724 3 6 0 1.049097 0.034837 2.591497 4 6 0 1.931089 1.057108 2.243287 5 6 0 3.268688 0.946595 2.595002 6 6 0 3.749558 -0.161507 3.277366 7 6 0 2.860552 -1.174428 3.622525 8 6 0 1.514282 -1.076607 3.292277 9 1 0 0.823730 -1.858360 3.584797 10 1 0 3.224327 -2.041237 4.160919 11 1 0 4.796423 -0.232278 3.539153 12 35 0 4.477008 2.360562 2.126662 13 1 0 1.580041 1.933533 1.713809 14 6 0 -0.846479 -0.060445 0.849733 15 1 0 -1.917175 0.103947 0.741713 16 1 0 -0.293681 0.604434 0.179979 17 1 0 -0.591530 -1.082010 0.552219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209476 0.000000 3 C 2.366766 1.511919 0.000000 4 C 3.319876 2.516036 1.394345 0.000000 5 C 4.536285 3.786068 2.399562 1.387475 0.000000 6 C 5.000033 4.304000 2.793108 2.420985 1.387352 7 C 4.415126 3.795285 2.409711 2.783155 2.391886 8 C 3.136044 2.518213 1.393843 2.413887 2.767216 9 H 3.123084 2.717168 2.149798 3.394974 3.850362 10 H 5.195307 4.663452 3.391871 3.866461 3.373604 11 H 6.058585 5.385305 3.874512 3.398812 2.148287 12 Br 6.077489 5.369468 4.168409 2.862568 1.917988 13 H 3.460335 2.727343 2.158075 1.082453 2.145246 14 C 2.389905 1.510136 2.576050 3.302394 4.581997 15 H 2.538385 2.145359 3.496463 4.239384 5.571168 16 H 3.111448 2.148606 2.818318 3.067859 4.317394 17 H 3.090761 2.142459 2.845639 3.714720 4.815546 6 7 8 9 10 6 C 0.000000 7 C 1.391214 0.000000 8 C 2.415386 1.389632 0.000000 9 H 3.396218 2.148914 1.083313 0.000000 10 H 2.142410 1.083309 2.146929 2.475525 0.000000 11 H 1.081419 2.154575 3.397983 4.292844 2.475967 12 Br 2.866030 4.164935 4.685140 5.768180 5.008318 13 H 3.397162 3.865531 3.399534 4.295470 4.948821 14 C 5.198766 4.761451 3.545674 3.674598 5.608828 15 H 6.213844 5.723635 4.435536 4.409800 6.536652 16 H 5.150559 4.996465 3.972535 4.348190 5.934968 17 H 5.207571 4.620843 3.455777 3.435435 5.338876 11 12 13 14 15 11 H 0.000000 12 Br 2.969844 0.000000 13 H 4.285759 2.957232 0.000000 14 C 6.253387 5.985928 3.257388 0.000000 15 H 7.280873 6.920691 4.064834 1.088615 0.000000 16 H 6.155753 5.443623 2.762240 1.093719 1.789348 17 H 6.218830 6.326156 3.893393 1.094124 1.788780 16 17 16 H 0.000000 17 H 1.752533 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8807520 0.4647083 0.3984408 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0388429704 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.22D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.001493 0.004150 -0.000237 Rot= 1.000000 -0.000265 0.000095 0.000009 Ang= -0.03 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) = -2958.54174805 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000365407 -0.002600807 0.000586375 2 6 0.000688929 0.003177470 -0.001736438 3 6 -0.000639761 0.000475570 0.003249811 4 6 0.000325831 -0.001003170 -0.002083819 5 6 0.000038929 -0.000028445 0.000023879 6 6 -0.000002036 -0.000002480 0.000002746 7 6 -0.000016127 0.000019514 -0.000003090 8 6 -0.000030152 -0.000047359 -0.000008569 9 1 0.000013242 0.000009014 0.000002136 10 1 0.000001545 0.000001630 0.000002761 11 1 0.000002769 0.000008513 -0.000008840 12 35 -0.000001317 0.000004783 -0.000004059 13 1 -0.000008088 -0.000010756 0.000006397 14 6 -0.000040861 -0.000033636 -0.000025257 15 1 0.000010417 0.000015881 0.000008772 16 1 0.000002613 -0.000001114 -0.000013609 17 1 0.000019475 0.000015392 0.000000806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003249811 RMS 0.000857395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002253441 RMS 0.000391856 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.89D-06 DEPred=-1.77D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 9.2871D-01 4.0504D-02 Trust test= 1.06D+00 RLast= 1.35D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00116 0.01079 0.01698 0.01829 0.02059 Eigenvalues --- 0.02250 0.02375 0.02556 0.02643 0.02875 Eigenvalues --- 0.03101 0.05698 0.06022 0.11814 0.12511 Eigenvalues --- 0.12827 0.13702 0.14158 0.14354 0.15517 Eigenvalues --- 0.16733 0.17718 0.19086 0.20173 0.21279 Eigenvalues --- 0.21926 0.23051 0.25008 0.28879 0.31147 Eigenvalues --- 0.32685 0.34012 0.34701 0.35515 0.35714 Eigenvalues --- 0.35771 0.36101 0.36300 0.42135 0.43725 Eigenvalues --- 0.45995 0.47223 0.48615 0.892741000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.99446943D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88757 0.11243 Iteration 1 RMS(Cart)= 0.00053830 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28558 0.00001 0.00002 -0.00001 0.00001 2.28559 R2 2.85711 -0.00001 0.00003 -0.00006 -0.00004 2.85708 R3 2.85374 0.00003 -0.00007 0.00018 0.00011 2.85386 R4 2.63493 -0.00003 -0.00001 -0.00006 -0.00007 2.63486 R5 2.63398 0.00000 0.00001 0.00005 0.00006 2.63404 R6 2.62195 0.00003 0.00000 0.00007 0.00008 2.62202 R7 2.04554 -0.00001 -0.00001 -0.00001 -0.00002 2.04552 R8 2.62172 -0.00001 0.00003 -0.00009 -0.00006 2.62165 R9 3.62447 0.00000 0.00000 0.00002 0.00002 3.62450 R10 2.62901 0.00001 -0.00001 0.00003 0.00002 2.62903 R11 2.04359 -0.00000 -0.00001 0.00001 0.00000 2.04359 R12 2.62602 -0.00000 -0.00002 -0.00000 -0.00002 2.62600 R13 2.04716 0.00000 0.00001 -0.00001 0.00000 2.04716 R14 2.04717 -0.00001 -0.00001 -0.00004 -0.00004 2.04712 R15 2.05718 -0.00001 0.00003 -0.00007 -0.00004 2.05715 R16 2.06683 0.00001 0.00001 0.00003 0.00004 2.06687 R17 2.06759 -0.00001 -0.00001 -0.00002 -0.00004 2.06756 A1 2.10206 -0.00003 0.00014 -0.00020 -0.00007 2.10199 A2 2.13984 0.00002 -0.00006 0.00006 0.00000 2.13984 A3 2.04118 0.00002 -0.00008 0.00015 0.00006 2.04124 A4 2.09226 0.00003 -0.00011 0.00032 0.00021 2.09247 A5 2.09585 -0.00004 0.00010 -0.00032 -0.00022 2.09563 A6 2.09331 0.00005 -0.00001 0.00003 0.00003 2.09334 A7 2.08072 -0.00003 0.00001 -0.00002 -0.00001 2.08071 A8 2.10671 -0.00000 0.00004 -0.00011 -0.00007 2.10663 A9 2.09571 0.00003 -0.00005 0.00013 0.00008 2.09579 A10 2.12051 -0.00000 -0.00002 0.00003 0.00001 2.12053 A11 2.07914 -0.00001 0.00009 -0.00017 -0.00008 2.07906 A12 2.08353 0.00001 -0.00007 0.00014 0.00007 2.08360 A13 2.07381 0.00001 0.00000 -0.00003 -0.00002 2.07379 A14 2.10235 -0.00001 0.00005 -0.00011 -0.00006 2.10228 A15 2.10701 0.00001 -0.00005 0.00013 0.00008 2.10710 A16 2.10466 0.00001 0.00000 0.00004 0.00005 2.10470 A17 2.08438 -0.00001 -0.00006 0.00002 -0.00004 2.08434 A18 2.09411 -0.00000 0.00005 -0.00006 -0.00000 2.09411 A19 2.09318 -0.00004 0.00000 -0.00005 -0.00005 2.09313 A20 2.09260 0.00002 -0.00008 0.00013 0.00006 2.09266 A21 2.09738 0.00001 0.00007 -0.00009 -0.00001 2.09737 A22 1.92389 -0.00001 0.00004 -0.00013 -0.00009 1.92380 A23 1.92308 0.00001 -0.00005 -0.00001 -0.00006 1.92302 A24 1.91416 -0.00001 0.00019 -0.00014 0.00005 1.91422 A25 1.92255 -0.00000 -0.00016 0.00006 -0.00010 1.92246 A26 1.92111 0.00002 -0.00010 0.00042 0.00032 1.92143 A27 1.85803 -0.00001 0.00008 -0.00020 -0.00013 1.85791 D1 -1.78023 -0.00225 -0.00000 0.00000 -0.00000 -1.78023 D2 1.29765 -0.00143 -0.00030 0.00060 0.00030 1.29796 D3 1.34600 -0.00122 -0.00032 0.00036 0.00004 1.34604 D4 -1.85930 -0.00040 -0.00062 0.00096 0.00035 -1.85896 D5 0.02254 0.00053 -0.00049 -0.00058 -0.00107 0.02147 D6 2.14806 0.00053 -0.00069 -0.00060 -0.00129 2.14677 D7 -2.09534 0.00052 -0.00051 -0.00093 -0.00145 -2.09679 D8 -3.10333 -0.00052 -0.00017 -0.00095 -0.00112 -3.10445 D9 -0.97781 -0.00053 -0.00037 -0.00096 -0.00133 -0.97915 D10 1.06197 -0.00054 -0.00019 -0.00130 -0.00149 1.06048 D11 3.08520 0.00043 -0.00009 0.00022 0.00013 3.08533 D12 -0.04545 0.00049 -0.00025 0.00049 0.00023 -0.04522 D13 0.00723 -0.00038 0.00021 -0.00037 -0.00017 0.00706 D14 -3.12343 -0.00033 0.00004 -0.00010 -0.00006 -3.12349 D15 -3.09705 -0.00043 0.00003 -0.00003 -0.00000 -3.09705 D16 0.03625 -0.00049 0.00011 -0.00035 -0.00024 0.03601 D17 -0.01920 0.00039 -0.00027 0.00059 0.00031 -0.01889 D18 3.11409 0.00033 -0.00019 0.00026 0.00007 3.11417 D19 0.00735 0.00015 -0.00008 0.00006 -0.00001 0.00734 D20 -3.13339 0.00010 -0.00007 0.00007 -0.00000 -3.13339 D21 3.13808 0.00010 0.00009 -0.00021 -0.00012 3.13796 D22 -0.00266 0.00005 0.00009 -0.00020 -0.00011 -0.00277 D23 -0.00974 0.00008 0.00001 0.00004 0.00005 -0.00969 D24 3.13664 -0.00003 0.00002 -0.00003 -0.00001 3.13664 D25 3.13100 0.00013 0.00001 0.00003 0.00004 3.13104 D26 -0.00580 0.00002 0.00002 -0.00004 -0.00002 -0.00582 D27 -0.00247 -0.00008 -0.00008 0.00017 0.00009 -0.00238 D28 -3.13494 -0.00013 -0.00003 0.00006 0.00003 -3.13490 D29 3.13432 0.00003 -0.00009 0.00024 0.00015 3.13447 D30 0.00186 -0.00002 -0.00004 0.00013 0.00009 0.00195 D31 0.01686 -0.00016 0.00021 -0.00049 -0.00027 0.01659 D32 -3.11641 -0.00010 0.00013 -0.00016 -0.00004 -3.11645 D33 -3.13391 -0.00011 0.00016 -0.00038 -0.00022 -3.13412 D34 0.01600 -0.00005 0.00008 -0.00006 0.00002 0.01603 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002515 0.001800 NO RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-4.551369D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.208362 0.473310 3.151041 2 6 0 -0.424070 0.172840 2.280726 3 6 0 1.049117 0.035106 2.591515 4 6 0 1.931234 1.057211 2.243278 5 6 0 3.268853 0.946501 2.595009 6 6 0 3.749551 -0.161615 3.277406 7 6 0 2.860381 -1.174410 3.622552 8 6 0 1.514159 -1.076516 3.292172 9 1 0 0.823550 -1.858196 3.584671 10 1 0 3.224043 -2.041226 4.161012 11 1 0 4.796420 -0.232472 3.539159 12 35 0 4.477288 2.360348 2.126559 13 1 0 1.580224 1.933675 1.713863 14 6 0 -0.846551 -0.060620 0.849747 15 1 0 -1.917442 0.102616 0.742101 16 1 0 -0.294770 0.605157 0.180009 17 1 0 -0.590220 -1.081710 0.551866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209481 0.000000 3 C 2.366707 1.511899 0.000000 4 C 3.319946 2.516142 1.394309 0.000000 5 C 4.536358 3.786160 2.399559 1.387515 0.000000 6 C 5.000000 4.303992 2.793115 2.420999 1.387320 7 C 4.414971 3.795154 2.409698 2.783135 2.391852 8 C 3.135920 2.518063 1.393875 2.413901 2.767234 9 H 3.122919 2.716972 2.149845 3.394981 3.850358 10 H 5.195108 4.663292 3.391870 3.866442 3.373556 11 H 6.058562 5.385299 3.874520 3.398806 2.148221 12 Br 6.077590 5.369569 4.168368 2.862548 1.918000 13 H 3.460399 2.727466 2.157988 1.082441 2.145321 14 C 2.389966 1.510197 2.576136 3.302660 4.582225 15 H 2.538346 2.145334 3.496478 4.239940 5.571631 16 H 3.111120 2.148634 2.818928 3.068636 4.318351 17 H 3.091261 2.142535 2.845149 3.713972 4.814615 6 7 8 9 10 6 C 0.000000 7 C 1.391224 0.000000 8 C 2.415417 1.389621 0.000000 9 H 3.396215 2.148878 1.083291 0.000000 10 H 2.142394 1.083310 2.146918 2.475487 0.000000 11 H 1.081420 2.154635 3.398036 4.292871 2.476017 12 Br 2.866069 4.164961 4.685170 5.768189 5.008341 13 H 3.397189 3.865500 3.399511 4.295435 4.948790 14 C 5.198835 4.761336 3.545481 3.674279 5.608656 15 H 6.213888 5.723232 4.434985 4.408858 6.536045 16 H 5.151538 4.997293 3.973135 4.348617 5.935805 17 H 5.206607 4.619994 3.455099 3.435052 5.338091 11 12 13 14 15 11 H 0.000000 12 Br 2.969848 0.000000 13 H 4.285769 2.957253 0.000000 14 C 6.253446 5.986201 3.257783 0.000000 15 H 7.280917 6.921463 4.065805 1.088596 0.000000 16 H 6.156763 5.444474 2.762838 1.093741 1.789290 17 H 6.217798 6.325114 3.892764 1.094104 1.788948 16 17 16 H 0.000000 17 H 1.752452 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8808872 0.4646843 0.3984317 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0355263285 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.22D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000098 -0.000023 0.000000 Rot= 1.000000 0.000025 0.000001 0.000033 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) = -2958.54174810 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000368847 -0.002601722 0.000573523 2 6 0.000678773 0.003194327 -0.001750346 3 6 -0.000641268 0.000414671 0.003237734 4 6 0.000337369 -0.000999744 -0.002065852 5 6 0.000005219 -0.000000683 0.000001665 6 6 0.000001010 -0.000002155 0.000001210 7 6 -0.000004214 0.000003888 -0.000003902 8 6 -0.000007531 -0.000005383 0.000003642 9 1 0.000001802 0.000000713 0.000002090 10 1 0.000000824 -0.000000945 0.000000599 11 1 -0.000000304 0.000001433 -0.000001732 12 35 0.000000183 -0.000000975 -0.000000767 13 1 -0.000000210 -0.000001899 0.000000302 14 6 -0.000003419 -0.000010850 0.000002800 15 1 -0.000000190 0.000003132 0.000000183 16 1 0.000001060 0.000001844 -0.000001404 17 1 -0.000000257 0.000004349 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.003237734 RMS 0.000856459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002248647 RMS 0.000390883 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.75D-08 DEPred=-4.55D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.34D-03 DXMaxT set to 5.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00121 0.01082 0.01708 0.01827 0.02064 Eigenvalues --- 0.02253 0.02377 0.02564 0.02648 0.02895 Eigenvalues --- 0.03088 0.05655 0.05922 0.11806 0.12490 Eigenvalues --- 0.12804 0.13688 0.14083 0.14381 0.15449 Eigenvalues --- 0.16615 0.16980 0.19003 0.20124 0.21291 Eigenvalues --- 0.21760 0.23055 0.24351 0.29278 0.31039 Eigenvalues --- 0.32711 0.33819 0.34708 0.35582 0.35720 Eigenvalues --- 0.35769 0.36069 0.36325 0.42125 0.43618 Eigenvalues --- 0.46009 0.47227 0.48616 0.891631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.32788137D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93696 0.06448 -0.00145 Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000019 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28559 0.00001 -0.00000 0.00001 0.00001 2.28559 R2 2.85708 -0.00000 0.00000 -0.00002 -0.00001 2.85706 R3 2.85386 0.00000 -0.00001 0.00001 0.00000 2.85386 R4 2.63486 -0.00001 0.00000 -0.00002 -0.00001 2.63485 R5 2.63404 -0.00001 -0.00000 0.00002 0.00001 2.63405 R6 2.62202 0.00000 -0.00000 0.00002 0.00001 2.62203 R7 2.04552 -0.00000 0.00000 -0.00001 -0.00000 2.04551 R8 2.62165 0.00001 0.00000 -0.00001 -0.00001 2.62165 R9 3.62450 -0.00000 -0.00000 -0.00000 -0.00000 3.62449 R10 2.62903 0.00001 -0.00000 0.00000 0.00000 2.62903 R11 2.04359 -0.00000 0.00000 -0.00000 -0.00000 2.04359 R12 2.62600 -0.00000 0.00000 -0.00001 -0.00001 2.62600 R13 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04716 R14 2.04712 -0.00000 0.00000 -0.00001 -0.00001 2.04712 R15 2.05715 0.00000 0.00000 -0.00000 -0.00000 2.05715 R16 2.06687 0.00000 -0.00000 0.00001 0.00001 2.06688 R17 2.06756 -0.00000 0.00000 -0.00001 -0.00001 2.06755 A1 2.10199 -0.00001 0.00000 -0.00000 0.00000 2.10199 A2 2.13984 0.00002 0.00000 -0.00001 -0.00001 2.13983 A3 2.04124 0.00001 -0.00000 0.00002 0.00001 2.04126 A4 2.09247 0.00001 -0.00001 0.00005 0.00003 2.09251 A5 2.09563 -0.00001 0.00001 -0.00006 -0.00005 2.09558 A6 2.09334 0.00005 -0.00000 0.00001 0.00001 2.09335 A7 2.08071 -0.00002 0.00000 -0.00000 -0.00000 2.08071 A8 2.10663 0.00001 0.00000 -0.00001 -0.00001 2.10663 A9 2.09579 0.00001 -0.00000 0.00002 0.00001 2.09580 A10 2.12053 -0.00000 -0.00000 -0.00000 -0.00000 2.12052 A11 2.07906 0.00000 0.00000 -0.00001 -0.00000 2.07906 A12 2.08360 0.00000 -0.00000 0.00001 0.00000 2.08360 A13 2.07379 0.00001 0.00000 -0.00000 -0.00000 2.07379 A14 2.10228 -0.00001 0.00000 -0.00002 -0.00001 2.10227 A15 2.10710 -0.00000 -0.00000 0.00002 0.00002 2.10712 A16 2.10470 0.00000 -0.00000 0.00001 0.00001 2.10471 A17 2.08434 0.00000 0.00000 -0.00001 -0.00001 2.08433 A18 2.09411 -0.00000 -0.00000 -0.00000 -0.00000 2.09411 A19 2.09313 -0.00003 0.00000 -0.00002 -0.00002 2.09311 A20 2.09266 0.00001 -0.00000 0.00002 0.00002 2.09268 A21 2.09737 0.00001 -0.00000 -0.00000 -0.00000 2.09736 A22 1.92380 -0.00000 0.00001 -0.00001 -0.00000 1.92380 A23 1.92302 -0.00000 0.00000 -0.00001 -0.00001 1.92301 A24 1.91422 0.00000 -0.00001 0.00002 0.00001 1.91423 A25 1.92246 -0.00000 0.00001 -0.00002 -0.00001 1.92244 A26 1.92143 0.00000 -0.00002 0.00005 0.00003 1.92146 A27 1.85791 -0.00000 0.00001 -0.00002 -0.00001 1.85789 D1 -1.78023 -0.00225 0.00000 0.00000 -0.00000 -1.78024 D2 1.29796 -0.00143 -0.00002 -0.00002 -0.00004 1.29792 D3 1.34604 -0.00122 0.00000 -0.00000 -0.00000 1.34604 D4 -1.85896 -0.00040 -0.00001 -0.00003 -0.00004 -1.85900 D5 0.02147 0.00053 0.00007 0.00004 0.00012 0.02158 D6 2.14677 0.00053 0.00009 0.00000 0.00009 2.14686 D7 -2.09679 0.00053 0.00010 -0.00002 0.00007 -2.09671 D8 -3.10445 -0.00053 0.00007 0.00005 0.00012 -3.10433 D9 -0.97915 -0.00053 0.00009 0.00000 0.00009 -0.97906 D10 1.06048 -0.00053 0.00010 -0.00002 0.00008 1.06056 D11 3.08533 0.00043 -0.00001 -0.00001 -0.00002 3.08531 D12 -0.04522 0.00048 -0.00001 -0.00001 -0.00002 -0.04524 D13 0.00706 -0.00038 0.00001 0.00001 0.00002 0.00708 D14 -3.12349 -0.00033 0.00000 0.00002 0.00002 -3.12347 D15 -3.09705 -0.00043 -0.00000 0.00000 0.00000 -3.09705 D16 0.03601 -0.00048 0.00001 -0.00002 -0.00000 0.03601 D17 -0.01889 0.00038 -0.00002 -0.00002 -0.00003 -0.01892 D18 3.11417 0.00033 -0.00000 -0.00004 -0.00004 3.11413 D19 0.00734 0.00015 0.00000 0.00000 0.00001 0.00735 D20 -3.13339 0.00010 0.00000 0.00000 0.00000 -3.13339 D21 3.13796 0.00010 0.00001 -0.00000 0.00001 3.13797 D22 -0.00277 0.00005 0.00001 -0.00000 0.00000 -0.00277 D23 -0.00969 0.00008 -0.00000 -0.00002 -0.00002 -0.00971 D24 3.13664 -0.00003 0.00000 -0.00002 -0.00002 3.13662 D25 3.13104 0.00013 -0.00000 -0.00001 -0.00001 3.13103 D26 -0.00582 0.00002 0.00000 -0.00001 -0.00001 -0.00583 D27 -0.00238 -0.00008 -0.00000 0.00001 0.00000 -0.00237 D28 -3.13490 -0.00013 -0.00000 0.00001 0.00001 -3.13489 D29 3.13447 0.00002 -0.00001 0.00001 0.00000 3.13448 D30 0.00195 -0.00002 -0.00001 0.00001 0.00001 0.00195 D31 0.01659 -0.00015 0.00001 0.00001 0.00002 0.01661 D32 -3.11645 -0.00010 0.00000 0.00003 0.00003 -3.11642 D33 -3.13412 -0.00010 0.00001 0.00001 0.00002 -3.13411 D34 0.01603 -0.00005 -0.00000 0.00002 0.00002 0.01605 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-6.650242D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2095 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5119 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3939 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3873 -DE/DX = 0.0 ! ! R9 R(5,12) 1.918 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3912 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3896 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0941 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4352 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.604 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.9547 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.8899 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.0709 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9395 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2159 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.7012 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.0798 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4972 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1214 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3814 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8196 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.452 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7279 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5906 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4236 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9837 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9275 -DE/DX = 0.0 ! ! A20 A(3,8,9) 119.9004 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.1703 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2258 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.1808 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.6765 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1486 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.0899 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4503 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -101.9999 -DE/DX = -0.0022 ! ! D2 D(1,2,3,8) 74.3674 -DE/DX = -0.0014 ! ! D3 D(14,2,3,4) 77.1223 -DE/DX = -0.0012 ! ! D4 D(14,2,3,8) -106.5104 -DE/DX = -0.0004 ! ! D5 D(1,2,14,15) 1.2299 -DE/DX = 0.0005 ! ! D6 D(1,2,14,16) 123.0006 -DE/DX = 0.0005 ! ! D7 D(1,2,14,17) -120.1371 -DE/DX = 0.0005 ! ! D8 D(3,2,14,15) -177.8718 -DE/DX = -0.0005 ! ! D9 D(3,2,14,16) -56.101 -DE/DX = -0.0005 ! ! D10 D(3,2,14,17) 60.7612 -DE/DX = -0.0005 ! ! D11 D(2,3,4,5) 176.7765 -DE/DX = 0.0004 ! ! D12 D(2,3,4,13) -2.5909 -DE/DX = 0.0005 ! ! D13 D(8,3,4,5) 0.4043 -DE/DX = -0.0004 ! ! D14 D(8,3,4,13) -178.9631 -DE/DX = -0.0003 ! ! D15 D(2,3,8,7) -177.4478 -DE/DX = -0.0004 ! ! D16 D(2,3,8,9) 2.0631 -DE/DX = -0.0005 ! ! D17 D(4,3,8,7) -1.0824 -DE/DX = 0.0004 ! ! D18 D(4,3,8,9) 178.4286 -DE/DX = 0.0003 ! ! D19 D(3,4,5,6) 0.4205 -DE/DX = 0.0002 ! ! D20 D(3,4,5,12) -179.5302 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 179.7919 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) -0.1588 -DE/DX = 0.0001 ! ! D23 D(4,5,6,7) -0.5551 -DE/DX = 0.0001 ! ! D24 D(4,5,6,11) 179.716 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.3955 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.3334 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1361 -DE/DX = -0.0001 ! ! D28 D(5,6,7,10) -179.6166 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.5921 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.1115 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.9503 -DE/DX = -0.0002 ! ! D32 D(6,7,8,9) -178.5594 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.5721 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.9182 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01413444 RMS(Int)= 0.00899699 Iteration 2 RMS(Cart)= 0.00019117 RMS(Int)= 0.00899571 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00899571 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899571 Iteration 1 RMS(Cart)= 0.00811637 RMS(Int)= 0.00517650 Iteration 2 RMS(Cart)= 0.00466438 RMS(Int)= 0.00577392 Iteration 3 RMS(Cart)= 0.00268100 RMS(Int)= 0.00656019 Iteration 4 RMS(Cart)= 0.00154119 RMS(Int)= 0.00711182 Iteration 5 RMS(Cart)= 0.00088604 RMS(Int)= 0.00745418 Iteration 6 RMS(Cart)= 0.00050941 RMS(Int)= 0.00765816 Iteration 7 RMS(Cart)= 0.00029289 RMS(Int)= 0.00777759 Iteration 8 RMS(Cart)= 0.00016840 RMS(Int)= 0.00784694 Iteration 9 RMS(Cart)= 0.00009682 RMS(Int)= 0.00788703 Iteration 10 RMS(Cart)= 0.00005567 RMS(Int)= 0.00791015 Iteration 11 RMS(Cart)= 0.00003201 RMS(Int)= 0.00792347 Iteration 12 RMS(Cart)= 0.00001840 RMS(Int)= 0.00793113 Iteration 13 RMS(Cart)= 0.00001058 RMS(Int)= 0.00793554 Iteration 14 RMS(Cart)= 0.00000608 RMS(Int)= 0.00793808 Iteration 15 RMS(Cart)= 0.00000350 RMS(Int)= 0.00793953 Iteration 16 RMS(Cart)= 0.00000201 RMS(Int)= 0.00794037 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00794086 Iteration 18 RMS(Cart)= 0.00000067 RMS(Int)= 0.00794113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.183169 0.554239 3.133695 2 6 0 -0.419113 0.177939 2.274608 3 6 0 1.056187 0.030442 2.570544 4 6 0 1.936081 1.063983 2.250196 5 6 0 3.271750 0.954412 2.609570 6 6 0 3.752787 -0.160250 3.280301 7 6 0 2.864709 -1.178889 3.609458 8 6 0 1.520399 -1.082059 3.271028 9 1 0 0.830154 -1.867050 3.555405 10 1 0 3.227155 -2.048768 4.143791 11 1 0 4.797935 -0.229665 3.549223 12 35 0 4.476193 2.381392 2.171550 13 1 0 1.584635 1.948119 1.733975 14 6 0 -0.861076 -0.082430 0.854156 15 1 0 -1.926651 0.114422 0.749553 16 1 0 -0.292298 0.544228 0.161132 17 1 0 -0.642274 -1.120065 0.584503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209716 0.000000 3 C 2.367745 1.511901 0.000000 4 C 3.281788 2.516468 1.394648 0.000000 5 C 4.503459 3.786499 2.400825 1.387504 0.000000 6 C 4.989554 4.304712 2.794955 2.420803 1.386993 7 C 4.428928 3.795563 2.410929 2.782162 2.390906 8 C 3.163164 2.518363 1.394213 2.412548 2.766219 9 H 3.177097 2.717184 2.149772 3.393760 3.849239 10 H 5.219855 4.663404 3.392834 3.865462 3.372671 11 H 6.046551 5.385943 3.876358 3.398706 2.148075 12 Br 6.024334 5.369344 4.169245 2.862502 1.918025 13 H 3.400421 2.727789 2.157913 1.082448 2.144872 14 C 2.388596 1.510234 2.575776 3.329756 4.608336 15 H 2.535811 2.145343 3.495766 4.251387 5.584677 16 H 3.103205 2.148728 2.808496 3.098387 4.343447 17 H 3.097457 2.142678 2.855310 3.767295 4.870721 6 7 8 9 10 6 C 0.000000 7 C 1.390918 0.000000 8 C 2.415238 1.389634 0.000000 9 H 3.395679 2.148465 1.083291 0.000000 10 H 2.142056 1.083313 2.146918 2.474840 0.000000 11 H 1.081421 2.154535 3.397972 4.292361 2.475883 12 Br 2.865762 4.164140 4.684129 5.766968 5.007609 13 H 3.396650 3.864481 3.398329 4.294458 4.947746 14 C 5.213441 4.761868 3.537223 3.652652 5.603732 15 H 6.223837 5.727900 4.435263 4.404430 6.539263 16 H 5.156376 4.982647 3.949953 4.312221 5.913691 17 H 5.244533 4.631710 3.449059 3.398865 5.338866 11 12 13 14 15 11 H 0.000000 12 Br 2.969700 0.000000 13 H 4.285226 2.956401 0.000000 14 C 6.269726 6.024316 3.298290 0.000000 15 H 7.292229 6.939571 4.081747 1.088643 0.000000 16 H 6.163484 5.491398 2.822697 1.093843 1.789436 17 H 6.259253 6.401377 3.961586 1.094199 1.789085 16 17 16 H 0.000000 17 H 1.752598 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8723101 0.4651614 0.3991749 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0054278148 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.21D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.027764 0.055518 -0.009538 Rot= 0.999990 -0.003806 0.002408 -0.000320 Ang= -0.52 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) = -2958.54108269 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000100888 -0.004342949 0.001088550 2 6 0.000813623 0.008791059 -0.004618210 3 6 -0.000345794 -0.000317588 0.007320137 4 6 -0.000207011 -0.000963045 -0.003028663 5 6 -0.000166074 -0.000013713 -0.000217886 6 6 0.000112440 -0.000015050 0.000228611 7 6 -0.000046020 -0.000134195 0.000195052 8 6 0.000131307 -0.000527004 -0.001354472 9 1 0.000078817 -0.000202257 -0.000065084 10 1 -0.000023831 0.000010382 0.000045162 11 1 0.000003342 -0.000034791 -0.000043635 12 35 -0.000044602 -0.000023296 -0.000019952 13 1 -0.000051017 -0.000007817 -0.000037467 14 6 -0.000430105 -0.002159979 0.000479467 15 1 -0.000004521 -0.000114011 -0.000004106 16 1 0.000171044 0.000077435 0.000419254 17 1 -0.000092488 -0.000023179 -0.000386758 ------------------------------------------------------------------- Cartesian Forces: Max 0.008791059 RMS 0.001935896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003151219 RMS 0.000672431 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00121 0.01083 0.01708 0.01826 0.02063 Eigenvalues --- 0.02254 0.02377 0.02564 0.02648 0.02896 Eigenvalues --- 0.03091 0.05656 0.05922 0.11807 0.12491 Eigenvalues --- 0.12805 0.13682 0.14081 0.14381 0.15447 Eigenvalues --- 0.16610 0.16967 0.18996 0.20097 0.21286 Eigenvalues --- 0.21754 0.23051 0.24331 0.29259 0.31035 Eigenvalues --- 0.32682 0.33818 0.34704 0.35576 0.35715 Eigenvalues --- 0.35769 0.36068 0.36325 0.42120 0.43610 Eigenvalues --- 0.46001 0.47224 0.48614 0.891631000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.33723398D-04 EMin= 1.20947485D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04224390 RMS(Int)= 0.00072527 Iteration 2 RMS(Cart)= 0.00111986 RMS(Int)= 0.00012834 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00012834 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000389 Iteration 2 RMS(Cart)= 0.00000352 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000202 RMS(Int)= 0.00000493 Iteration 4 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000534 Iteration 5 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28603 -0.00064 0.00000 -0.00099 -0.00099 2.28504 R2 2.85708 0.00026 0.00000 0.00166 0.00166 2.85873 R3 2.85393 0.00001 0.00000 -0.00047 -0.00047 2.85345 R4 2.63550 -0.00045 0.00000 -0.00134 -0.00129 2.63421 R5 2.63468 -0.00005 0.00000 -0.00117 -0.00112 2.63356 R6 2.62200 -0.00007 0.00000 0.00017 0.00018 2.62218 R7 2.04553 0.00003 0.00000 -0.00003 -0.00003 2.04550 R8 2.62104 0.00035 0.00000 0.00077 0.00073 2.62176 R9 3.62454 -0.00004 0.00000 -0.00019 -0.00019 3.62435 R10 2.62845 0.00016 0.00000 0.00013 0.00008 2.62854 R11 2.04359 -0.00001 0.00000 -0.00010 -0.00010 2.04349 R12 2.62603 -0.00002 0.00000 0.00051 0.00051 2.62654 R13 2.04716 0.00001 0.00000 0.00010 0.00010 2.04727 R14 2.04712 0.00008 0.00000 0.00024 0.00024 2.04736 R15 2.05724 -0.00002 0.00000 0.00007 0.00007 2.05731 R16 2.06706 -0.00013 0.00000 0.00036 0.00036 2.06742 R17 2.06774 0.00010 0.00000 -0.00044 -0.00044 2.06730 A1 2.10325 -0.00077 0.00000 0.00158 0.00115 2.10441 A2 2.13736 0.00063 0.00000 0.00352 0.00309 2.14045 A3 2.04075 0.00029 0.00000 -0.00204 -0.00246 2.03828 A4 2.09252 -0.00111 0.00000 -0.00148 -0.00202 2.09050 A5 2.09565 0.00065 0.00000 0.00250 0.00197 2.09762 A6 2.09056 0.00059 0.00000 0.00397 0.00363 2.09420 A7 2.08211 -0.00033 0.00000 -0.00191 -0.00182 2.08028 A8 2.10599 0.00011 0.00000 -0.00003 -0.00008 2.10591 A9 2.09505 0.00022 0.00000 0.00193 0.00189 2.09694 A10 2.12067 0.00007 0.00000 0.00006 0.00006 2.12073 A11 2.07899 -0.00009 0.00000 0.00017 0.00018 2.07916 A12 2.08352 0.00002 0.00000 -0.00023 -0.00023 2.08329 A13 2.07323 0.00004 0.00000 0.00037 0.00030 2.07353 A14 2.10253 -0.00001 0.00000 -0.00035 -0.00033 2.10220 A15 2.10739 -0.00003 0.00000 0.00003 0.00006 2.10745 A16 2.10481 -0.00015 0.00000 0.00032 0.00030 2.10511 A17 2.08423 0.00010 0.00000 -0.00000 0.00000 2.08423 A18 2.09409 0.00006 0.00000 -0.00027 -0.00026 2.09383 A19 2.09446 -0.00018 0.00000 -0.00207 -0.00200 2.09246 A20 2.09204 0.00023 0.00000 0.00289 0.00285 2.09489 A21 2.09667 -0.00004 0.00000 -0.00084 -0.00088 2.09579 A22 1.92372 0.00008 0.00000 0.00099 0.00099 1.92471 A23 1.92300 -0.00078 0.00000 -0.00398 -0.00398 1.91901 A24 1.91427 0.00068 0.00000 0.00197 0.00197 1.91624 A25 1.92250 0.00025 0.00000 -0.00002 -0.00002 1.92248 A26 1.92146 -0.00022 0.00000 0.00129 0.00128 1.92275 A27 1.85789 -0.00000 0.00000 -0.00029 -0.00029 1.85760 D1 -1.67552 -0.00315 0.00000 0.00000 0.00001 -1.67551 D2 1.36458 -0.00156 0.00000 0.05684 0.05681 1.42139 D3 1.40269 -0.00050 0.00000 0.05305 0.05303 1.45572 D4 -1.84040 0.00108 0.00000 0.10989 0.10983 -1.73057 D5 -0.00294 0.00141 0.00000 0.01444 0.01447 0.01153 D6 2.12234 0.00125 0.00000 0.01244 0.01247 2.13481 D7 -2.12121 0.00120 0.00000 0.01092 0.01094 -2.11027 D8 -3.07980 -0.00124 0.00000 -0.03964 -0.03967 -3.11947 D9 -0.95452 -0.00140 0.00000 -0.04164 -0.04166 -0.99619 D10 1.08511 -0.00145 0.00000 -0.04316 -0.04319 1.04192 D11 3.06518 0.00083 0.00000 0.03585 0.03582 3.10099 D12 -0.06771 0.00090 0.00000 0.03774 0.03772 -0.02999 D13 0.02478 -0.00075 0.00000 -0.02074 -0.02078 0.00401 D14 -3.10810 -0.00069 0.00000 -0.01885 -0.01888 -3.12698 D15 -3.07694 -0.00065 0.00000 -0.03049 -0.03058 -3.10752 D16 0.05850 -0.00079 0.00000 -0.03430 -0.03438 0.02412 D17 -0.03673 0.00083 0.00000 0.02598 0.02602 -0.01072 D18 3.09871 0.00070 0.00000 0.02216 0.02221 3.12092 D19 0.00030 0.00022 0.00000 0.00432 0.00429 0.00460 D20 -3.13812 0.00017 0.00000 0.00207 0.00206 -3.13606 D21 3.13324 0.00016 0.00000 0.00243 0.00240 3.13564 D22 -0.00518 0.00010 0.00000 0.00018 0.00016 -0.00502 D23 -0.01335 0.00024 0.00000 0.00701 0.00701 -0.00635 D24 3.13777 -0.00003 0.00000 0.00107 0.00108 3.13885 D25 3.12506 0.00029 0.00000 0.00927 0.00925 3.13431 D26 -0.00699 0.00003 0.00000 0.00333 0.00332 -0.00367 D27 0.00128 -0.00016 0.00000 -0.00180 -0.00179 -0.00051 D28 -3.12892 -0.00028 0.00000 -0.00655 -0.00654 -3.13546 D29 3.13331 0.00011 0.00000 0.00415 0.00416 3.13747 D30 0.00311 -0.00002 0.00000 -0.00060 -0.00060 0.00252 D31 0.02369 -0.00039 0.00000 -0.01472 -0.01471 0.00898 D32 -3.11173 -0.00025 0.00000 -0.01091 -0.01092 -3.12265 D33 -3.12936 -0.00026 0.00000 -0.00994 -0.00993 -3.13929 D34 0.01840 -0.00013 0.00000 -0.00613 -0.00614 0.01226 Item Value Threshold Converged? Maximum Force 0.001640 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.119953 0.001800 NO RMS Displacement 0.042217 0.001200 NO Predicted change in Energy=-2.238495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.197430 0.613299 3.115479 2 6 0 -0.421413 0.223966 2.273839 3 6 0 1.048935 0.070748 2.594925 4 6 0 1.937479 1.096758 2.277236 5 6 0 3.275264 0.964128 2.620991 6 6 0 3.748781 -0.167940 3.268309 7 6 0 2.852804 -1.184512 3.582291 8 6 0 1.507193 -1.068367 3.254157 9 1 0 0.813721 -1.857688 3.518466 10 1 0 3.210794 -2.070429 4.092861 11 1 0 4.795437 -0.254376 3.525973 12 35 0 4.494479 2.380895 2.191195 13 1 0 1.590842 1.992114 1.777392 14 6 0 -0.849799 -0.117351 0.866701 15 1 0 -1.918615 0.051090 0.746348 16 1 0 -0.289550 0.488687 0.148544 17 1 0 -0.605519 -1.161022 0.647980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209190 0.000000 3 C 2.368859 1.512777 0.000000 4 C 3.280860 2.515184 1.393963 0.000000 5 C 4.513601 3.785998 2.399031 1.387597 0.000000 6 C 5.009859 4.305006 2.792774 2.421260 1.387377 7 C 4.455831 3.796887 2.409256 2.783017 2.391490 8 C 3.187823 2.520053 1.393618 2.413978 2.767311 9 H 3.211371 2.721752 2.151074 3.395914 3.850624 10 H 5.252629 4.665406 3.391473 3.866380 3.373291 11 H 6.069252 5.386295 3.874124 3.398946 2.148178 12 Br 6.031295 5.368907 4.167919 2.862631 1.917925 13 H 3.386159 2.724331 2.157237 1.082435 2.146088 14 C 2.389916 1.509983 2.574360 3.351506 4.611213 15 H 2.539481 2.145863 3.496280 4.278610 5.596812 16 H 3.105234 2.145774 2.819751 3.140182 4.364280 17 H 3.096309 2.143713 2.836384 3.770794 4.844535 6 7 8 9 10 6 C 0.000000 7 C 1.390963 0.000000 8 C 2.415716 1.389903 0.000000 9 H 3.395939 2.148278 1.083416 0.000000 10 H 2.142143 1.083368 2.147046 2.474095 0.000000 11 H 1.081366 2.154565 3.398385 4.292404 2.475986 12 Br 2.865798 4.164417 4.685208 5.768467 5.007839 13 H 3.397847 3.865380 3.399173 4.296072 4.948727 14 C 5.188180 4.714078 3.487089 3.581610 5.541754 15 H 6.207063 5.686451 4.390723 4.335173 6.481576 16 H 5.145115 4.946170 3.911206 4.251947 5.861665 17 H 5.178055 4.535497 3.356232 3.277083 5.220964 11 12 13 14 15 11 H 0.000000 12 Br 2.969319 0.000000 13 H 4.286454 2.958630 0.000000 14 C 6.241731 6.046224 3.352004 0.000000 15 H 7.273109 6.974478 4.140883 1.088680 0.000000 16 H 6.149493 5.535324 2.906771 1.094034 1.789612 17 H 6.186694 6.398177 4.005227 1.093966 1.789725 16 17 16 H 0.000000 17 H 1.752374 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8848219 0.4630895 0.3989139 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8905756360 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.16D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.013257 0.046397 -0.003202 Rot= 0.999996 -0.000756 0.001445 0.002517 Ang= -0.34 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 Symmetry not 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) = -2958.54130908 A.U. after 13 cycles NFock= 13 Conv=0.10D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000240064 -0.001509267 0.000509544 2 6 0.000471081 0.001911115 -0.001281527 3 6 -0.000634767 0.000205413 0.002247785 4 6 0.000356323 -0.000558556 -0.001311408 5 6 -0.000036877 0.000017704 -0.000009413 6 6 -0.000024915 0.000076368 -0.000059767 7 6 -0.000002158 -0.000110739 0.000119992 8 6 0.000157806 -0.000003829 -0.000135983 9 1 -0.000032657 -0.000007841 -0.000029513 10 1 -0.000019720 0.000022533 0.000001154 11 1 0.000016791 -0.000028332 0.000016905 12 35 -0.000006014 0.000009269 -0.000010157 13 1 0.000011890 0.000010985 0.000015055 14 6 0.000036364 0.000114513 -0.000127026 15 1 0.000018283 -0.000046726 0.000031272 16 1 -0.000059677 -0.000052467 0.000016008 17 1 -0.000011688 -0.000050142 0.000007079 ------------------------------------------------------------------- Cartesian Forces: Max 0.002247785 RMS 0.000558330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001349498 RMS 0.000237333 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-04 DEPred=-2.24D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-01 DXNew= 9.2871D-01 5.3112D-01 Trust test= 1.01D+00 RLast= 1.77D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.01075 0.01703 0.01822 0.02060 Eigenvalues --- 0.02251 0.02374 0.02563 0.02642 0.02888 Eigenvalues --- 0.03093 0.05657 0.05942 0.11813 0.12489 Eigenvalues --- 0.12805 0.13708 0.14094 0.14371 0.15461 Eigenvalues --- 0.16620 0.16996 0.18995 0.20153 0.21293 Eigenvalues --- 0.21779 0.23055 0.24348 0.29255 0.31055 Eigenvalues --- 0.32713 0.33812 0.34709 0.35582 0.35721 Eigenvalues --- 0.35769 0.36069 0.36325 0.42147 0.43622 Eigenvalues --- 0.46010 0.47233 0.48618 0.891691000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.31149392D-07 EMin= 1.20985088D-03 Quartic linear search produced a step of 0.04310. Iteration 1 RMS(Cart)= 0.00238967 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000460 RMS(Int)= 0.00000583 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000583 Iteration 1 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28504 0.00002 -0.00004 0.00011 0.00006 2.28510 R2 2.85873 0.00001 0.00007 -0.00017 -0.00009 2.85864 R3 2.85345 0.00008 -0.00002 0.00029 0.00027 2.85372 R4 2.63421 0.00010 -0.00006 0.00027 0.00021 2.63442 R5 2.63356 0.00001 -0.00005 0.00009 0.00005 2.63360 R6 2.62218 -0.00005 0.00001 -0.00008 -0.00007 2.62211 R7 2.04550 -0.00000 -0.00000 -0.00001 -0.00001 2.04549 R8 2.62176 0.00002 0.00003 -0.00002 0.00000 2.62177 R9 3.62435 0.00001 -0.00001 0.00001 0.00001 3.62436 R10 2.62854 0.00006 0.00000 0.00015 0.00015 2.62869 R11 2.04349 0.00002 -0.00000 0.00007 0.00006 2.04355 R12 2.62654 -0.00001 0.00002 -0.00007 -0.00005 2.62649 R13 2.04727 -0.00002 0.00000 -0.00008 -0.00007 2.04720 R14 2.04736 0.00002 0.00001 0.00006 0.00007 2.04743 R15 2.05731 -0.00003 0.00000 -0.00007 -0.00007 2.05724 R16 2.06742 -0.00007 0.00002 -0.00022 -0.00020 2.06723 R17 2.06730 0.00004 -0.00002 0.00011 0.00009 2.06739 A1 2.10441 -0.00009 0.00005 -0.00023 -0.00020 2.10421 A2 2.14045 0.00002 0.00013 -0.00016 -0.00004 2.14040 A3 2.03828 0.00008 -0.00011 0.00038 0.00026 2.03854 A4 2.09050 0.00004 -0.00009 0.00048 0.00037 2.09088 A5 2.09762 0.00002 0.00009 -0.00011 -0.00005 2.09757 A6 2.09420 -0.00004 0.00016 -0.00034 -0.00020 2.09400 A7 2.08028 0.00001 -0.00008 0.00012 0.00005 2.08033 A8 2.10591 0.00001 -0.00000 0.00007 0.00006 2.10598 A9 2.09694 -0.00002 0.00008 -0.00020 -0.00012 2.09682 A10 2.12073 0.00000 0.00000 0.00000 0.00000 2.12073 A11 2.07916 -0.00003 0.00001 -0.00010 -0.00010 2.07907 A12 2.08329 0.00002 -0.00001 0.00010 0.00009 2.08338 A13 2.07353 0.00003 0.00001 0.00010 0.00011 2.07364 A14 2.10220 0.00002 -0.00001 0.00016 0.00015 2.10235 A15 2.10745 -0.00004 0.00000 -0.00027 -0.00026 2.10719 A16 2.10511 -0.00005 0.00001 -0.00025 -0.00023 2.10488 A17 2.08423 0.00004 0.00000 0.00019 0.00019 2.08442 A18 2.09383 0.00002 -0.00001 0.00006 0.00005 2.09388 A19 2.09246 0.00006 -0.00009 0.00037 0.00029 2.09275 A20 2.09489 -0.00006 0.00012 -0.00049 -0.00037 2.09452 A21 2.09579 0.00000 -0.00004 0.00011 0.00007 2.09586 A22 1.92471 -0.00004 0.00004 -0.00053 -0.00049 1.92422 A23 1.91901 0.00008 -0.00017 0.00078 0.00060 1.91962 A24 1.91624 -0.00003 0.00008 -0.00022 -0.00013 1.91611 A25 1.92248 0.00000 -0.00000 0.00003 0.00003 1.92250 A26 1.92275 -0.00002 0.00006 -0.00031 -0.00026 1.92249 A27 1.85760 -0.00000 -0.00001 0.00029 0.00028 1.85788 D1 -1.67551 -0.00135 0.00000 0.00000 0.00000 -1.67551 D2 1.42139 -0.00082 0.00245 0.00097 0.00342 1.42480 D3 1.45572 -0.00070 0.00229 -0.00033 0.00195 1.45767 D4 -1.73057 -0.00017 0.00473 0.00064 0.00537 -1.72520 D5 0.01153 0.00029 0.00062 -0.00376 -0.00314 0.00839 D6 2.13481 0.00033 0.00054 -0.00356 -0.00303 2.13179 D7 -2.11027 0.00035 0.00047 -0.00288 -0.00241 -2.11268 D8 -3.11947 -0.00037 -0.00171 -0.00342 -0.00513 -3.12460 D9 -0.99619 -0.00034 -0.00180 -0.00322 -0.00502 -1.00121 D10 1.04192 -0.00031 -0.00186 -0.00254 -0.00440 1.03751 D11 3.10099 0.00026 0.00154 0.00001 0.00155 3.10254 D12 -0.02999 0.00031 0.00163 0.00066 0.00228 -0.02771 D13 0.00401 -0.00026 -0.00090 -0.00097 -0.00186 0.00214 D14 -3.12698 -0.00022 -0.00081 -0.00032 -0.00113 -3.12812 D15 -3.10752 -0.00025 -0.00132 0.00058 -0.00074 -3.10826 D16 0.02412 -0.00030 -0.00148 -0.00010 -0.00158 0.02253 D17 -0.01072 0.00028 0.00112 0.00157 0.00270 -0.00802 D18 3.12092 0.00023 0.00096 0.00090 0.00186 3.12278 D19 0.00460 0.00009 0.00019 0.00005 0.00023 0.00483 D20 -3.13606 0.00007 0.00009 0.00004 0.00013 -3.13594 D21 3.13564 0.00005 0.00010 -0.00060 -0.00049 3.13515 D22 -0.00502 0.00002 0.00001 -0.00061 -0.00060 -0.00562 D23 -0.00635 0.00006 0.00030 0.00026 0.00056 -0.00578 D24 3.13885 -0.00001 0.00005 0.00042 0.00047 3.13932 D25 3.13431 0.00008 0.00040 0.00027 0.00067 3.13498 D26 -0.00367 0.00002 0.00014 0.00043 0.00057 -0.00310 D27 -0.00051 -0.00004 -0.00008 0.00035 0.00028 -0.00023 D28 -3.13546 -0.00008 -0.00028 0.00006 -0.00023 -3.13568 D29 3.13747 0.00003 0.00018 0.00019 0.00037 3.13784 D30 0.00252 -0.00002 -0.00003 -0.00010 -0.00013 0.00239 D31 0.00898 -0.00013 -0.00063 -0.00127 -0.00190 0.00708 D32 -3.12265 -0.00008 -0.00047 -0.00059 -0.00106 -3.12371 D33 -3.13929 -0.00009 -0.00043 -0.00097 -0.00140 -3.14069 D34 0.01226 -0.00004 -0.00026 -0.00029 -0.00055 0.01171 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.011096 0.001800 NO RMS Displacement 0.002390 0.001200 NO Predicted change in Energy=-8.675177D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.197757 0.616263 3.114535 2 6 0 -0.421354 0.226034 2.273617 3 6 0 1.048680 0.072819 2.595899 4 6 0 1.938116 1.098191 2.278152 5 6 0 3.275848 0.964387 2.621503 6 6 0 3.748655 -0.168310 3.268244 7 6 0 2.852161 -1.184752 3.581521 8 6 0 1.506789 -1.067716 3.252828 9 1 0 0.812845 -1.857197 3.515580 10 1 0 3.209547 -2.071246 4.091430 11 1 0 4.795236 -0.255619 3.526066 12 35 0 4.495950 2.380403 2.191736 13 1 0 1.592084 1.994255 1.779173 14 6 0 -0.849601 -0.118840 0.867151 15 1 0 -1.919201 0.045219 0.748036 16 1 0 -0.292763 0.488156 0.147312 17 1 0 -0.601832 -1.162046 0.649905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209224 0.000000 3 C 2.368711 1.512727 0.000000 4 C 3.281081 2.515508 1.394076 0.000000 5 C 4.514134 3.786224 2.399130 1.387559 0.000000 6 C 5.010606 4.305086 2.792858 2.421231 1.387380 7 C 4.456856 3.796950 2.409455 2.783177 2.391640 8 C 3.188962 2.519995 1.393642 2.413958 2.767234 9 H 3.212687 2.721317 2.150904 3.395847 3.850596 10 H 5.253700 4.665338 3.391603 3.866503 3.373448 11 H 6.070049 5.386411 3.874243 3.399003 2.148299 12 Br 6.031752 5.369160 4.167968 2.862524 1.917928 13 H 3.386040 2.724888 2.157371 1.082427 2.145975 14 C 2.390046 1.510126 2.574641 3.353126 4.611990 15 H 2.539073 2.145609 3.496238 4.281227 5.598507 16 H 3.104808 2.146256 2.822685 3.144748 4.368455 17 H 3.097080 2.143777 2.834780 3.769774 4.842036 6 7 8 9 10 6 C 0.000000 7 C 1.391043 0.000000 8 C 2.415602 1.389878 0.000000 9 H 3.395952 2.148334 1.083455 0.000000 10 H 2.142298 1.083330 2.147024 2.474187 0.000000 11 H 1.081400 2.154508 3.398241 4.292388 2.475994 12 Br 2.865877 4.164597 4.685138 5.768454 5.008078 13 H 3.397767 3.865532 3.399206 4.296045 4.948840 14 C 5.187644 4.712431 3.484881 3.577679 5.539364 15 H 6.206580 5.683956 4.387484 4.329268 6.477790 16 H 5.148225 4.948025 3.911950 4.250679 5.862831 17 H 5.173968 4.530447 3.351177 3.270571 5.215108 11 12 13 14 15 11 H 0.000000 12 Br 2.969615 0.000000 13 H 4.286461 2.958336 0.000000 14 C 6.241211 6.047780 3.355410 0.000000 15 H 7.272662 6.977930 4.146216 1.088645 0.000000 16 H 6.152796 5.540039 2.912722 1.093929 1.789515 17 H 6.182414 6.396371 4.006339 1.094013 1.789575 16 17 16 H 0.000000 17 H 1.752510 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8854190 0.4629527 0.3988661 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8676583598 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.16D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.001028 0.001835 -0.000297 Rot= 1.000000 0.000030 0.000074 0.000179 Ang= 0.02 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) = -2958.54130998 A.U. after 9 cycles NFock= 9 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000225797 -0.001438306 0.000424577 2 6 0.000420919 0.001765511 -0.001146826 3 6 -0.000416974 0.000191413 0.001912200 4 6 0.000232687 -0.000541285 -0.001178929 5 6 -0.000017117 -0.000010073 0.000001815 6 6 -0.000003833 0.000009670 -0.000004169 7 6 0.000012474 -0.000011313 0.000012421 8 6 0.000013935 0.000020904 -0.000010561 9 1 -0.000004202 -0.000002605 -0.000004549 10 1 -0.000003099 0.000005134 -0.000001953 11 1 0.000001281 -0.000005813 0.000001001 12 35 0.000000845 0.000003578 -0.000002691 13 1 -0.000002049 0.000004441 0.000002470 14 6 -0.000004343 0.000034456 -0.000010988 15 1 -0.000002369 -0.000006591 0.000001187 16 1 -0.000004726 -0.000012466 0.000002713 17 1 0.000002369 -0.000006654 0.000002281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001912200 RMS 0.000495408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001267367 RMS 0.000220381 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -9.05D-07 DEPred=-8.68D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.33D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00122 0.01090 0.01686 0.01829 0.02056 Eigenvalues --- 0.02255 0.02365 0.02551 0.02633 0.02885 Eigenvalues --- 0.03094 0.05653 0.05883 0.11800 0.12489 Eigenvalues --- 0.12804 0.13691 0.14083 0.14304 0.15395 Eigenvalues --- 0.16617 0.16993 0.18906 0.20132 0.21295 Eigenvalues --- 0.21614 0.23058 0.24302 0.29064 0.30953 Eigenvalues --- 0.32730 0.33725 0.34707 0.35580 0.35739 Eigenvalues --- 0.35767 0.36068 0.36325 0.42123 0.43554 Eigenvalues --- 0.46045 0.47226 0.48664 0.892621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.49357778D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.00015 -0.00015 Iteration 1 RMS(Cart)= 0.00013787 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000011 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28510 -0.00002 0.00000 -0.00002 -0.00002 2.28508 R2 2.85864 0.00001 -0.00000 0.00001 0.00001 2.85865 R3 2.85372 0.00001 0.00000 0.00001 0.00001 2.85373 R4 2.63442 0.00001 0.00000 0.00004 0.00004 2.63446 R5 2.63360 -0.00001 0.00000 -0.00003 -0.00003 2.63357 R6 2.62211 -0.00001 -0.00000 -0.00003 -0.00003 2.62207 R7 2.04549 0.00000 -0.00000 0.00001 0.00001 2.04550 R8 2.62177 0.00000 0.00000 -0.00000 -0.00000 2.62176 R9 3.62436 0.00000 0.00000 0.00003 0.00003 3.62439 R10 2.62869 -0.00000 0.00000 -0.00001 -0.00001 2.62868 R11 2.04355 0.00000 0.00000 0.00001 0.00001 2.04356 R12 2.62649 0.00001 -0.00000 0.00002 0.00002 2.62651 R13 2.04720 -0.00001 -0.00000 -0.00002 -0.00002 2.04718 R14 2.04743 0.00000 0.00000 0.00002 0.00002 2.04745 R15 2.05724 0.00000 -0.00000 -0.00000 -0.00000 2.05724 R16 2.06723 -0.00001 -0.00000 -0.00004 -0.00004 2.06719 R17 2.06739 0.00001 0.00000 0.00003 0.00003 2.06742 A1 2.10421 -0.00002 -0.00000 -0.00007 -0.00007 2.10414 A2 2.14040 0.00000 -0.00000 -0.00001 -0.00001 2.14039 A3 2.03854 0.00002 0.00000 0.00009 0.00009 2.03863 A4 2.09088 0.00001 0.00000 0.00003 0.00003 2.09091 A5 2.09757 0.00001 -0.00000 0.00003 0.00003 2.09760 A6 2.09400 0.00000 -0.00000 -0.00006 -0.00006 2.09394 A7 2.08033 -0.00000 0.00000 0.00002 0.00002 2.08035 A8 2.10598 0.00000 0.00000 -0.00001 -0.00001 2.10596 A9 2.09682 0.00000 -0.00000 -0.00000 -0.00000 2.09682 A10 2.12073 0.00000 0.00000 0.00002 0.00002 2.12076 A11 2.07907 -0.00001 -0.00000 -0.00003 -0.00003 2.07903 A12 2.08338 0.00000 0.00000 0.00001 0.00001 2.08339 A13 2.07364 0.00000 0.00000 -0.00001 -0.00001 2.07363 A14 2.10235 0.00000 0.00000 0.00004 0.00004 2.10239 A15 2.10719 -0.00001 -0.00000 -0.00003 -0.00003 2.10715 A16 2.10488 -0.00001 -0.00000 -0.00003 -0.00003 2.10484 A17 2.08442 0.00000 0.00000 0.00003 0.00003 2.08445 A18 2.09388 0.00000 0.00000 0.00000 0.00000 2.09388 A19 2.09275 0.00000 0.00000 0.00006 0.00006 2.09281 A20 2.09452 -0.00001 -0.00000 -0.00005 -0.00005 2.09447 A21 2.09586 0.00000 0.00000 -0.00001 -0.00001 2.09585 A22 1.92422 0.00000 -0.00000 0.00000 0.00000 1.92422 A23 1.91962 0.00001 0.00000 0.00012 0.00012 1.91974 A24 1.91611 -0.00001 -0.00000 -0.00012 -0.00012 1.91599 A25 1.92250 0.00000 0.00000 0.00009 0.00009 1.92260 A26 1.92249 -0.00000 -0.00000 -0.00007 -0.00007 1.92242 A27 1.85788 -0.00000 0.00000 -0.00003 -0.00003 1.85785 D1 -1.67551 -0.00127 0.00000 0.00000 -0.00000 -1.67551 D2 1.42480 -0.00081 0.00000 0.00008 0.00009 1.42489 D3 1.45767 -0.00069 0.00000 0.00007 0.00007 1.45774 D4 -1.72520 -0.00022 0.00000 0.00016 0.00016 -1.72504 D5 0.00839 0.00029 -0.00000 0.00007 0.00007 0.00846 D6 2.13179 0.00030 -0.00000 0.00026 0.00026 2.13205 D7 -2.11268 0.00030 -0.00000 0.00022 0.00022 -2.11246 D8 -3.12460 -0.00030 -0.00000 -0.00001 -0.00001 -3.12461 D9 -1.00121 -0.00029 -0.00000 0.00019 0.00019 -1.00102 D10 1.03751 -0.00030 -0.00000 0.00015 0.00015 1.03766 D11 3.10254 0.00024 0.00000 -0.00001 -0.00001 3.10253 D12 -0.02771 0.00027 0.00000 0.00011 0.00011 -0.02760 D13 0.00214 -0.00022 -0.00000 -0.00010 -0.00010 0.00204 D14 -3.12812 -0.00019 -0.00000 0.00002 0.00002 -3.12809 D15 -3.10826 -0.00024 -0.00000 0.00006 0.00006 -3.10820 D16 0.02253 -0.00027 -0.00000 0.00007 0.00007 0.02261 D17 -0.00802 0.00022 0.00000 0.00015 0.00015 -0.00787 D18 3.12278 0.00019 0.00000 0.00016 0.00016 3.12294 D19 0.00483 0.00009 0.00000 0.00000 0.00000 0.00483 D20 -3.13594 0.00006 0.00000 -0.00000 -0.00000 -3.13594 D21 3.13515 0.00005 -0.00000 -0.00012 -0.00012 3.13503 D22 -0.00562 0.00003 -0.00000 -0.00012 -0.00012 -0.00574 D23 -0.00578 0.00004 0.00000 0.00004 0.00004 -0.00574 D24 3.13932 -0.00001 0.00000 0.00000 0.00000 3.13932 D25 3.13498 0.00007 0.00000 0.00005 0.00005 3.13503 D26 -0.00310 0.00001 0.00000 0.00001 0.00001 -0.00309 D27 -0.00023 -0.00004 0.00000 0.00001 0.00001 -0.00023 D28 -3.13568 -0.00007 -0.00000 -0.00003 -0.00003 -3.13571 D29 3.13784 0.00002 0.00000 0.00005 0.00005 3.13789 D30 0.00239 -0.00001 -0.00000 0.00001 0.00001 0.00240 D31 0.00708 -0.00009 -0.00000 -0.00010 -0.00010 0.00698 D32 -3.12371 -0.00006 -0.00000 -0.00012 -0.00012 -3.12383 D33 -3.14069 -0.00006 -0.00000 -0.00006 -0.00006 -3.14075 D34 0.01171 -0.00003 -0.00000 -0.00008 -0.00008 0.01163 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-1.361837D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2092 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5127 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3941 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3876 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3874 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.391 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3899 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0939 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5623 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.6362 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.7997 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.7984 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.1821 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9772 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1943 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.6635 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.139 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5091 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1218 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3691 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8109 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4558 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7329 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.6006 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4282 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9703 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9058 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.0072 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.0841 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2497 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.986 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.7848 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1514 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1506 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4487 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -95.9998 -DE/DX = -0.0013 ! ! D2 D(1,2,3,8) 81.6352 -DE/DX = -0.0008 ! ! D3 D(14,2,3,4) 83.5182 -DE/DX = -0.0007 ! ! D4 D(14,2,3,8) -98.8467 -DE/DX = -0.0002 ! ! D5 D(1,2,14,15) 0.4809 -DE/DX = 0.0003 ! ! D6 D(1,2,14,16) 122.1424 -DE/DX = 0.0003 ! ! D7 D(1,2,14,17) -121.0477 -DE/DX = 0.0003 ! ! D8 D(3,2,14,15) -179.0264 -DE/DX = -0.0003 ! ! D9 D(3,2,14,16) -57.3648 -DE/DX = -0.0003 ! ! D10 D(3,2,14,17) 59.4451 -DE/DX = -0.0003 ! ! D11 D(2,3,4,5) 177.7626 -DE/DX = 0.0002 ! ! D12 D(2,3,4,13) -1.5879 -DE/DX = 0.0003 ! ! D13 D(8,3,4,5) 0.1227 -DE/DX = -0.0002 ! ! D14 D(8,3,4,13) -179.2278 -DE/DX = -0.0002 ! ! D15 D(2,3,8,7) -178.0903 -DE/DX = -0.0002 ! ! D16 D(2,3,8,9) 1.2911 -DE/DX = -0.0003 ! ! D17 D(4,3,8,7) -0.4594 -DE/DX = 0.0002 ! ! D18 D(4,3,8,9) 178.9219 -DE/DX = 0.0002 ! ! D19 D(3,4,5,6) 0.2767 -DE/DX = 0.0001 ! ! D20 D(3,4,5,12) -179.6759 -DE/DX = 0.0001 ! ! D21 D(13,4,5,6) 179.6307 -DE/DX = 0.0001 ! ! D22 D(13,4,5,12) -0.322 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3313 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.87 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.6213 -DE/DX = 0.0001 ! ! D26 D(12,5,6,11) -0.1775 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0133 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.6614 -DE/DX = -0.0001 ! ! D29 D(11,6,7,8) 179.7849 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.1367 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.4055 -DE/DX = -0.0001 ! ! D32 D(6,7,8,9) -178.9754 -DE/DX = -0.0001 ! ! D33 D(10,7,8,3) -179.9482 -DE/DX = -0.0001 ! ! D34 D(10,7,8,9) 0.6709 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01413363 RMS(Int)= 0.00899666 Iteration 2 RMS(Cart)= 0.00019240 RMS(Int)= 0.00899540 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00899540 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899540 Iteration 1 RMS(Cart)= 0.00811516 RMS(Int)= 0.00517657 Iteration 2 RMS(Cart)= 0.00466362 RMS(Int)= 0.00577405 Iteration 3 RMS(Cart)= 0.00268074 RMS(Int)= 0.00656040 Iteration 4 RMS(Cart)= 0.00154121 RMS(Int)= 0.00711213 Iteration 5 RMS(Cart)= 0.00088616 RMS(Int)= 0.00745461 Iteration 6 RMS(Cart)= 0.00050956 RMS(Int)= 0.00765868 Iteration 7 RMS(Cart)= 0.00029302 RMS(Int)= 0.00777820 Iteration 8 RMS(Cart)= 0.00016850 RMS(Int)= 0.00784760 Iteration 9 RMS(Cart)= 0.00009690 RMS(Int)= 0.00788773 Iteration 10 RMS(Cart)= 0.00005572 RMS(Int)= 0.00791088 Iteration 11 RMS(Cart)= 0.00003205 RMS(Int)= 0.00792421 Iteration 12 RMS(Cart)= 0.00001843 RMS(Int)= 0.00793189 Iteration 13 RMS(Cart)= 0.00001060 RMS(Int)= 0.00793631 Iteration 14 RMS(Cart)= 0.00000609 RMS(Int)= 0.00793885 Iteration 15 RMS(Cart)= 0.00000350 RMS(Int)= 0.00794031 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00794115 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00794163 Iteration 18 RMS(Cart)= 0.00000067 RMS(Int)= 0.00794191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.170025 0.694378 3.090907 2 6 0 -0.416013 0.230844 2.266680 3 6 0 1.056203 0.068470 2.574258 4 6 0 1.943033 1.104812 2.284816 5 6 0 3.278774 0.972245 2.636193 6 6 0 3.751929 -0.166622 3.271226 7 6 0 2.856695 -1.188768 3.568091 8 6 0 1.513306 -1.072909 3.230907 9 1 0 0.819775 -1.865590 3.485020 10 1 0 3.212949 -2.078096 4.073823 11 1 0 4.796756 -0.252481 3.536563 12 35 0 4.494877 2.400811 2.237566 13 1 0 1.596386 2.008001 1.799262 14 6 0 -0.865035 -0.140265 0.873386 15 1 0 -1.929363 0.056215 0.755727 16 1 0 -0.292914 0.426229 0.132712 17 1 0 -0.653929 -1.197273 0.685554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209441 0.000000 3 C 2.369552 1.512742 0.000000 4 C 3.241815 2.515799 1.394363 0.000000 5 C 4.480601 3.786511 2.400098 1.387532 0.000000 6 C 4.999947 4.305675 2.794275 2.421085 1.387141 7 C 4.470840 3.797313 2.410419 2.782459 2.390933 8 C 3.216079 2.520273 1.393871 2.412928 2.766446 9 H 3.266200 2.721500 2.150808 3.394921 3.849740 10 H 5.278559 4.665440 3.392343 3.865764 3.372787 11 H 6.057856 5.386944 3.875665 3.398948 2.148229 12 Br 5.977560 5.369027 4.168652 2.862474 1.917971 13 H 3.323700 2.725163 2.157359 1.082441 2.145617 14 C 2.388942 1.510169 2.574430 3.380473 4.638569 15 H 2.537107 2.145624 3.495828 4.293381 5.612483 16 H 3.097119 2.146427 2.812340 3.176710 4.395737 17 H 3.103291 2.143847 2.844970 3.821183 4.896728 6 7 8 9 10 6 C 0.000000 7 C 1.390812 0.000000 8 C 2.415454 1.389896 0.000000 9 H 3.395546 2.148030 1.083467 0.000000 10 H 2.142053 1.083321 2.147020 2.473687 0.000000 11 H 1.081405 2.154406 3.398172 4.291987 2.475876 12 Br 2.865683 4.164015 4.684360 5.767556 5.007573 13 H 3.397356 3.864773 3.398311 4.295302 4.948039 14 C 5.202566 4.712968 3.476238 3.554710 5.534251 15 H 6.217273 5.689088 4.387871 4.324366 6.481390 16 H 5.153882 4.932553 3.886986 4.210521 5.839098 17 H 5.211480 4.542419 3.345323 3.233491 5.216220 11 12 13 14 15 11 H 0.000000 12 Br 2.969593 0.000000 13 H 4.286066 2.957645 0.000000 14 C 6.257873 6.086601 3.395716 0.000000 15 H 7.284849 6.997417 4.162853 1.088689 0.000000 16 H 6.160486 5.590379 2.974701 1.094000 1.789699 17 H 6.223411 6.470328 4.071614 1.094126 1.789662 16 17 16 H 0.000000 17 H 1.752634 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8784353 0.4635928 0.3993671 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8559260003 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.15D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.030794 0.054496 -0.012393 Rot= 0.999989 -0.003766 0.002657 -0.000350 Ang= -0.53 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) = -2958.54089602 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000114998 -0.003086488 0.001026681 2 6 0.000944416 0.007168903 -0.004326688 3 6 -0.000520288 -0.000477240 0.005919526 4 6 -0.000176886 -0.000473130 -0.002022666 5 6 -0.000171197 -0.000028077 -0.000243156 6 6 0.000061041 -0.000020549 0.000224488 7 6 -0.000018444 -0.000127315 0.000197542 8 6 0.000250716 -0.000499933 -0.001364775 9 1 0.000068068 -0.000172898 -0.000092885 10 1 -0.000012386 0.000013759 0.000045330 11 1 0.000005574 -0.000033808 -0.000045611 12 35 -0.000037339 -0.000026247 -0.000017559 13 1 -0.000060043 -0.000028051 -0.000003299 14 6 -0.000478174 -0.002135990 0.000671434 15 1 -0.000001024 -0.000118269 0.000002306 16 1 0.000139706 0.000103419 0.000418966 17 1 -0.000108738 -0.000058087 -0.000389633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007168903 RMS 0.001593760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002097491 RMS 0.000530185 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00122 0.01092 0.01686 0.01829 0.02056 Eigenvalues --- 0.02255 0.02366 0.02552 0.02633 0.02886 Eigenvalues --- 0.03095 0.05654 0.05882 0.11801 0.12490 Eigenvalues --- 0.12805 0.13685 0.14084 0.14304 0.15393 Eigenvalues --- 0.16615 0.16986 0.18902 0.20109 0.21290 Eigenvalues --- 0.21609 0.23054 0.24284 0.29050 0.30947 Eigenvalues --- 0.32704 0.33723 0.34704 0.35575 0.35732 Eigenvalues --- 0.35767 0.36067 0.36325 0.42119 0.43548 Eigenvalues --- 0.46037 0.47224 0.48662 0.892621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.57418867D-04 EMin= 1.22354191D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04331922 RMS(Int)= 0.00076186 Iteration 2 RMS(Cart)= 0.00116443 RMS(Int)= 0.00013585 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013585 Iteration 1 RMS(Cart)= 0.00000363 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000209 RMS(Int)= 0.00000258 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000293 Iteration 4 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28551 -0.00056 0.00000 -0.00102 -0.00102 2.28449 R2 2.85867 0.00013 0.00000 0.00102 0.00102 2.85969 R3 2.85381 0.00003 0.00000 -0.00013 -0.00013 2.85368 R4 2.63496 -0.00035 0.00000 -0.00047 -0.00041 2.63455 R5 2.63404 0.00002 0.00000 -0.00119 -0.00115 2.63289 R6 2.62205 -0.00010 0.00000 -0.00035 -0.00034 2.62171 R7 2.04552 -0.00000 0.00000 -0.00000 -0.00000 2.04551 R8 2.62132 0.00029 0.00000 0.00057 0.00052 2.62184 R9 3.62444 -0.00004 0.00000 0.00019 0.00019 3.62463 R10 2.62825 0.00009 0.00000 -0.00007 -0.00012 2.62813 R11 2.04356 -0.00000 0.00000 0.00001 0.00001 2.04357 R12 2.62652 -0.00001 0.00000 0.00064 0.00063 2.62715 R13 2.04718 0.00001 0.00000 -0.00017 -0.00017 2.04701 R14 2.04746 0.00006 0.00000 0.00043 0.00043 2.04789 R15 2.05732 -0.00002 0.00000 0.00001 0.00001 2.05733 R16 2.06736 -0.00016 0.00000 -0.00031 -0.00031 2.06705 R17 2.06760 0.00010 0.00000 0.00004 0.00004 2.06763 A1 2.10518 -0.00071 0.00000 0.00077 0.00031 2.10549 A2 2.13835 0.00050 0.00000 0.00274 0.00229 2.14063 A3 2.03821 0.00033 0.00000 -0.00069 -0.00115 2.03706 A4 2.09092 -0.00099 0.00000 -0.00071 -0.00127 2.08965 A5 2.09767 0.00066 0.00000 0.00255 0.00199 2.09966 A6 2.09188 0.00042 0.00000 0.00217 0.00180 2.09369 A7 2.08139 -0.00026 0.00000 -0.00122 -0.00113 2.08025 A8 2.10551 0.00006 0.00000 -0.00053 -0.00058 2.10493 A9 2.09625 0.00020 0.00000 0.00173 0.00168 2.09793 A10 2.12086 0.00008 0.00000 0.00034 0.00034 2.12120 A11 2.07899 -0.00008 0.00000 -0.00024 -0.00023 2.07875 A12 2.08333 0.00000 0.00000 -0.00010 -0.00010 2.08323 A13 2.07321 0.00004 0.00000 0.00021 0.00014 2.07335 A14 2.10258 -0.00001 0.00000 0.00025 0.00028 2.10286 A15 2.10736 -0.00003 0.00000 -0.00041 -0.00039 2.10697 A16 2.10493 -0.00015 0.00000 -0.00023 -0.00026 2.10467 A17 2.08437 0.00008 0.00000 0.00043 0.00044 2.08480 A18 2.09386 0.00007 0.00000 -0.00016 -0.00015 2.09370 A19 2.09383 -0.00010 0.00000 -0.00070 -0.00063 2.09320 A20 2.09401 0.00016 0.00000 0.00154 0.00150 2.09551 A21 2.09532 -0.00005 0.00000 -0.00087 -0.00091 2.09441 A22 1.92414 0.00007 0.00000 0.00059 0.00059 1.92473 A23 1.91973 -0.00076 0.00000 -0.00169 -0.00169 1.91804 A24 1.91604 0.00069 0.00000 0.00035 0.00035 1.91639 A25 1.92265 0.00023 0.00000 0.00112 0.00112 1.92377 A26 1.92242 -0.00024 0.00000 0.00008 0.00008 1.92251 A27 1.85784 -0.00000 0.00000 -0.00050 -0.00050 1.85734 D1 -1.57080 -0.00210 0.00000 0.00000 0.00001 -1.57079 D2 1.49158 -0.00089 0.00000 0.05845 0.05845 1.55003 D3 1.51436 0.00010 0.00000 0.05504 0.05501 1.56937 D4 -1.70644 0.00131 0.00000 0.11349 0.11346 -1.59299 D5 -0.01607 0.00118 0.00000 0.01685 0.01687 0.00079 D6 2.10752 0.00102 0.00000 0.01753 0.01754 2.12507 D7 -2.13697 0.00098 0.00000 0.01613 0.01615 -2.12082 D8 -3.10007 -0.00102 0.00000 -0.03925 -0.03927 -3.13934 D9 -0.97647 -0.00118 0.00000 -0.03858 -0.03860 -1.01507 D10 1.06222 -0.00122 0.00000 -0.03997 -0.03999 1.02223 D11 3.08241 0.00064 0.00000 0.03625 0.03621 3.11862 D12 -0.05006 0.00069 0.00000 0.03989 0.03986 -0.01020 D13 0.01977 -0.00057 0.00000 -0.02203 -0.02204 -0.00227 D14 -3.11271 -0.00053 0.00000 -0.01838 -0.01839 -3.13110 D15 -3.08804 -0.00048 0.00000 -0.02991 -0.02997 -3.11801 D16 0.04514 -0.00059 0.00000 -0.03367 -0.03372 0.01142 D17 -0.02570 0.00066 0.00000 0.02845 0.02847 0.00277 D18 3.10748 0.00056 0.00000 0.02468 0.02471 3.13220 D19 -0.00220 0.00014 0.00000 0.00388 0.00386 0.00166 D20 -3.14067 0.00012 0.00000 0.00188 0.00187 -3.13880 D21 3.13032 0.00010 0.00000 0.00024 0.00022 3.13054 D22 -0.00814 0.00007 0.00000 -0.00176 -0.00178 -0.00992 D23 -0.00939 0.00021 0.00000 0.00788 0.00788 -0.00150 D24 3.14047 -0.00001 0.00000 0.00139 0.00140 -3.14132 D25 3.12907 0.00023 0.00000 0.00989 0.00988 3.13896 D26 -0.00425 0.00001 0.00000 0.00340 0.00339 -0.00086 D27 0.00342 -0.00012 0.00000 -0.00145 -0.00144 0.00197 D28 -3.12974 -0.00023 0.00000 -0.00686 -0.00686 -3.13660 D29 3.13672 0.00010 0.00000 0.00506 0.00506 -3.14141 D30 0.00356 -0.00001 0.00000 -0.00035 -0.00035 0.00320 D31 0.01405 -0.00032 0.00000 -0.01668 -0.01668 -0.00263 D32 -3.11912 -0.00022 0.00000 -0.01293 -0.01294 -3.13207 D33 -3.13602 -0.00021 0.00000 -0.01124 -0.01123 3.13593 D34 0.01399 -0.00011 0.00000 -0.00749 -0.00750 0.00649 Item Value Threshold Converged? Maximum Force 0.001684 0.000450 NO RMS Force 0.000388 0.000300 NO Maximum Displacement 0.132623 0.001800 NO RMS Displacement 0.043252 0.001200 NO Predicted change in Energy=-2.363499D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.182063 0.752900 3.066163 2 6 0 -0.416532 0.276517 2.260891 3 6 0 1.049460 0.108246 2.596420 4 6 0 1.946352 1.136899 2.311647 5 6 0 3.283088 0.981812 2.649029 6 6 0 3.747732 -0.173371 3.261063 7 6 0 2.844417 -1.193258 3.540397 8 6 0 1.500757 -1.058353 3.210069 9 1 0 0.803532 -1.855444 3.440111 10 1 0 3.194839 -2.097909 4.022269 11 1 0 4.793399 -0.276123 3.516929 12 35 0 4.514049 2.400482 2.260308 13 1 0 1.605370 2.051589 1.843944 14 6 0 -0.854987 -0.175188 0.888258 15 1 0 -1.922408 -0.005099 0.758126 16 1 0 -0.290131 0.362614 0.121330 17 1 0 -0.623469 -1.236314 0.755735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208901 0.000000 3 C 2.369796 1.513284 0.000000 4 C 3.240946 2.515164 1.394144 0.000000 5 C 4.490432 3.786196 2.398954 1.387351 0.000000 6 C 5.019844 4.306255 2.793157 2.421397 1.387417 7 C 4.497218 3.798836 2.409745 2.783159 2.391213 8 C 3.240195 2.521668 1.393264 2.413471 2.766540 9 H 3.299376 2.724770 2.151366 3.396113 3.850199 10 H 5.310228 4.667156 3.391580 3.866384 3.373167 11 H 6.080149 5.387617 3.874552 3.399266 2.148648 12 Br 5.984114 5.368599 4.167816 2.862227 1.918070 13 H 3.309108 2.722648 2.156812 1.082439 2.146468 14 C 2.389895 1.510100 2.573921 3.405159 4.643558 15 H 2.539627 2.145990 3.496308 4.322602 5.625539 16 H 3.101598 2.145021 2.825823 3.224726 4.420471 17 H 3.099528 2.144055 2.827481 3.828443 4.875021 6 7 8 9 10 6 C 0.000000 7 C 1.390746 0.000000 8 C 2.415510 1.390230 0.000000 9 H 3.395547 2.147966 1.083696 0.000000 10 H 2.142189 1.083231 2.147152 2.473064 0.000000 11 H 1.081409 2.154117 3.398167 4.291759 2.475817 12 Br 2.865915 4.164285 4.684604 5.768256 5.008028 13 H 3.398292 3.865517 3.398379 4.295998 4.948722 14 C 5.178342 4.664322 3.423494 3.476478 5.469915 15 H 6.200281 5.645827 4.340440 4.248242 6.420334 16 H 5.142911 4.892458 3.842750 4.138863 5.780702 17 H 5.149165 4.447743 3.250808 3.102503 5.098241 11 12 13 14 15 11 H 0.000000 12 Br 2.970075 0.000000 13 H 4.287266 2.958969 0.000000 14 C 6.230920 6.110904 3.453292 0.000000 15 H 7.265432 7.033587 4.225421 1.088692 0.000000 16 H 6.146572 5.639882 3.068055 1.093834 1.790266 17 H 6.155372 6.471793 4.118522 1.094144 1.789732 16 17 16 H 0.000000 17 H 1.752186 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8922082 0.4616393 0.3988583 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7497392222 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.11D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.018411 0.047843 -0.007021 Rot= 0.999995 -0.000932 0.001853 0.002465 Ang= -0.37 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 Symmetry not 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) = -2958.54113332 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000294208 -0.000127731 0.000297931 2 6 0.000408477 0.000374438 -0.000379975 3 6 -0.000065531 0.000184234 0.000300918 4 6 -0.000146948 -0.000034374 -0.000217864 5 6 0.000113888 0.000133257 -0.000017030 6 6 0.000063267 -0.000020232 -0.000017801 7 6 -0.000224613 0.000019018 -0.000022135 8 6 0.000031168 -0.000327834 0.000009517 9 1 0.000041307 0.000032829 0.000024388 10 1 0.000024152 -0.000044046 0.000026790 11 1 -0.000003742 0.000040945 -0.000008075 12 35 -0.000008762 -0.000042043 0.000016601 13 1 0.000026671 -0.000048130 -0.000009535 14 6 0.000067125 -0.000339195 0.000076461 15 1 0.000044578 0.000047730 -0.000000491 16 1 -0.000024949 0.000088746 -0.000043734 17 1 -0.000051881 0.000062389 -0.000035969 ------------------------------------------------------------------- Cartesian Forces: Max 0.000408477 RMS 0.000153346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334258 RMS 0.000074007 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-04 DEPred=-2.36D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 9.2871D-01 5.4424D-01 Trust test= 1.00D+00 RLast= 1.81D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00122 0.01101 0.01688 0.01822 0.02056 Eigenvalues --- 0.02251 0.02369 0.02551 0.02634 0.02880 Eigenvalues --- 0.03094 0.05655 0.05857 0.11801 0.12489 Eigenvalues --- 0.12803 0.13707 0.14047 0.14306 0.15382 Eigenvalues --- 0.16611 0.16995 0.18937 0.20132 0.21287 Eigenvalues --- 0.21612 0.23059 0.24333 0.29085 0.30929 Eigenvalues --- 0.32729 0.33735 0.34708 0.35580 0.35738 Eigenvalues --- 0.35767 0.36069 0.36325 0.42136 0.43554 Eigenvalues --- 0.46038 0.47213 0.48668 0.893771000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46387961D-06 EMin= 1.22267980D-03 Quartic linear search produced a step of 0.03332. Iteration 1 RMS(Cart)= 0.00222634 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00000470 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000470 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28449 0.00033 -0.00003 0.00038 0.00035 2.28484 R2 2.85969 -0.00011 0.00003 -0.00050 -0.00046 2.85923 R3 2.85368 0.00004 -0.00000 0.00025 0.00024 2.85392 R4 2.63455 -0.00003 -0.00001 -0.00020 -0.00021 2.63434 R5 2.63289 0.00018 -0.00004 0.00059 0.00055 2.63344 R6 2.62171 0.00007 -0.00001 0.00025 0.00024 2.62195 R7 2.04551 -0.00004 -0.00000 -0.00011 -0.00011 2.04540 R8 2.62184 0.00005 0.00002 0.00000 0.00002 2.62186 R9 3.62463 -0.00004 0.00001 -0.00034 -0.00034 3.62429 R10 2.62813 0.00013 -0.00000 0.00036 0.00036 2.62848 R11 2.04357 -0.00001 0.00000 -0.00003 -0.00003 2.04354 R12 2.62715 -0.00012 0.00002 -0.00037 -0.00035 2.62681 R13 2.04701 0.00006 -0.00001 0.00017 0.00016 2.04717 R14 2.04789 -0.00005 0.00001 -0.00018 -0.00017 2.04772 R15 2.05733 -0.00004 0.00000 -0.00006 -0.00006 2.05727 R16 2.06705 0.00006 -0.00001 0.00027 0.00026 2.06731 R17 2.06763 -0.00007 0.00000 -0.00033 -0.00032 2.06731 A1 2.10549 0.00008 0.00001 0.00054 0.00054 2.10603 A2 2.14063 -0.00001 0.00008 -0.00027 -0.00021 2.14042 A3 2.03706 -0.00007 -0.00004 -0.00027 -0.00032 2.03674 A4 2.08965 -0.00006 -0.00004 -0.00015 -0.00022 2.08944 A5 2.09966 -0.00004 0.00007 -0.00025 -0.00020 2.09945 A6 2.09369 0.00011 0.00006 0.00041 0.00046 2.09415 A7 2.08025 -0.00003 -0.00004 -0.00008 -0.00012 2.08014 A8 2.10493 0.00002 -0.00002 0.00011 0.00009 2.10502 A9 2.09793 0.00001 0.00006 -0.00002 0.00003 2.09796 A10 2.12120 -0.00005 0.00001 -0.00024 -0.00022 2.12098 A11 2.07875 0.00007 -0.00001 0.00032 0.00031 2.07906 A12 2.08323 -0.00001 -0.00000 -0.00008 -0.00009 2.08315 A13 2.07335 0.00005 0.00000 0.00020 0.00020 2.07356 A14 2.10286 -0.00006 0.00001 -0.00037 -0.00036 2.10250 A15 2.10697 0.00002 -0.00001 0.00017 0.00016 2.10713 A16 2.10467 0.00002 -0.00001 0.00014 0.00014 2.10481 A17 2.08480 -0.00002 0.00001 -0.00023 -0.00022 2.08459 A18 2.09370 -0.00000 -0.00001 0.00009 0.00008 2.09378 A19 2.09320 -0.00009 -0.00002 -0.00044 -0.00046 2.09274 A20 2.09551 0.00007 0.00005 0.00024 0.00029 2.09580 A21 2.09441 0.00002 -0.00003 0.00019 0.00015 2.09456 A22 1.92473 -0.00006 0.00002 -0.00063 -0.00061 1.92412 A23 1.91804 -0.00002 -0.00006 -0.00041 -0.00047 1.91757 A24 1.91639 0.00011 0.00001 0.00139 0.00140 1.91779 A25 1.92377 -0.00004 0.00004 -0.00133 -0.00129 1.92248 A26 1.92251 -0.00001 0.00000 0.00046 0.00046 1.92297 A27 1.85734 0.00001 -0.00002 0.00058 0.00056 1.85790 D1 -1.57079 -0.00022 0.00000 0.00000 -0.00000 -1.57079 D2 1.55003 -0.00012 0.00195 0.00039 0.00234 1.55237 D3 1.56937 -0.00008 0.00183 -0.00028 0.00155 1.57093 D4 -1.59299 0.00002 0.00378 0.00011 0.00389 -1.58909 D5 0.00079 0.00011 0.00056 -0.00407 -0.00351 -0.00272 D6 2.12507 0.00001 0.00058 -0.00642 -0.00583 2.11923 D7 -2.12082 0.00008 0.00054 -0.00514 -0.00460 -2.12542 D8 -3.13934 -0.00003 -0.00131 -0.00379 -0.00510 3.13874 D9 -1.01507 -0.00013 -0.00129 -0.00614 -0.00742 -1.02249 D10 1.02223 -0.00006 -0.00133 -0.00486 -0.00619 1.01604 D11 3.11862 0.00004 0.00121 0.00004 0.00125 3.11987 D12 -0.01020 0.00004 0.00133 -0.00043 0.00090 -0.00930 D13 -0.00227 -0.00005 -0.00073 -0.00034 -0.00108 -0.00335 D14 -3.13110 -0.00006 -0.00061 -0.00081 -0.00142 -3.13252 D15 -3.11801 -0.00004 -0.00100 0.00008 -0.00092 -3.11893 D16 0.01142 -0.00007 -0.00112 -0.00100 -0.00213 0.00929 D17 0.00277 0.00006 0.00095 0.00047 0.00142 0.00419 D18 3.13220 0.00003 0.00082 -0.00062 0.00021 3.13241 D19 0.00166 0.00002 0.00013 0.00025 0.00037 0.00204 D20 -3.13880 0.00001 0.00006 0.00012 0.00019 -3.13861 D21 3.13054 0.00002 0.00001 0.00072 0.00072 3.13126 D22 -0.00992 0.00002 -0.00006 0.00059 0.00053 -0.00939 D23 -0.00150 0.00001 0.00026 -0.00028 -0.00001 -0.00152 D24 -3.14132 0.00000 0.00005 0.00026 0.00031 -3.14101 D25 3.13896 0.00001 0.00033 -0.00015 0.00018 3.13913 D26 -0.00086 0.00001 0.00011 0.00039 0.00050 -0.00036 D27 0.00197 -0.00000 -0.00005 0.00040 0.00035 0.00233 D28 -3.13660 -0.00001 -0.00023 0.00034 0.00011 -3.13649 D29 -3.14141 0.00000 0.00017 -0.00014 0.00003 -3.14137 D30 0.00320 -0.00001 -0.00001 -0.00020 -0.00021 0.00299 D31 -0.00263 -0.00003 -0.00056 -0.00050 -0.00106 -0.00369 D32 -3.13207 -0.00000 -0.00043 0.00058 0.00015 -3.13192 D33 3.13593 -0.00002 -0.00037 -0.00044 -0.00082 3.13512 D34 0.00649 0.00001 -0.00025 0.00064 0.00039 0.00689 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.010526 0.001800 NO RMS Displacement 0.002226 0.001200 NO Predicted change in Energy=-9.882898D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.182685 0.755376 3.065058 2 6 0 -0.416261 0.278091 2.260895 3 6 0 1.049236 0.109559 2.597348 4 6 0 1.946378 1.137746 2.312222 5 6 0 3.283279 0.981919 2.649123 6 6 0 3.747328 -0.173834 3.260552 7 6 0 2.843507 -1.193544 3.539834 8 6 0 1.500018 -1.058240 3.209748 9 1 0 0.802512 -1.854955 3.439817 10 1 0 3.193894 -2.098488 4.021375 11 1 0 4.792997 -0.276896 3.516225 12 35 0 4.515127 2.399610 2.260524 13 1 0 1.605754 2.052441 1.844404 14 6 0 -0.854059 -0.176586 0.888893 15 1 0 -1.922270 -0.010669 0.760121 16 1 0 -0.293363 0.364862 0.121278 17 1 0 -0.617988 -1.236394 0.755272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209084 0.000000 3 C 2.370085 1.513038 0.000000 4 C 3.240988 2.514697 1.394033 0.000000 5 C 4.491008 3.785854 2.398883 1.387476 0.000000 6 C 5.020626 4.305697 2.792822 2.421362 1.387426 7 C 4.498214 3.798353 2.409516 2.783305 2.391527 8 C 3.241456 2.521553 1.393554 2.413948 2.767050 9 H 3.300800 2.724913 2.151730 3.396492 3.850617 10 H 5.311641 4.666973 3.391590 3.866615 3.373421 11 H 6.080947 5.387043 3.874201 3.399129 2.148425 12 Br 5.984634 5.368373 4.167755 2.862420 1.917892 13 H 3.308741 2.722192 2.156716 1.082379 2.146550 14 C 2.390030 1.510228 2.573563 3.405257 4.643071 15 H 2.539005 2.145640 3.495669 4.323692 5.625949 16 H 3.099876 2.144899 2.828192 3.227076 4.423022 17 H 3.101796 2.145054 2.825680 3.825782 4.871085 6 7 8 9 10 6 C 0.000000 7 C 1.390934 0.000000 8 C 2.415607 1.390046 0.000000 9 H 3.395622 2.147820 1.083606 0.000000 10 H 2.142296 1.083317 2.147107 2.473101 0.000000 11 H 1.081395 2.154370 3.398255 4.291862 2.475986 12 Br 2.865691 4.164337 4.684937 5.768498 5.007907 13 H 3.398252 3.865609 3.398776 4.296310 4.948899 14 C 5.176634 4.661941 3.421310 3.473955 5.467364 15 H 6.198639 5.642573 4.337065 4.243418 6.416378 16 H 5.145136 4.894396 3.844487 4.140197 5.782717 17 H 5.144070 4.442700 3.246867 3.099552 5.093239 11 12 13 14 15 11 H 0.000000 12 Br 2.969458 0.000000 13 H 4.287110 2.959414 0.000000 14 C 6.229139 6.111163 3.454308 0.000000 15 H 7.263732 7.035676 4.228362 1.088663 0.000000 16 H 6.148868 5.642531 3.069809 1.093974 1.789548 17 H 6.149981 6.468012 4.116755 1.093973 1.789853 16 17 16 H 0.000000 17 H 1.752527 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8927250 0.4615888 0.3988556 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7499725313 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.11D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000586 0.000707 -0.000245 Rot= 1.000000 0.000081 0.000065 0.000168 Ang= 0.02 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) = -2958.54113433 A.U. after 9 cycles NFock= 9 Conv=0.64D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000067398 -0.000146536 0.000091092 2 6 0.000113886 0.000167102 -0.000187598 3 6 -0.000044713 0.000048886 0.000217343 4 6 -0.000008009 -0.000068271 -0.000134014 5 6 0.000038281 0.000017618 -0.000002870 6 6 -0.000010032 -0.000014943 0.000010536 7 6 -0.000006933 0.000004919 -0.000014329 8 6 -0.000010750 0.000004551 0.000004153 9 1 -0.000004680 -0.000000263 0.000004814 10 1 0.000004078 -0.000003543 -0.000002736 11 1 0.000000312 0.000001779 0.000000928 12 35 0.000001977 0.000000027 -0.000001754 13 1 0.000002026 -0.000007674 0.000000979 14 6 -0.000006616 -0.000034734 0.000013550 15 1 -0.000002611 0.000005108 -0.000000650 16 1 0.000007309 0.000008998 0.000001638 17 1 -0.000006128 0.000016975 -0.000001082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000217343 RMS 0.000060948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149047 RMS 0.000027585 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.01D-06 DEPred=-9.88D-07 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 9.2871D-01 4.5912D-02 Trust test= 1.02D+00 RLast= 1.53D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00125 0.01093 0.01688 0.01816 0.02062 Eigenvalues --- 0.02251 0.02368 0.02562 0.02635 0.02909 Eigenvalues --- 0.03098 0.05657 0.05773 0.11799 0.12487 Eigenvalues --- 0.12805 0.13728 0.14071 0.14303 0.15235 Eigenvalues --- 0.16636 0.17023 0.18973 0.20105 0.21307 Eigenvalues --- 0.21612 0.23058 0.23827 0.28976 0.31016 Eigenvalues --- 0.32733 0.33616 0.34705 0.35579 0.35760 Eigenvalues --- 0.35784 0.36059 0.36351 0.42163 0.43753 Eigenvalues --- 0.46016 0.47324 0.48558 0.881151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.09959924D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95821 0.04179 Iteration 1 RMS(Cart)= 0.00018285 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28484 0.00005 -0.00001 0.00007 0.00006 2.28490 R2 2.85923 -0.00002 0.00002 -0.00008 -0.00006 2.85916 R3 2.85392 -0.00001 -0.00001 -0.00002 -0.00003 2.85389 R4 2.63434 -0.00001 0.00001 -0.00005 -0.00004 2.63430 R5 2.63344 -0.00001 -0.00002 0.00003 0.00001 2.63345 R6 2.62195 0.00003 -0.00001 0.00008 0.00007 2.62202 R7 2.04540 -0.00001 0.00000 -0.00002 -0.00002 2.04538 R8 2.62186 0.00001 -0.00000 0.00001 0.00001 2.62187 R9 3.62429 0.00000 0.00001 -0.00002 -0.00001 3.62428 R10 2.62848 -0.00000 -0.00001 0.00002 0.00000 2.62849 R11 2.04354 0.00000 0.00000 -0.00000 0.00000 2.04354 R12 2.62681 -0.00001 0.00001 -0.00004 -0.00003 2.62678 R13 2.04717 0.00000 -0.00001 0.00002 0.00001 2.04718 R14 2.04772 0.00000 0.00001 -0.00001 -0.00000 2.04772 R15 2.05727 0.00000 0.00000 0.00000 0.00000 2.05728 R16 2.06731 0.00001 -0.00001 0.00004 0.00003 2.06734 R17 2.06731 -0.00002 0.00001 -0.00007 -0.00005 2.06726 A1 2.10603 0.00000 -0.00002 0.00002 0.00000 2.10603 A2 2.14042 -0.00001 0.00001 -0.00006 -0.00005 2.14037 A3 2.03674 0.00001 0.00001 0.00004 0.00005 2.03679 A4 2.08944 0.00002 0.00001 0.00012 0.00013 2.08957 A5 2.09945 -0.00003 0.00001 -0.00016 -0.00016 2.09930 A6 2.09415 0.00001 -0.00002 0.00004 0.00003 2.09417 A7 2.08014 0.00000 0.00000 0.00001 0.00002 2.08015 A8 2.10502 -0.00000 -0.00000 -0.00001 -0.00002 2.10500 A9 2.09796 0.00000 -0.00000 0.00000 0.00000 2.09796 A10 2.12098 -0.00002 0.00001 -0.00007 -0.00006 2.12092 A11 2.07906 0.00001 -0.00001 0.00004 0.00003 2.07909 A12 2.08315 0.00001 0.00000 0.00002 0.00003 2.08317 A13 2.07356 0.00000 -0.00001 0.00003 0.00002 2.07358 A14 2.10250 -0.00000 0.00002 -0.00005 -0.00003 2.10246 A15 2.10713 -0.00000 -0.00001 0.00002 0.00002 2.10714 A16 2.10481 0.00001 -0.00001 0.00003 0.00003 2.10483 A17 2.08459 -0.00001 0.00001 -0.00005 -0.00004 2.08455 A18 2.09378 -0.00000 -0.00000 0.00002 0.00001 2.09380 A19 2.09274 -0.00000 0.00002 -0.00005 -0.00003 2.09271 A20 2.09580 -0.00000 -0.00001 0.00002 0.00001 2.09581 A21 2.09456 0.00000 -0.00001 0.00003 0.00002 2.09459 A22 1.92412 -0.00000 0.00003 -0.00002 0.00000 1.92412 A23 1.91757 -0.00002 0.00002 -0.00012 -0.00010 1.91748 A24 1.91779 0.00001 -0.00006 0.00012 0.00006 1.91785 A25 1.92248 0.00000 0.00005 -0.00007 -0.00002 1.92246 A26 1.92297 0.00000 -0.00002 0.00007 0.00005 1.92302 A27 1.85790 0.00000 -0.00002 0.00002 -0.00000 1.85790 D1 -1.57079 -0.00015 0.00000 0.00000 -0.00000 -1.57079 D2 1.55237 -0.00009 -0.00010 0.00024 0.00014 1.55251 D3 1.57093 -0.00008 -0.00006 0.00010 0.00004 1.57097 D4 -1.58909 -0.00003 -0.00016 0.00034 0.00018 -1.58891 D5 -0.00272 0.00004 0.00015 0.00031 0.00046 -0.00226 D6 2.11923 0.00003 0.00024 0.00013 0.00038 2.11961 D7 -2.12542 0.00003 0.00019 0.00016 0.00035 -2.12507 D8 3.13874 -0.00003 0.00021 0.00021 0.00042 3.13916 D9 -1.02249 -0.00004 0.00031 0.00002 0.00033 -1.02216 D10 1.01604 -0.00004 0.00026 0.00005 0.00031 1.01635 D11 3.11987 0.00003 -0.00005 0.00020 0.00014 3.12002 D12 -0.00930 0.00003 -0.00004 0.00010 0.00006 -0.00924 D13 -0.00335 -0.00002 0.00004 -0.00004 0.00000 -0.00335 D14 -3.13252 -0.00002 0.00006 -0.00014 -0.00008 -3.13260 D15 -3.11893 -0.00003 0.00004 -0.00026 -0.00023 -3.11915 D16 0.00929 -0.00003 0.00009 -0.00028 -0.00019 0.00910 D17 0.00419 0.00002 -0.00006 -0.00002 -0.00008 0.00411 D18 3.13241 0.00002 -0.00001 -0.00004 -0.00005 3.13236 D19 0.00204 0.00001 -0.00002 0.00004 0.00002 0.00206 D20 -3.13861 0.00001 -0.00001 -0.00001 -0.00002 -3.13863 D21 3.13126 0.00001 -0.00003 0.00013 0.00010 3.13136 D22 -0.00939 0.00000 -0.00002 0.00008 0.00006 -0.00933 D23 -0.00152 0.00001 0.00000 0.00003 0.00003 -0.00149 D24 -3.14101 -0.00000 -0.00001 0.00000 -0.00001 -3.14102 D25 3.13913 0.00001 -0.00001 0.00008 0.00007 3.13920 D26 -0.00036 0.00000 -0.00002 0.00005 0.00003 -0.00033 D27 0.00233 -0.00001 -0.00001 -0.00009 -0.00011 0.00222 D28 -3.13649 -0.00001 -0.00000 -0.00009 -0.00010 -3.13659 D29 -3.14137 -0.00000 -0.00000 -0.00006 -0.00007 -3.14144 D30 0.00299 -0.00000 0.00001 -0.00006 -0.00005 0.00294 D31 -0.00369 -0.00000 0.00004 0.00009 0.00014 -0.00355 D32 -3.13192 -0.00000 -0.00001 0.00011 0.00010 -3.13181 D33 3.13512 -0.00000 0.00003 0.00009 0.00012 3.13524 D34 0.00689 -0.00000 -0.00002 0.00011 0.00009 0.00698 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000696 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.572677D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2091 -DE/DX = 0.0 ! ! R2 R(2,3) 1.513 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5102 -DE/DX = 0.0 ! ! R4 R(3,4) 1.394 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3874 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0836 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(14,16) 1.094 -DE/DX = 0.0 ! ! R17 R(14,17) 1.094 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6667 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.637 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.6963 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.716 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.2899 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9857 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.183 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.6087 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.2044 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5229 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1215 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3555 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.806 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4643 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7296 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5967 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4381 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.965 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9051 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.0807 -DE/DX = 0.0 ! ! A21 A(7,8,9) 120.0097 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.2439 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.8689 -DE/DX = 0.0 ! ! A24 A(2,14,17) 109.8812 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1498 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1778 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4498 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -89.9999 -DE/DX = -0.0001 ! ! D2 D(1,2,3,8) 88.9443 -DE/DX = -0.0001 ! ! D3 D(14,2,3,4) 90.0075 -DE/DX = -0.0001 ! ! D4 D(14,2,3,8) -91.0483 -DE/DX = 0.0 ! ! D5 D(1,2,14,15) -0.1557 -DE/DX = 0.0 ! ! D6 D(1,2,14,16) 121.4231 -DE/DX = 0.0 ! ! D7 D(1,2,14,17) -121.7777 -DE/DX = 0.0 ! ! D8 D(3,2,14,15) 179.8368 -DE/DX = 0.0 ! ! D9 D(3,2,14,16) -58.5844 -DE/DX = 0.0 ! ! D10 D(3,2,14,17) 58.2148 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.7555 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) -0.5329 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.1919 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) -179.4804 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -178.7015 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.5323 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.2399 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.4737 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.1168 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.8292 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.4082 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.5378 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0869 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.9664 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.859 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.0205 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.1334 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.7076 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.9874 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.1716 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.2112 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.4455 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.6289 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.3946 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01412193 RMS(Int)= 0.00899609 Iteration 2 RMS(Cart)= 0.00019382 RMS(Int)= 0.00899485 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00899485 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899485 Iteration 1 RMS(Cart)= 0.00810715 RMS(Int)= 0.00517593 Iteration 2 RMS(Cart)= 0.00465866 RMS(Int)= 0.00577343 Iteration 3 RMS(Cart)= 0.00267789 RMS(Int)= 0.00655968 Iteration 4 RMS(Cart)= 0.00153964 RMS(Int)= 0.00711136 Iteration 5 RMS(Cart)= 0.00088532 RMS(Int)= 0.00745382 Iteration 6 RMS(Cart)= 0.00050912 RMS(Int)= 0.00765791 Iteration 7 RMS(Cart)= 0.00029279 RMS(Int)= 0.00777743 Iteration 8 RMS(Cart)= 0.00016839 RMS(Int)= 0.00784685 Iteration 9 RMS(Cart)= 0.00009684 RMS(Int)= 0.00788699 Iteration 10 RMS(Cart)= 0.00005570 RMS(Int)= 0.00791015 Iteration 11 RMS(Cart)= 0.00003203 RMS(Int)= 0.00792349 Iteration 12 RMS(Cart)= 0.00001842 RMS(Int)= 0.00793117 Iteration 13 RMS(Cart)= 0.00001060 RMS(Int)= 0.00793559 Iteration 14 RMS(Cart)= 0.00000609 RMS(Int)= 0.00793814 Iteration 15 RMS(Cart)= 0.00000350 RMS(Int)= 0.00793960 Iteration 16 RMS(Cart)= 0.00000202 RMS(Int)= 0.00794044 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00794093 Iteration 18 RMS(Cart)= 0.00000067 RMS(Int)= 0.00794120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.152797 0.829917 3.035444 2 6 0 -0.410582 0.282370 2.253265 3 6 0 1.057190 0.105556 2.575118 4 6 0 1.951135 1.144242 2.318662 5 6 0 3.286121 0.989742 2.663833 6 6 0 3.750536 -0.171899 3.263389 7 6 0 2.848154 -1.197126 3.525909 8 6 0 1.506684 -1.063060 3.187271 9 1 0 0.809662 -1.862682 3.408566 10 1 0 3.197646 -2.104716 4.003116 11 1 0 4.794441 -0.273484 3.526757 12 35 0 4.513927 2.419289 2.307058 13 1 0 1.609631 2.065371 1.864304 14 6 0 -0.870071 -0.197594 0.897033 15 1 0 -1.932918 -0.000230 0.767865 16 1 0 -0.295668 0.302442 0.111519 17 1 0 -0.669687 -1.268137 0.793579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209337 0.000000 3 C 2.370789 1.513013 0.000000 4 C 3.201090 2.514917 1.394194 0.000000 5 C 4.457312 3.786100 2.399540 1.387516 0.000000 6 C 5.009818 4.305998 2.793709 2.421277 1.387285 7 C 4.511881 3.798406 2.410090 2.782821 2.391105 8 C 3.267913 2.521599 1.393714 2.413338 2.766655 9 H 3.352694 2.724879 2.151712 3.395946 3.850169 10 H 5.336180 4.666848 3.392055 3.866123 3.373008 11 H 6.068651 5.387302 3.875092 3.399093 2.148351 12 Br 5.930297 5.368436 4.168243 2.862478 1.917915 13 H 3.244831 2.722433 2.156693 1.082379 2.146355 14 C 2.389251 1.510252 2.573365 3.432311 4.669613 15 H 2.537646 2.145642 3.495440 4.335972 5.640311 16 H 3.092287 2.144920 2.817501 3.260097 4.451505 17 H 3.108245 2.145202 2.836022 3.874811 4.923849 6 7 8 9 10 6 C 0.000000 7 C 1.390791 0.000000 8 C 2.415540 1.390033 0.000000 9 H 3.395374 2.147599 1.083608 0.000000 10 H 2.142117 1.083324 2.147092 2.472760 0.000000 11 H 1.081398 2.154333 3.398239 4.291618 2.475900 12 Br 2.865587 4.163995 4.684553 5.768031 5.007577 13 H 3.397983 3.865069 3.398223 4.295846 4.948327 14 C 5.191369 4.662108 3.412212 3.449901 5.461794 15 H 6.209570 5.647832 4.337510 4.238369 6.420156 16 H 5.150830 4.877538 3.817502 4.096344 5.756925 17 H 5.180741 4.454871 3.241668 3.062697 5.094827 11 12 13 14 15 11 H 0.000000 12 Br 2.969408 0.000000 13 H 4.286842 2.959092 0.000000 14 C 6.245631 6.150097 3.493644 0.000000 15 H 7.276230 7.055849 4.244825 1.088706 0.000000 16 H 6.156684 5.695054 3.132146 1.094078 1.789690 17 H 6.190016 6.538929 4.177801 1.094037 1.789972 16 17 16 H 0.000000 17 H 1.752659 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8876505 0.4623923 0.3990916 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7598486324 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.09D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.033651 0.052971 -0.015165 Rot= 0.999989 -0.003704 0.002899 -0.000390 Ang= -0.54 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) = -2958.54100001 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000191102 -0.001761465 0.000731861 2 6 0.000984727 0.005403524 -0.003614412 3 6 -0.000633178 -0.000606594 0.004188390 4 6 -0.000184779 0.000001903 -0.000904258 5 6 -0.000163756 -0.000017276 -0.000261501 6 6 -0.000002117 -0.000034277 0.000221350 7 6 0.000014653 -0.000128180 0.000190283 8 6 0.000360069 -0.000457965 -0.001345186 9 1 0.000056317 -0.000139935 -0.000108572 10 1 0.000001402 0.000015698 0.000042877 11 1 0.000008177 -0.000033760 -0.000045951 12 35 -0.000033392 -0.000032055 -0.000014351 13 1 -0.000074754 -0.000055067 0.000020173 14 6 -0.000512490 -0.002081987 0.000863525 15 1 0.000001984 -0.000122865 0.000012927 16 1 0.000118785 0.000137152 0.000410947 17 1 -0.000132751 -0.000086851 -0.000388103 ------------------------------------------------------------------- Cartesian Forces: Max 0.005403524 RMS 0.001206230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001533537 RMS 0.000412922 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00125 0.01094 0.01688 0.01816 0.02061 Eigenvalues --- 0.02252 0.02368 0.02562 0.02635 0.02910 Eigenvalues --- 0.03097 0.05658 0.05773 0.11800 0.12488 Eigenvalues --- 0.12806 0.13723 0.14072 0.14304 0.15233 Eigenvalues --- 0.16636 0.17020 0.18972 0.20090 0.21305 Eigenvalues --- 0.21611 0.23056 0.23805 0.28965 0.31010 Eigenvalues --- 0.32712 0.33616 0.34702 0.35575 0.35758 Eigenvalues --- 0.35779 0.36057 0.36350 0.42160 0.43749 Eigenvalues --- 0.46011 0.47322 0.48557 0.881161000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.65399710D-04 EMin= 1.24902212D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04363073 RMS(Int)= 0.00075991 Iteration 2 RMS(Cart)= 0.00116840 RMS(Int)= 0.00013870 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00013870 Iteration 1 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000132 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28532 -0.00044 0.00000 -0.00008 -0.00008 2.28524 R2 2.85918 -0.00004 0.00000 -0.00070 -0.00070 2.85848 R3 2.85396 0.00004 0.00000 -0.00015 -0.00015 2.85381 R4 2.63465 -0.00027 0.00000 -0.00072 -0.00067 2.63397 R5 2.63374 0.00008 0.00000 -0.00046 -0.00041 2.63332 R6 2.62202 -0.00011 0.00000 0.00041 0.00042 2.62244 R7 2.04540 -0.00003 0.00000 -0.00030 -0.00030 2.04510 R8 2.62159 0.00025 0.00000 0.00056 0.00051 2.62210 R9 3.62433 -0.00004 0.00000 -0.00013 -0.00013 3.62420 R10 2.62821 0.00003 0.00000 0.00003 -0.00003 2.62819 R11 2.04355 -0.00000 0.00000 0.00000 0.00000 2.04355 R12 2.62678 0.00000 0.00000 0.00011 0.00010 2.62688 R13 2.04719 0.00001 0.00000 0.00004 0.00004 2.04722 R14 2.04772 0.00004 0.00000 0.00025 0.00025 2.04798 R15 2.05736 -0.00003 0.00000 -0.00001 -0.00001 2.05734 R16 2.06751 -0.00017 0.00000 0.00006 0.00006 2.06757 R17 2.06743 0.00010 0.00000 -0.00062 -0.00062 2.06681 A1 2.10681 -0.00063 0.00000 0.00122 0.00075 2.10756 A2 2.13884 0.00037 0.00000 0.00159 0.00111 2.13995 A3 2.03649 0.00033 0.00000 -0.00037 -0.00084 2.03565 A4 2.08958 -0.00089 0.00000 0.00029 -0.00028 2.08930 A5 2.09936 0.00066 0.00000 0.00074 0.00017 2.09953 A6 2.09287 0.00027 0.00000 0.00184 0.00148 2.09435 A7 2.08082 -0.00018 0.00000 -0.00073 -0.00064 2.08018 A8 2.10474 0.00000 0.00000 -0.00102 -0.00107 2.10367 A9 2.09758 0.00018 0.00000 0.00173 0.00168 2.09926 A10 2.12098 0.00007 0.00000 -0.00037 -0.00037 2.12060 A11 2.07907 -0.00006 0.00000 0.00034 0.00034 2.07941 A12 2.08313 -0.00001 0.00000 0.00004 0.00004 2.08317 A13 2.07331 0.00004 0.00000 0.00047 0.00040 2.07370 A14 2.10258 -0.00001 0.00000 -0.00032 -0.00029 2.10229 A15 2.10728 -0.00003 0.00000 -0.00011 -0.00008 2.10719 A16 2.10491 -0.00015 0.00000 0.00002 -0.00000 2.10491 A17 2.08450 0.00007 0.00000 -0.00009 -0.00008 2.08441 A18 2.09377 0.00009 0.00000 0.00009 0.00010 2.09387 A19 2.09338 -0.00004 0.00000 -0.00091 -0.00083 2.09255 A20 2.09553 0.00009 0.00000 0.00135 0.00131 2.09685 A21 2.09422 -0.00006 0.00000 -0.00048 -0.00052 2.09370 A22 1.92405 0.00006 0.00000 0.00004 0.00004 1.92409 A23 1.91746 -0.00074 0.00000 -0.00249 -0.00249 1.91497 A24 1.91790 0.00071 0.00000 0.00183 0.00183 1.91973 A25 1.92251 0.00022 0.00000 0.00008 0.00008 1.92258 A26 1.92301 -0.00025 0.00000 0.00058 0.00058 1.92359 A27 1.85789 0.00000 0.00000 -0.00004 -0.00004 1.85785 D1 -1.46608 -0.00095 0.00000 0.00000 0.00001 -1.46607 D2 1.61924 -0.00016 0.00000 0.05901 0.05899 1.67823 D3 1.62755 0.00075 0.00000 0.05583 0.05583 1.68338 D4 -1.57032 0.00153 0.00000 0.11484 0.11482 -1.45550 D5 -0.02680 0.00093 0.00000 0.02071 0.02071 -0.00609 D6 2.09507 0.00075 0.00000 0.01920 0.01920 2.11428 D7 -2.14959 0.00074 0.00000 0.01876 0.01876 -2.13083 D8 -3.11948 -0.00077 0.00000 -0.03622 -0.03623 3.12748 D9 -0.99760 -0.00094 0.00000 -0.03773 -0.03774 -1.03534 D10 1.04092 -0.00096 0.00000 -0.03818 -0.03818 1.00274 D11 3.09992 0.00043 0.00000 0.03717 0.03717 3.13709 D12 -0.03169 0.00045 0.00000 0.03970 0.03970 0.00801 D13 0.01439 -0.00037 0.00000 -0.02158 -0.02160 -0.00721 D14 -3.11721 -0.00035 0.00000 -0.01905 -0.01907 -3.13628 D15 -3.09894 -0.00029 0.00000 -0.03164 -0.03166 -3.13061 D16 0.03167 -0.00036 0.00000 -0.03561 -0.03563 -0.00396 D17 -0.01374 0.00046 0.00000 0.02743 0.02744 0.01370 D18 3.11687 0.00039 0.00000 0.02346 0.02347 3.14035 D19 -0.00497 0.00006 0.00000 0.00387 0.00386 -0.00111 D20 3.13982 0.00006 0.00000 0.00168 0.00168 3.14150 D21 3.12667 0.00003 0.00000 0.00133 0.00132 3.12800 D22 -0.01172 0.00004 0.00000 -0.00085 -0.00086 -0.01257 D23 -0.00513 0.00017 0.00000 0.00801 0.00801 0.00287 D24 -3.13987 0.00000 0.00000 0.00142 0.00142 -3.13845 D25 3.13325 0.00016 0.00000 0.01020 0.01019 -3.13974 D26 -0.00149 -0.00000 0.00000 0.00360 0.00360 0.00212 D27 0.00585 -0.00008 0.00000 -0.00215 -0.00215 0.00371 D28 -3.13062 -0.00016 0.00000 -0.00742 -0.00741 -3.13803 D29 3.14057 0.00009 0.00000 0.00446 0.00446 -3.13815 D30 0.00410 0.00000 0.00000 -0.00081 -0.00081 0.00330 D31 0.00352 -0.00024 0.00000 -0.01551 -0.01550 -0.01198 D32 -3.12710 -0.00017 0.00000 -0.01155 -0.01155 -3.13865 D33 3.13996 -0.00015 0.00000 -0.01022 -0.01021 3.12975 D34 0.00934 -0.00008 0.00000 -0.00626 -0.00626 0.00308 Item Value Threshold Converged? Maximum Force 0.001701 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.138458 0.001800 NO RMS Displacement 0.043539 0.001200 NO Predicted change in Energy=-2.405632D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.163822 0.885914 3.004385 2 6 0 -0.409087 0.325963 2.243315 3 6 0 1.050775 0.144579 2.595436 4 6 0 1.954947 1.175424 2.345196 5 6 0 3.290770 0.999433 2.677491 6 6 0 3.745489 -0.178021 3.253812 7 6 0 2.834774 -1.200625 3.497002 8 6 0 1.493694 -1.047767 3.164614 9 1 0 0.792487 -1.850354 3.361239 10 1 0 3.178409 -2.122930 3.949664 11 1 0 4.789810 -0.295866 3.508631 12 35 0 4.533781 2.418595 2.332481 13 1 0 1.619546 2.106851 1.907988 14 6 0 -0.859579 -0.233173 0.914766 15 1 0 -1.924970 -0.058547 0.774362 16 1 0 -0.290999 0.234602 0.105459 17 1 0 -0.642622 -1.304077 0.866847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209296 0.000000 3 C 2.370919 1.512643 0.000000 4 C 3.200791 2.514085 1.393839 0.000000 5 C 4.468012 3.785633 2.398976 1.387738 0.000000 6 C 5.029464 4.305300 2.792671 2.421454 1.387557 7 C 4.537079 3.798005 2.409366 2.783229 2.391608 8 C 3.290469 2.521210 1.393495 2.413871 2.767273 9 H 3.382550 2.725782 2.152422 3.396908 3.851002 10 H 5.366718 4.666780 3.391512 3.866564 3.373456 11 H 6.090697 5.386671 3.874054 3.399224 2.148421 12 Br 5.938286 5.368333 4.167928 2.862869 1.917844 13 H 3.231085 2.720177 2.155597 1.082220 2.147440 14 C 2.389859 1.510172 2.572315 3.457142 4.674603 15 H 2.538574 2.145594 3.494658 4.363938 5.652006 16 H 3.096740 2.143064 2.829921 3.308450 4.475421 17 H 3.104316 2.146214 2.820322 3.883401 4.904709 6 7 8 9 10 6 C 0.000000 7 C 1.390777 0.000000 8 C 2.415573 1.390088 0.000000 9 H 3.395358 2.147444 1.083743 0.000000 10 H 2.142069 1.083344 2.147218 2.472482 0.000000 11 H 1.081400 2.154272 3.398247 4.291474 2.475740 12 Br 2.865776 4.164311 4.685108 5.768842 5.007770 13 H 3.398752 3.865377 3.398023 4.295979 4.948691 14 C 5.165349 4.610006 3.356080 3.365980 5.393249 15 H 6.189997 5.601096 4.287088 4.157773 6.355211 16 H 5.135721 4.830414 3.766700 4.015107 5.689699 17 H 5.120657 4.361273 3.147900 2.929154 4.977405 11 12 13 14 15 11 H 0.000000 12 Br 2.969373 0.000000 13 H 4.287853 2.961443 0.000000 14 C 6.216724 6.174959 3.550812 0.000000 15 H 7.254021 7.090799 4.305538 1.088699 0.000000 16 H 6.138208 5.745255 3.225618 1.094109 1.789756 17 H 6.124282 6.542287 4.223247 1.093710 1.790060 16 17 16 H 0.000000 17 H 1.752394 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9037165 0.4605503 0.3983278 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.6844667574 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.07D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.022893 0.047471 -0.010494 Rot= 0.999994 -0.001032 0.002233 0.002389 Ang= -0.39 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 Symmetry not 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) = -2958.54123465 A.U. after 12 cycles NFock= 12 Conv=0.78D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000289382 0.000946746 -0.000541481 2 6 -0.000464129 -0.000951924 0.001252495 3 6 0.000117141 -0.000281090 -0.001447801 4 6 0.000090151 0.000435942 0.000842517 5 6 -0.000229276 0.000011419 0.000008510 6 6 0.000055520 0.000124946 -0.000106745 7 6 -0.000054463 -0.000122309 0.000148356 8 6 0.000206515 -0.000121336 -0.000031403 9 1 0.000030936 0.000012965 -0.000015013 10 1 -0.000013596 0.000014677 0.000022133 11 1 -0.000000043 -0.000023610 -0.000001905 12 35 -0.000039560 -0.000035799 0.000012685 13 1 -0.000002385 0.000035246 -0.000010342 14 6 0.000100151 0.000122693 -0.000118850 15 1 0.000038849 -0.000036767 0.000028908 16 1 -0.000091428 -0.000045164 -0.000020106 17 1 -0.000033766 -0.000086636 -0.000021956 ------------------------------------------------------------------- Cartesian Forces: Max 0.001447801 RMS 0.000378636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000944664 RMS 0.000176189 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-04 DEPred=-2.41D-04 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-01 DXNew= 9.2871D-01 5.4756D-01 Trust test= 9.75D-01 RLast= 1.83D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.01155 0.01685 0.01815 0.02057 Eigenvalues --- 0.02249 0.02366 0.02560 0.02632 0.02898 Eigenvalues --- 0.03089 0.05672 0.05772 0.11800 0.12486 Eigenvalues --- 0.12797 0.13765 0.14018 0.14290 0.15240 Eigenvalues --- 0.16624 0.16982 0.18966 0.20123 0.21284 Eigenvalues --- 0.21613 0.23060 0.23826 0.28951 0.31009 Eigenvalues --- 0.32731 0.33610 0.34705 0.35578 0.35760 Eigenvalues --- 0.35783 0.36058 0.36350 0.42177 0.43778 Eigenvalues --- 0.46013 0.47300 0.48558 0.880961000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.03459809D-06 EMin= 1.24853903D-03 Quartic linear search produced a step of 0.00002. Iteration 1 RMS(Cart)= 0.00201752 RMS(Int)= 0.00000286 Iteration 2 RMS(Cart)= 0.00000312 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28524 -0.00008 -0.00000 -0.00007 -0.00007 2.28517 R2 2.85848 0.00001 -0.00000 -0.00016 -0.00016 2.85832 R3 2.85381 0.00013 -0.00000 0.00049 0.00049 2.85430 R4 2.63397 0.00010 -0.00000 0.00038 0.00038 2.63436 R5 2.63332 0.00019 -0.00000 0.00025 0.00025 2.63357 R6 2.62244 -0.00022 0.00000 -0.00050 -0.00050 2.62194 R7 2.04510 0.00004 -0.00000 0.00008 0.00008 2.04518 R8 2.62210 -0.00001 0.00000 -0.00003 -0.00003 2.62208 R9 3.62420 -0.00005 -0.00000 -0.00025 -0.00025 3.62395 R10 2.62819 0.00009 -0.00000 0.00021 0.00021 2.62839 R11 2.04355 0.00000 0.00000 0.00002 0.00002 2.04356 R12 2.62688 -0.00003 0.00000 -0.00003 -0.00003 2.62685 R13 2.04722 -0.00001 0.00000 -0.00005 -0.00005 2.04717 R14 2.04798 -0.00003 0.00000 -0.00000 -0.00000 2.04797 R15 2.05734 -0.00005 -0.00000 -0.00008 -0.00008 2.05727 R16 2.06757 -0.00005 0.00000 -0.00019 -0.00019 2.06738 R17 2.06681 0.00008 -0.00000 0.00020 0.00020 2.06702 A1 2.10756 -0.00001 0.00000 -0.00002 -0.00002 2.10753 A2 2.13995 -0.00001 0.00000 -0.00020 -0.00020 2.13975 A3 2.03565 0.00002 -0.00000 0.00022 0.00022 2.03587 A4 2.08930 -0.00020 -0.00000 -0.00115 -0.00115 2.08815 A5 2.09953 0.00025 0.00000 0.00135 0.00135 2.10088 A6 2.09435 -0.00005 0.00000 -0.00020 -0.00020 2.09415 A7 2.08018 -0.00001 -0.00000 -0.00004 -0.00004 2.08015 A8 2.10367 0.00001 -0.00000 0.00005 0.00005 2.10372 A9 2.09926 -0.00001 0.00000 -0.00002 -0.00002 2.09924 A10 2.12060 0.00009 -0.00000 0.00019 0.00019 2.12079 A11 2.07941 -0.00005 0.00000 -0.00011 -0.00011 2.07929 A12 2.08317 -0.00003 0.00000 -0.00008 -0.00008 2.08310 A13 2.07370 0.00002 0.00000 0.00012 0.00012 2.07383 A14 2.10229 0.00001 -0.00000 0.00017 0.00017 2.10246 A15 2.10719 -0.00003 -0.00000 -0.00030 -0.00030 2.10690 A16 2.10491 -0.00008 -0.00000 -0.00033 -0.00033 2.10458 A17 2.08441 0.00004 -0.00000 0.00022 0.00022 2.08463 A18 2.09387 0.00003 0.00000 0.00011 0.00011 2.09397 A19 2.09255 0.00003 -0.00000 0.00024 0.00024 2.09279 A20 2.09685 -0.00000 0.00000 -0.00015 -0.00015 2.09670 A21 2.09370 -0.00002 -0.00000 -0.00010 -0.00010 2.09359 A22 1.92409 -0.00006 0.00000 -0.00079 -0.00079 1.92330 A23 1.91497 0.00014 -0.00000 0.00094 0.00094 1.91591 A24 1.91973 0.00004 0.00000 0.00053 0.00053 1.92026 A25 1.92258 -0.00004 0.00000 -0.00034 -0.00034 1.92225 A26 1.92359 -0.00004 0.00000 -0.00068 -0.00068 1.92291 A27 1.85785 -0.00003 -0.00000 0.00039 0.00039 1.85824 D1 -1.46607 0.00094 0.00000 0.00000 -0.00000 -1.46607 D2 1.67823 0.00059 0.00000 -0.00099 -0.00099 1.67723 D3 1.68338 0.00053 0.00000 0.00035 0.00035 1.68373 D4 -1.45550 0.00017 0.00000 -0.00065 -0.00064 -1.45614 D5 -0.00609 -0.00025 0.00000 -0.00408 -0.00408 -0.01017 D6 2.11428 -0.00024 0.00000 -0.00440 -0.00440 2.10987 D7 -2.13083 -0.00018 0.00000 -0.00307 -0.00307 -2.13389 D8 3.12748 0.00018 -0.00000 -0.00444 -0.00444 3.12305 D9 -1.03534 0.00018 -0.00000 -0.00476 -0.00476 -1.04010 D10 1.00274 0.00025 -0.00000 -0.00342 -0.00342 0.99932 D11 3.13709 -0.00022 0.00000 -0.00168 -0.00168 3.13541 D12 0.00801 -0.00022 0.00000 -0.00105 -0.00105 0.00696 D13 -0.00721 0.00014 -0.00000 -0.00068 -0.00068 -0.00789 D14 -3.13628 0.00014 -0.00000 -0.00006 -0.00006 -3.13634 D15 -3.13061 0.00024 -0.00000 0.00227 0.00227 -3.12834 D16 -0.00396 0.00022 -0.00000 0.00123 0.00123 -0.00273 D17 0.01370 -0.00012 0.00000 0.00127 0.00127 0.01498 D18 3.14035 -0.00014 0.00000 0.00023 0.00023 3.14058 D19 -0.00111 -0.00006 0.00000 0.00023 0.00023 -0.00088 D20 3.14150 -0.00003 0.00000 0.00024 0.00024 -3.14144 D21 3.12800 -0.00005 0.00000 -0.00039 -0.00039 3.12760 D22 -0.01257 -0.00003 -0.00000 -0.00038 -0.00038 -0.01295 D23 0.00287 -0.00004 0.00000 -0.00035 -0.00035 0.00252 D24 -3.13845 0.00001 0.00000 0.00012 0.00012 -3.13834 D25 -3.13974 -0.00007 0.00000 -0.00037 -0.00037 -3.14011 D26 0.00212 -0.00001 0.00000 0.00010 0.00010 0.00222 D27 0.00371 0.00006 -0.00000 0.00093 0.00093 0.00464 D28 -3.13803 0.00007 -0.00000 0.00066 0.00066 -3.13736 D29 -3.13815 0.00001 0.00000 0.00047 0.00047 -3.13768 D30 0.00330 0.00001 -0.00000 0.00020 0.00020 0.00350 D31 -0.01198 0.00002 -0.00000 -0.00140 -0.00140 -0.01338 D32 -3.13865 0.00003 -0.00000 -0.00037 -0.00037 -3.13902 D33 3.12975 0.00001 -0.00000 -0.00113 -0.00113 3.12862 D34 0.00308 0.00002 -0.00000 -0.00009 -0.00009 0.00299 Item Value Threshold Converged? Maximum Force 0.000250 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.008320 0.001800 NO RMS Displacement 0.002017 0.001200 NO Predicted change in Energy=-1.014513D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.162481 0.886567 3.004365 2 6 0 -0.408484 0.326244 2.242894 3 6 0 1.051172 0.143218 2.594661 4 6 0 1.955290 1.174318 2.344153 5 6 0 3.290692 0.999021 2.677402 6 6 0 3.745671 -0.177839 3.254699 7 6 0 2.835323 -1.200795 3.498407 8 6 0 1.494565 -1.048848 3.164371 9 1 0 0.793579 -1.851625 3.360997 10 1 0 3.178942 -2.122425 3.952387 11 1 0 4.789849 -0.295116 3.510397 12 35 0 4.533187 2.418461 2.332417 13 1 0 1.619803 2.105559 1.906510 14 6 0 -0.860258 -0.232171 0.914183 15 1 0 -1.926399 -0.059840 0.776997 16 1 0 -0.295402 0.238017 0.103803 17 1 0 -0.641643 -1.302746 0.864044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209260 0.000000 3 C 2.370798 1.512559 0.000000 4 C 3.199871 2.513346 1.394041 0.000000 5 C 4.466575 3.784881 2.398894 1.387473 0.000000 6 C 5.028477 4.305213 2.792679 2.421340 1.387544 7 C 4.536914 3.798743 2.409631 2.783508 2.391777 8 C 3.291098 2.522221 1.393625 2.414020 2.767124 9 H 3.383940 2.727311 2.152446 3.397039 3.850851 10 H 5.366631 4.667759 3.391749 3.866814 3.373647 11 H 6.089554 5.386587 3.874070 3.399130 2.148521 12 Br 5.936232 5.367076 4.167726 2.862444 1.917713 13 H 3.229911 2.719019 2.155846 1.082262 2.147224 14 C 2.389932 1.510430 2.572641 3.456925 4.674950 15 H 2.537800 2.145223 3.494433 4.364245 5.652501 16 H 3.096079 2.143894 2.833129 3.310807 4.479130 17 H 3.105695 2.146905 2.819835 3.882091 4.904045 6 7 8 9 10 6 C 0.000000 7 C 1.390886 0.000000 8 C 2.415428 1.390072 0.000000 9 H 3.395247 2.147366 1.083740 0.000000 10 H 2.142280 1.083316 2.147245 2.472454 0.000000 11 H 1.081408 2.154198 3.398050 4.291295 2.475770 12 Br 2.865583 4.164287 4.684827 5.768560 5.007787 13 H 3.398652 3.865695 3.398261 4.296217 4.948977 14 C 5.166773 4.612348 3.357901 3.368190 5.396191 15 H 6.190744 5.601950 4.287271 4.157624 6.356246 16 H 5.141143 4.836833 3.771881 4.020174 5.696872 17 H 5.121442 4.363434 3.149501 2.931878 4.980623 11 12 13 14 15 11 H 0.000000 12 Br 2.969345 0.000000 13 H 4.287760 2.960931 0.000000 14 C 6.218359 6.174665 3.549703 0.000000 15 H 7.254986 7.091373 4.305845 1.088658 0.000000 16 H 6.144013 5.747724 3.225752 1.094008 1.789430 17 H 6.125325 6.540823 4.221068 1.093818 1.789690 16 17 16 H 0.000000 17 H 1.752655 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9025002 0.4607230 0.3984010 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.6989578875 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.07D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000204 -0.000567 -0.000209 Rot= 1.000000 0.000023 0.000017 -0.000011 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) = -2958.54123571 A.U. after 9 cycles NFock= 9 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000291364 0.000981616 -0.000530488 2 6 -0.000467957 -0.001230700 0.001109717 3 6 0.000339605 -0.000118683 -0.001461945 4 6 -0.000141715 0.000363644 0.000884982 5 6 -0.000044129 -0.000037905 0.000004265 6 6 0.000030151 0.000007250 0.000003531 7 6 -0.000015236 0.000020192 -0.000006127 8 6 0.000004511 -0.000039378 0.000007112 9 1 0.000019292 0.000013383 -0.000006557 10 1 -0.000001533 0.000000239 0.000003947 11 1 -0.000000350 0.000006330 -0.000006026 12 35 0.000013159 0.000008999 -0.000001862 13 1 -0.000006053 0.000003946 0.000003711 14 6 -0.000034143 0.000021829 0.000012979 15 1 0.000000193 0.000005212 -0.000014597 16 1 -0.000005823 -0.000008665 -0.000008591 17 1 0.000018665 0.000002689 0.000005948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001461945 RMS 0.000383674 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000954058 RMS 0.000166363 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-06 DEPred=-1.01D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 9.2871D-01 3.3738D-02 Trust test= 1.05D+00 RLast= 1.12D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00123 0.01161 0.01676 0.01820 0.02053 Eigenvalues --- 0.02252 0.02364 0.02554 0.02632 0.02895 Eigenvalues --- 0.03110 0.05715 0.05893 0.11818 0.12481 Eigenvalues --- 0.12781 0.13551 0.14066 0.14296 0.15119 Eigenvalues --- 0.16408 0.16729 0.18990 0.20150 0.21344 Eigenvalues --- 0.21903 0.22981 0.23842 0.28626 0.30952 Eigenvalues --- 0.32749 0.33610 0.34704 0.35598 0.35764 Eigenvalues --- 0.35844 0.36099 0.36279 0.41931 0.42986 Eigenvalues --- 0.46158 0.47188 0.48553 0.878021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.69008482D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12535 -0.12535 Iteration 1 RMS(Cart)= 0.00024839 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28517 -0.00006 -0.00001 -0.00005 -0.00006 2.28511 R2 2.85832 0.00003 -0.00002 0.00010 0.00008 2.85841 R3 2.85430 0.00000 0.00006 -0.00007 -0.00001 2.85429 R4 2.63436 0.00000 0.00005 -0.00001 0.00004 2.63439 R5 2.63357 0.00002 0.00003 -0.00000 0.00003 2.63360 R6 2.62194 -0.00002 -0.00006 -0.00001 -0.00007 2.62188 R7 2.04518 0.00000 0.00001 0.00000 0.00001 2.04519 R8 2.62208 -0.00002 -0.00000 -0.00002 -0.00003 2.62205 R9 3.62395 0.00002 -0.00003 0.00014 0.00011 3.62406 R10 2.62839 0.00000 0.00003 -0.00002 0.00001 2.62840 R11 2.04356 -0.00000 0.00000 -0.00001 -0.00001 2.04356 R12 2.62685 0.00000 -0.00000 0.00001 0.00001 2.62686 R13 2.04717 0.00000 -0.00001 0.00001 0.00000 2.04717 R14 2.04797 -0.00002 -0.00000 -0.00005 -0.00005 2.04792 R15 2.05727 0.00000 -0.00001 0.00001 -0.00000 2.05726 R16 2.06738 -0.00000 -0.00002 0.00003 0.00001 2.06738 R17 2.06702 0.00000 0.00003 -0.00001 0.00001 2.06703 A1 2.10753 -0.00003 -0.00000 -0.00012 -0.00012 2.10741 A2 2.13975 -0.00000 -0.00003 0.00001 -0.00001 2.13974 A3 2.03587 0.00003 0.00003 0.00011 0.00014 2.03601 A4 2.08815 -0.00003 -0.00014 -0.00003 -0.00017 2.08798 A5 2.10088 0.00004 0.00017 0.00006 0.00023 2.10111 A6 2.09415 -0.00001 -0.00002 -0.00003 -0.00006 2.09409 A7 2.08015 0.00001 -0.00000 0.00002 0.00002 2.08016 A8 2.10372 -0.00001 0.00001 -0.00005 -0.00004 2.10368 A9 2.09924 0.00000 -0.00000 0.00002 0.00002 2.09926 A10 2.12079 0.00002 0.00002 0.00005 0.00007 2.12087 A11 2.07929 -0.00000 -0.00001 0.00000 -0.00001 2.07928 A12 2.08310 -0.00002 -0.00001 -0.00005 -0.00006 2.08303 A13 2.07383 -0.00002 0.00002 -0.00010 -0.00009 2.07374 A14 2.10246 0.00000 0.00002 -0.00001 0.00001 2.10247 A15 2.10690 0.00002 -0.00004 0.00011 0.00007 2.10697 A16 2.10458 0.00001 -0.00004 0.00010 0.00006 2.10463 A17 2.08463 -0.00001 0.00003 -0.00004 -0.00001 2.08462 A18 2.09397 -0.00001 0.00001 -0.00006 -0.00004 2.09393 A19 2.09279 -0.00001 0.00003 -0.00004 -0.00001 2.09278 A20 2.09670 0.00001 -0.00002 0.00006 0.00004 2.09673 A21 2.09359 -0.00000 -0.00001 -0.00002 -0.00003 2.09356 A22 1.92330 0.00002 -0.00010 0.00022 0.00012 1.92342 A23 1.91591 0.00002 0.00012 -0.00006 0.00006 1.91597 A24 1.92026 -0.00002 0.00007 -0.00015 -0.00008 1.92018 A25 1.92225 -0.00002 -0.00004 -0.00006 -0.00010 1.92215 A26 1.92291 0.00001 -0.00009 0.00018 0.00010 1.92301 A27 1.85824 -0.00001 0.00005 -0.00015 -0.00010 1.85814 D1 -1.46607 0.00095 -0.00000 0.00000 -0.00000 -1.46608 D2 1.67723 0.00061 -0.00012 0.00029 0.00016 1.67740 D3 1.68373 0.00051 0.00004 -0.00015 -0.00011 1.68362 D4 -1.45614 0.00017 -0.00008 0.00014 0.00006 -1.45609 D5 -0.01017 -0.00023 -0.00051 -0.00012 -0.00064 -0.01080 D6 2.10987 -0.00022 -0.00055 -0.00009 -0.00065 2.10923 D7 -2.13389 -0.00023 -0.00038 -0.00040 -0.00078 -2.13468 D8 3.12305 0.00023 -0.00056 0.00003 -0.00052 3.12252 D9 -1.04010 0.00023 -0.00060 0.00006 -0.00054 -1.04063 D10 0.99932 0.00022 -0.00043 -0.00024 -0.00067 0.99865 D11 3.13541 -0.00018 -0.00021 0.00029 0.00008 3.13550 D12 0.00696 -0.00020 -0.00013 0.00035 0.00022 0.00718 D13 -0.00789 0.00016 -0.00009 0.00001 -0.00008 -0.00797 D14 -3.13634 0.00014 -0.00001 0.00006 0.00005 -3.13629 D15 -3.12834 0.00018 0.00028 -0.00027 0.00001 -3.12833 D16 -0.00273 0.00020 0.00015 -0.00016 -0.00001 -0.00274 D17 0.01498 -0.00016 0.00016 0.00002 0.00018 0.01515 D18 3.14058 -0.00014 0.00003 0.00013 0.00016 3.14074 D19 -0.00088 -0.00006 0.00003 -0.00005 -0.00002 -0.00090 D20 -3.14144 -0.00004 0.00003 -0.00004 -0.00001 -3.14145 D21 3.12760 -0.00005 -0.00005 -0.00011 -0.00016 3.12745 D22 -0.01295 -0.00002 -0.00005 -0.00010 -0.00014 -0.01309 D23 0.00252 -0.00003 -0.00004 0.00007 0.00003 0.00255 D24 -3.13834 0.00001 0.00001 -0.00002 -0.00000 -3.13834 D25 -3.14011 -0.00005 -0.00005 0.00006 0.00001 -3.14010 D26 0.00222 -0.00001 0.00001 -0.00003 -0.00002 0.00220 D27 0.00464 0.00003 0.00012 -0.00004 0.00007 0.00472 D28 -3.13736 0.00005 0.00008 -0.00004 0.00004 -3.13732 D29 -3.13768 -0.00001 0.00006 0.00004 0.00010 -3.13758 D30 0.00350 0.00001 0.00002 0.00005 0.00007 0.00357 D31 -0.01338 0.00006 -0.00018 0.00000 -0.00018 -0.01356 D32 -3.13902 0.00004 -0.00005 -0.00011 -0.00016 -3.13918 D33 3.12862 0.00004 -0.00014 -0.00000 -0.00015 3.12848 D34 0.00299 0.00002 -0.00001 -0.00012 -0.00013 0.00286 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000248 0.001200 YES Predicted change in Energy=-3.126690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = -0.0001 ! ! R2 R(2,3) 1.5126 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5104 -DE/DX = 0.0 ! ! R4 R(3,4) 1.394 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3936 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0823 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3875 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9177 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0887 -DE/DX = 0.0 ! ! R16 R(14,16) 1.094 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7527 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.5987 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.6468 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.6423 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.3716 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9861 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1836 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.5345 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.2776 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5126 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1348 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3526 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8215 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4623 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7162 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5834 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4408 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9758 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9078 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.1318 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.9541 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.1968 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.7733 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.0229 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1366 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1749 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4694 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -83.9999 -DE/DX = 0.001 ! ! D2 D(1,2,3,8) 96.0984 -DE/DX = 0.0006 ! ! D3 D(14,2,3,4) 96.4707 -DE/DX = 0.0005 ! ! D4 D(14,2,3,8) -83.431 -DE/DX = 0.0002 ! ! D5 D(1,2,14,15) -0.5826 -DE/DX = -0.0002 ! ! D6 D(1,2,14,16) 120.8869 -DE/DX = -0.0002 ! ! D7 D(1,2,14,17) -122.2631 -DE/DX = -0.0002 ! ! D8 D(3,2,14,15) 178.9373 -DE/DX = 0.0002 ! ! D9 D(3,2,14,16) -59.5932 -DE/DX = 0.0002 ! ! D10 D(3,2,14,17) 57.2568 -DE/DX = 0.0002 ! ! D11 D(2,3,4,5) 179.6458 -DE/DX = -0.0002 ! ! D12 D(2,3,4,13) 0.3988 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -0.4521 -DE/DX = 0.0002 ! ! D14 D(8,3,4,13) -179.6992 -DE/DX = 0.0001 ! ! D15 D(2,3,8,7) -179.2406 -DE/DX = 0.0002 ! ! D16 D(2,3,8,9) -0.1566 -DE/DX = 0.0002 ! ! D17 D(4,3,8,7) 0.8581 -DE/DX = -0.0002 ! ! D18 D(4,3,8,9) 179.9421 -DE/DX = -0.0001 ! ! D19 D(3,4,5,6) -0.0505 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) -179.9911 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.1986 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.742 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1446 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.8134 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.9149 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.127 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.266 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.7576 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.7761 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.2003 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.7668 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) -179.8525 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.2569 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.1712 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01410099 RMS(Int)= 0.00899518 Iteration 2 RMS(Cart)= 0.00019545 RMS(Int)= 0.00899397 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00899397 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899397 Iteration 1 RMS(Cart)= 0.00809338 RMS(Int)= 0.00517465 Iteration 2 RMS(Cart)= 0.00465007 RMS(Int)= 0.00577209 Iteration 3 RMS(Cart)= 0.00267274 RMS(Int)= 0.00655809 Iteration 4 RMS(Cart)= 0.00153660 RMS(Int)= 0.00710955 Iteration 5 RMS(Cart)= 0.00088355 RMS(Int)= 0.00745186 Iteration 6 RMS(Cart)= 0.00050809 RMS(Int)= 0.00765584 Iteration 7 RMS(Cart)= 0.00029220 RMS(Int)= 0.00777531 Iteration 8 RMS(Cart)= 0.00016805 RMS(Int)= 0.00784469 Iteration 9 RMS(Cart)= 0.00009665 RMS(Int)= 0.00788481 Iteration 10 RMS(Cart)= 0.00005558 RMS(Int)= 0.00790796 Iteration 11 RMS(Cart)= 0.00003197 RMS(Int)= 0.00792130 Iteration 12 RMS(Cart)= 0.00001839 RMS(Int)= 0.00792897 Iteration 13 RMS(Cart)= 0.00001057 RMS(Int)= 0.00793339 Iteration 14 RMS(Cart)= 0.00000608 RMS(Int)= 0.00793593 Iteration 15 RMS(Cart)= 0.00000350 RMS(Int)= 0.00793739 Iteration 16 RMS(Cart)= 0.00000201 RMS(Int)= 0.00793824 Iteration 17 RMS(Cart)= 0.00000116 RMS(Int)= 0.00793872 Iteration 18 RMS(Cart)= 0.00000067 RMS(Int)= 0.00793900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.130322 0.957476 2.969011 2 6 0 -0.402571 0.330060 2.234513 3 6 0 1.059516 0.139069 2.571879 4 6 0 1.959831 1.180228 2.350204 5 6 0 3.293243 1.006468 2.692004 6 6 0 3.748922 -0.175704 3.257579 7 6 0 2.840334 -1.203987 3.484457 8 6 0 1.501671 -1.053637 3.141431 9 1 0 0.801491 -1.859245 3.329013 10 1 0 3.183254 -2.127871 3.934373 11 1 0 4.791317 -0.291306 3.521187 12 35 0 4.531395 2.437224 2.379181 13 1 0 1.623047 2.117292 1.926163 14 6 0 -0.876974 -0.252087 0.923958 15 1 0 -1.937736 -0.050252 0.785029 16 1 0 -0.300808 0.176373 0.098423 17 1 0 -0.692205 -1.330102 0.904284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209446 0.000000 3 C 2.371265 1.512611 0.000000 4 C 3.159365 2.513387 1.394174 0.000000 5 C 4.432501 3.784953 2.399239 1.387446 0.000000 6 C 5.017409 4.305503 2.793237 2.421306 1.387461 7 C 4.550134 3.798960 2.409961 2.783217 2.391489 8 C 3.316880 2.522549 1.393713 2.413732 2.766902 9 H 3.434446 2.727774 2.152460 3.396794 3.850573 10 H 5.390569 4.667879 3.392000 3.866506 3.373375 11 H 6.077019 5.386845 3.874628 3.399106 2.148484 12 Br 5.881547 5.367038 4.168045 2.862485 1.917796 13 H 3.164451 2.718898 2.155895 1.082277 2.147090 14 C 2.389449 1.510466 2.572671 3.483269 4.701133 15 H 2.537166 2.145314 3.494595 4.376630 5.667130 16 H 3.088445 2.144028 2.823094 3.344957 4.509205 17 H 3.112564 2.146983 2.829816 3.927561 4.953716 6 7 8 9 10 6 C 0.000000 7 C 1.390818 0.000000 8 C 2.415449 1.390069 0.000000 9 H 3.395108 2.147185 1.083717 0.000000 10 H 2.142192 1.083319 2.147198 2.472127 0.000000 11 H 1.081406 2.154221 3.398107 4.291161 2.475795 12 Br 2.865525 4.164101 4.684695 5.768362 5.007614 13 H 3.398506 3.865354 3.397999 4.296020 4.948592 14 C 5.181750 4.613095 3.349271 3.344322 5.391346 15 H 6.202203 5.607850 4.288232 4.153032 6.360771 16 H 5.148256 4.820518 3.744563 3.974357 5.671220 17 H 5.156960 4.376303 3.145529 2.896624 4.983679 11 12 13 14 15 11 H 0.000000 12 Br 2.969278 0.000000 13 H 4.287584 2.960755 0.000000 14 C 6.235114 6.212931 3.587266 0.000000 15 H 7.268069 7.111858 4.321992 1.088695 0.000000 16 H 6.153354 5.802025 3.287708 1.094099 1.789503 17 H 6.164113 6.607122 4.276582 1.093912 1.789857 16 17 16 H 0.000000 17 H 1.752732 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8988353 0.4617496 0.3984051 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7336337464 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.05D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.036081 0.050675 -0.017826 Rot= 0.999989 -0.003584 0.003122 -0.000429 Ang= -0.55 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) = -2958.54137168 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000347265 -0.000580338 0.000251771 2 6 0.000887823 0.003768769 -0.002631208 3 6 -0.000665435 -0.000698697 0.002418384 4 6 -0.000209168 0.000408113 0.000164281 5 6 -0.000188120 -0.000020921 -0.000262634 6 6 -0.000038849 -0.000047931 0.000220479 7 6 0.000036145 -0.000120365 0.000169866 8 6 0.000456467 -0.000441524 -0.001292155 9 1 0.000062427 -0.000096614 -0.000118334 10 1 0.000011939 0.000015658 0.000041900 11 1 0.000009982 -0.000027511 -0.000050495 12 35 -0.000021720 -0.000031334 -0.000011741 13 1 -0.000099029 -0.000081801 0.000030644 14 6 -0.000554360 -0.001980521 0.001039623 15 1 0.000007713 -0.000120651 0.000017077 16 1 0.000100154 0.000165562 0.000392175 17 1 -0.000143234 -0.000109895 -0.000379632 ------------------------------------------------------------------- Cartesian Forces: Max 0.003768769 RMS 0.000857182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001713098 RMS 0.000373517 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00123 0.01161 0.01675 0.01820 0.02052 Eigenvalues --- 0.02253 0.02364 0.02555 0.02632 0.02896 Eigenvalues --- 0.03108 0.05715 0.05893 0.11820 0.12483 Eigenvalues --- 0.12782 0.13545 0.14067 0.14297 0.15118 Eigenvalues --- 0.16408 0.16729 0.18993 0.20144 0.21342 Eigenvalues --- 0.21904 0.22981 0.23821 0.28617 0.30948 Eigenvalues --- 0.32732 0.33611 0.34701 0.35596 0.35764 Eigenvalues --- 0.35838 0.36094 0.36279 0.41928 0.42985 Eigenvalues --- 0.46154 0.47187 0.48552 0.878021000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.49912641D-04 EMin= 1.23120138D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04023379 RMS(Int)= 0.00067439 Iteration 2 RMS(Cart)= 0.00106179 RMS(Int)= 0.00012743 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00012743 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28552 -0.00036 0.00000 -0.00014 -0.00014 2.28538 R2 2.85842 -0.00019 0.00000 -0.00140 -0.00140 2.85702 R3 2.85437 0.00005 0.00000 0.00042 0.00042 2.85478 R4 2.63461 -0.00020 0.00000 0.00003 0.00007 2.63468 R5 2.63374 0.00016 0.00000 0.00009 0.00013 2.63387 R6 2.62189 -0.00014 0.00000 -0.00038 -0.00038 2.62152 R7 2.04521 -0.00005 0.00000 -0.00023 -0.00023 2.04498 R8 2.62192 0.00021 0.00000 0.00037 0.00033 2.62225 R9 3.62411 -0.00004 0.00000 -0.00015 -0.00015 3.62396 R10 2.62826 -0.00002 0.00000 0.00013 0.00008 2.62835 R11 2.04356 0.00000 0.00000 0.00000 0.00000 2.04357 R12 2.62685 0.00001 0.00000 0.00007 0.00006 2.62691 R13 2.04718 0.00001 0.00000 -0.00002 -0.00002 2.04716 R14 2.04793 0.00001 0.00000 0.00006 0.00006 2.04799 R15 2.05733 -0.00003 0.00000 -0.00012 -0.00012 2.05721 R16 2.06755 -0.00018 0.00000 -0.00019 -0.00019 2.06736 R17 2.06719 0.00009 0.00000 -0.00032 -0.00032 2.06687 A1 2.10793 -0.00056 0.00000 0.00085 0.00040 2.10833 A2 2.13871 0.00028 0.00000 0.00098 0.00052 2.13923 A3 2.03581 0.00033 0.00000 0.00017 -0.00028 2.03553 A4 2.08799 -0.00083 0.00000 -0.00168 -0.00218 2.08581 A5 2.10117 0.00070 0.00000 0.00261 0.00212 2.10328 A6 2.09346 0.00014 0.00000 0.00080 0.00047 2.09393 A7 2.08051 -0.00013 0.00000 -0.00041 -0.00033 2.08018 A8 2.10359 -0.00006 0.00000 -0.00146 -0.00150 2.10209 A9 2.09904 0.00019 0.00000 0.00183 0.00179 2.10083 A10 2.12089 0.00008 0.00000 -0.00002 -0.00002 2.12087 A11 2.07928 -0.00005 0.00000 0.00027 0.00027 2.07955 A12 2.08302 -0.00003 0.00000 -0.00025 -0.00024 2.08277 A13 2.07360 0.00005 0.00000 0.00036 0.00029 2.07390 A14 2.10253 -0.00002 0.00000 -0.00014 -0.00012 2.10241 A15 2.10704 -0.00003 0.00000 -0.00019 -0.00016 2.10688 A16 2.10470 -0.00015 0.00000 -0.00026 -0.00029 2.10441 A17 2.08459 0.00006 0.00000 0.00010 0.00011 2.08470 A18 2.09390 0.00009 0.00000 0.00016 0.00017 2.09407 A19 2.09315 0.00001 0.00000 -0.00038 -0.00033 2.09283 A20 2.09662 0.00005 0.00000 0.00093 0.00090 2.09752 A21 2.09333 -0.00006 0.00000 -0.00061 -0.00064 2.09269 A22 1.92334 0.00006 0.00000 -0.00064 -0.00064 1.92270 A23 1.91595 -0.00072 0.00000 -0.00101 -0.00101 1.91495 A24 1.92023 0.00071 0.00000 0.00216 0.00216 1.92239 A25 1.92220 0.00020 0.00000 -0.00049 -0.00049 1.92170 A26 1.92301 -0.00026 0.00000 -0.00018 -0.00018 1.92283 A27 1.85813 -0.00000 0.00000 0.00019 0.00019 1.85833 D1 -1.36136 0.00014 0.00000 0.00000 0.00001 -1.36135 D2 1.74414 0.00052 0.00000 0.05530 0.05530 1.79944 D3 1.74017 0.00133 0.00000 0.05470 0.05470 1.79487 D4 -1.43752 0.00171 0.00000 0.11000 0.11000 -1.32752 D5 -0.03535 0.00068 0.00000 0.01680 0.01679 -0.01856 D6 2.08469 0.00050 0.00000 0.01511 0.01511 2.09980 D7 -2.15920 0.00049 0.00000 0.01602 0.01602 -2.14318 D8 -3.13611 -0.00052 0.00000 -0.03895 -0.03895 3.10812 D9 -1.01607 -0.00070 0.00000 -0.04064 -0.04064 -1.05671 D10 1.02322 -0.00071 0.00000 -0.03973 -0.03973 0.98349 D11 3.11543 0.00021 0.00000 0.03382 0.03376 -3.13400 D12 -0.01525 0.00021 0.00000 0.03708 0.03703 0.02178 D13 0.00977 -0.00018 0.00000 -0.02127 -0.02126 -0.01150 D14 -3.12090 -0.00018 0.00000 -0.01801 -0.01800 -3.13890 D15 -3.10808 -0.00009 0.00000 -0.02782 -0.02788 -3.13596 D16 0.01986 -0.00013 0.00000 -0.03263 -0.03268 -0.01283 D17 -0.00269 0.00027 0.00000 0.02760 0.02761 0.02492 D18 3.12524 0.00023 0.00000 0.02279 0.02281 -3.13513 D19 -0.00793 -0.00002 0.00000 0.00379 0.00377 -0.00415 D20 3.13701 0.00001 0.00000 0.00185 0.00185 3.13886 D21 3.12277 -0.00002 0.00000 0.00052 0.00049 3.12326 D22 -0.01548 0.00001 0.00000 -0.00142 -0.00144 -0.01691 D23 -0.00110 0.00013 0.00000 0.00734 0.00734 0.00625 D24 -3.13719 0.00001 0.00000 0.00132 0.00132 -3.13587 D25 3.13714 0.00010 0.00000 0.00928 0.00928 -3.13676 D26 0.00105 -0.00002 0.00000 0.00326 0.00325 0.00430 D27 0.00835 -0.00004 0.00000 -0.00099 -0.00098 0.00737 D28 -3.13135 -0.00010 0.00000 -0.00627 -0.00627 -3.13762 D29 -3.13875 0.00008 0.00000 0.00505 0.00506 -3.13370 D30 0.00473 0.00002 0.00000 -0.00023 -0.00023 0.00450 D31 -0.00649 -0.00016 0.00000 -0.01642 -0.01643 -0.02292 D32 -3.13445 -0.00012 0.00000 -0.01163 -0.01165 3.13709 D33 3.13320 -0.00010 0.00000 -0.01111 -0.01111 3.12209 D34 0.00524 -0.00006 0.00000 -0.00632 -0.00633 -0.00109 Item Value Threshold Converged? Maximum Force 0.001689 0.000450 NO RMS Force 0.000375 0.000300 NO Maximum Displacement 0.131266 0.001800 NO RMS Displacement 0.040092 0.001200 NO Predicted change in Energy=-2.319379D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.136832 1.010144 2.933424 2 6 0 -0.398829 0.370377 2.220238 3 6 0 1.054070 0.172459 2.588564 4 6 0 1.964027 1.206683 2.373654 5 6 0 3.297203 1.014616 2.705623 6 6 0 3.744074 -0.180681 3.250699 7 6 0 2.828375 -1.206730 3.458578 8 6 0 1.490920 -1.040593 3.117993 9 1 0 0.787516 -1.848816 3.280814 10 1 0 3.165658 -2.142818 3.886992 11 1 0 4.786414 -0.310034 3.508068 12 35 0 4.548760 2.436265 2.405367 13 1 0 1.632681 2.152471 1.965294 14 6 0 -0.868432 -0.283683 0.942017 15 1 0 -1.932126 -0.103091 0.796916 16 1 0 -0.300773 0.112110 0.094700 17 1 0 -0.669303 -1.358678 0.973747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209373 0.000000 3 C 2.370800 1.511870 0.000000 4 C 3.157102 2.511182 1.394212 0.000000 5 C 4.439885 3.783027 2.398870 1.387246 0.000000 6 C 5.034081 4.304551 2.792715 2.421272 1.387637 7 C 4.573093 3.799421 2.409823 2.783653 2.391886 8 C 3.338363 2.523481 1.393783 2.414151 2.767055 9 H 3.463732 2.730760 2.153094 3.397527 3.850794 10 H 5.418660 4.669024 3.391936 3.866946 3.373770 11 H 6.095731 5.385928 3.874104 3.399000 2.148573 12 Br 5.885458 5.364774 4.167881 2.862467 1.917715 13 H 3.148394 2.714386 2.154925 1.082156 2.147890 14 C 2.389922 1.510685 2.572003 3.506223 4.706209 15 H 2.537016 2.144998 3.493322 4.402456 5.677879 16 H 3.092541 2.143414 2.838767 3.394266 4.536173 17 H 3.109699 2.148610 2.814610 3.933858 4.936100 6 7 8 9 10 6 C 0.000000 7 C 1.390861 0.000000 8 C 2.415318 1.390103 0.000000 9 H 3.394822 2.146854 1.083749 0.000000 10 H 2.142292 1.083309 2.147325 2.471730 0.000000 11 H 1.081409 2.154166 3.397964 4.290767 2.475789 12 Br 2.865398 4.164179 4.684737 5.768472 5.007612 13 H 3.399094 3.865723 3.397715 4.295950 4.948984 14 C 5.159054 4.566342 3.297625 3.265237 5.329460 15 H 6.184361 5.564606 4.240702 4.075997 6.300513 16 H 5.138759 4.779810 3.698539 3.896270 5.610911 17 H 5.103928 4.293160 3.060316 2.772204 4.879426 11 12 13 14 15 11 H 0.000000 12 Br 2.968937 0.000000 13 H 4.288370 2.962721 0.000000 14 C 6.209879 6.235822 3.638339 0.000000 15 H 7.247893 7.144041 4.377273 1.088629 0.000000 16 H 6.140746 5.853105 3.376454 1.093999 1.789058 17 H 6.106332 6.609031 4.313984 1.093742 1.789550 16 17 16 H 0.000000 17 H 1.752642 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9130142 0.4605350 0.3976228 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7220438278 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.025442 0.043571 -0.013458 Rot= 0.999994 -0.001018 0.002476 0.002150 Ang= -0.39 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 Symmetry not 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) = -2958.54159270 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000456768 0.002029525 -0.001102142 2 6 -0.000745807 -0.002506821 0.002422555 3 6 0.000611743 -0.000248800 -0.003193288 4 6 -0.000367184 0.000705612 0.001845823 5 6 0.000032567 0.000053409 0.000012972 6 6 -0.000015387 -0.000010412 0.000004721 7 6 -0.000043803 -0.000031534 -0.000000685 8 6 0.000118226 -0.000020518 0.000052374 9 1 0.000013651 0.000021229 0.000016749 10 1 0.000009875 -0.000005182 -0.000006434 11 1 0.000001412 0.000000700 0.000000588 12 35 0.000000292 -0.000000344 -0.000003409 13 1 -0.000007722 -0.000016424 -0.000011994 14 6 -0.000033875 -0.000032009 -0.000005871 15 1 0.000007698 0.000003869 0.000000139 16 1 -0.000008327 0.000006030 -0.000006823 17 1 -0.000030127 0.000051670 -0.000025274 ------------------------------------------------------------------- Cartesian Forces: Max 0.003193288 RMS 0.000803878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001950606 RMS 0.000340992 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.21D-04 DEPred=-2.32D-04 R= 9.53D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 9.2871D-01 5.2746D-01 Trust test= 9.53D-01 RLast= 1.76D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.01235 0.01678 0.01819 0.02054 Eigenvalues --- 0.02251 0.02364 0.02555 0.02633 0.02896 Eigenvalues --- 0.03122 0.05713 0.05889 0.11816 0.12481 Eigenvalues --- 0.12775 0.13566 0.13999 0.14280 0.15118 Eigenvalues --- 0.16378 0.16723 0.18961 0.20146 0.21336 Eigenvalues --- 0.21899 0.22982 0.23843 0.28615 0.30947 Eigenvalues --- 0.32749 0.33614 0.34705 0.35598 0.35764 Eigenvalues --- 0.35845 0.36100 0.36279 0.41935 0.42986 Eigenvalues --- 0.46158 0.47176 0.48553 0.878251000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.45349147D-07 EMin= 1.23227737D-03 Quartic linear search produced a step of -0.02474. Iteration 1 RMS(Cart)= 0.00205791 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000210 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28538 0.00014 0.00000 0.00022 0.00023 2.28561 R2 2.85702 -0.00003 0.00003 -0.00031 -0.00027 2.85675 R3 2.85478 0.00004 -0.00001 0.00007 0.00006 2.85484 R4 2.63468 0.00001 -0.00000 0.00011 0.00010 2.63478 R5 2.63387 0.00007 -0.00000 0.00013 0.00013 2.63399 R6 2.62152 0.00002 0.00001 0.00000 0.00001 2.62153 R7 2.04498 -0.00001 0.00001 -0.00002 -0.00001 2.04496 R8 2.62225 0.00002 -0.00001 0.00004 0.00003 2.62229 R9 3.62396 0.00000 0.00000 0.00002 0.00002 3.62398 R10 2.62835 0.00001 -0.00000 0.00005 0.00005 2.62840 R11 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R12 2.62691 -0.00003 -0.00000 -0.00010 -0.00010 2.62681 R13 2.04716 0.00000 0.00000 0.00001 0.00001 2.04716 R14 2.04799 -0.00002 -0.00000 -0.00006 -0.00006 2.04793 R15 2.05721 -0.00001 0.00000 -0.00002 -0.00002 2.05719 R16 2.06736 0.00000 0.00000 0.00003 0.00003 2.06739 R17 2.06687 -0.00006 0.00001 -0.00018 -0.00017 2.06671 A1 2.10833 -0.00005 -0.00001 -0.00040 -0.00040 2.10793 A2 2.13923 -0.00008 -0.00001 -0.00045 -0.00045 2.13878 A3 2.03553 0.00014 0.00001 0.00085 0.00087 2.03640 A4 2.08581 -0.00009 0.00005 -0.00076 -0.00069 2.08512 A5 2.10328 0.00014 -0.00005 0.00098 0.00093 2.10422 A6 2.09393 -0.00004 -0.00001 -0.00021 -0.00021 2.09372 A7 2.08018 0.00003 0.00001 0.00017 0.00018 2.08036 A8 2.10209 -0.00003 0.00004 -0.00022 -0.00019 2.10190 A9 2.10083 -0.00000 -0.00004 0.00005 0.00001 2.10084 A10 2.12087 -0.00002 0.00000 -0.00011 -0.00011 2.12076 A11 2.07955 0.00001 -0.00001 0.00007 0.00006 2.07961 A12 2.08277 0.00001 0.00001 0.00004 0.00005 2.08282 A13 2.07390 0.00002 -0.00001 0.00004 0.00004 2.07394 A14 2.10241 -0.00001 0.00000 -0.00002 -0.00002 2.10239 A15 2.10688 -0.00001 0.00000 -0.00002 -0.00002 2.10686 A16 2.10441 -0.00001 0.00001 -0.00001 -0.00001 2.10440 A17 2.08470 -0.00000 -0.00000 -0.00002 -0.00002 2.08468 A18 2.09407 0.00001 -0.00000 0.00004 0.00003 2.09410 A19 2.09283 0.00002 0.00001 0.00012 0.00012 2.09295 A20 2.09752 -0.00001 -0.00002 -0.00005 -0.00007 2.09744 A21 2.09269 -0.00002 0.00002 -0.00007 -0.00005 2.09264 A22 1.92270 -0.00002 0.00002 -0.00028 -0.00027 1.92244 A23 1.91495 0.00000 0.00002 -0.00015 -0.00012 1.91482 A24 1.92239 0.00005 -0.00005 0.00071 0.00066 1.92305 A25 1.92170 -0.00001 0.00001 -0.00026 -0.00024 1.92146 A26 1.92283 -0.00002 0.00000 -0.00008 -0.00007 1.92275 A27 1.85833 -0.00001 -0.00000 0.00006 0.00006 1.85838 D1 -1.36135 0.00195 -0.00000 0.00000 -0.00000 -1.36136 D2 1.79944 0.00123 -0.00137 -0.00049 -0.00185 1.79758 D3 1.79487 0.00103 -0.00135 -0.00009 -0.00145 1.79343 D4 -1.32752 0.00030 -0.00272 -0.00058 -0.00330 -1.33082 D5 -0.01856 -0.00046 -0.00042 -0.00098 -0.00139 -0.01995 D6 2.09980 -0.00048 -0.00037 -0.00157 -0.00195 2.09785 D7 -2.14318 -0.00046 -0.00040 -0.00116 -0.00156 -2.14474 D8 3.10812 0.00048 0.00096 -0.00088 0.00008 3.10820 D9 -1.05671 0.00046 0.00101 -0.00148 -0.00047 -1.05718 D10 0.98349 0.00048 0.00098 -0.00107 -0.00009 0.98340 D11 -3.13400 -0.00039 -0.00084 -0.00074 -0.00157 -3.13557 D12 0.02178 -0.00044 -0.00092 -0.00095 -0.00187 0.01992 D13 -0.01150 0.00033 0.00053 -0.00024 0.00028 -0.01121 D14 -3.13890 0.00029 0.00045 -0.00046 -0.00001 -3.13891 D15 -3.13596 0.00039 0.00069 0.00057 0.00126 -3.13470 D16 -0.01283 0.00043 0.00081 0.00027 0.00108 -0.01175 D17 0.02492 -0.00034 -0.00068 0.00009 -0.00060 0.02432 D18 -3.13513 -0.00030 -0.00056 -0.00021 -0.00078 -3.13591 D19 -0.00415 -0.00013 -0.00009 0.00018 0.00009 -0.00406 D20 3.13886 -0.00009 -0.00005 -0.00005 -0.00009 3.13877 D21 3.12326 -0.00008 -0.00001 0.00040 0.00039 3.12365 D22 -0.01691 -0.00004 0.00004 0.00017 0.00020 -0.01671 D23 0.00625 -0.00007 -0.00018 0.00003 -0.00015 0.00610 D24 -3.13587 0.00002 -0.00003 -0.00013 -0.00017 -3.13604 D25 -3.13676 -0.00011 -0.00023 0.00026 0.00003 -3.13673 D26 0.00430 -0.00002 -0.00008 0.00010 0.00002 0.00432 D27 0.00737 0.00006 0.00002 -0.00019 -0.00017 0.00720 D28 -3.13762 0.00011 0.00016 -0.00016 -0.00001 -3.13763 D29 -3.13370 -0.00002 -0.00013 -0.00003 -0.00015 -3.13385 D30 0.00450 0.00002 0.00001 0.00001 0.00001 0.00451 D31 -0.02292 0.00014 0.00041 0.00013 0.00054 -0.02238 D32 3.13709 0.00010 0.00029 0.00043 0.00072 3.13781 D33 3.12209 0.00009 0.00027 0.00010 0.00038 3.12247 D34 -0.00109 0.00006 0.00016 0.00040 0.00056 -0.00054 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.007335 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-4.674646D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.135677 1.008971 2.934228 2 6 0 -0.398422 0.369068 2.220187 3 6 0 1.054405 0.170579 2.587898 4 6 0 1.963945 1.205174 2.372654 5 6 0 3.297098 1.014347 2.705460 6 6 0 3.744439 -0.180275 3.251674 7 6 0 2.829270 -1.206747 3.459992 8 6 0 1.491869 -1.041635 3.118917 9 1 0 0.788825 -1.849931 3.282719 10 1 0 3.166982 -2.142282 3.889285 11 1 0 4.786753 -0.308804 3.509568 12 35 0 4.547902 2.436532 2.404533 13 1 0 1.632167 2.150274 1.963076 14 6 0 -0.869432 -0.282333 0.941092 15 1 0 -1.933162 -0.100804 0.797489 16 1 0 -0.302613 0.115305 0.094054 17 1 0 -0.670943 -1.357439 0.969865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209494 0.000000 3 C 2.370507 1.511726 0.000000 4 C 3.156187 2.510597 1.394267 0.000000 5 C 4.438677 3.782690 2.399049 1.387253 0.000000 6 C 5.032952 4.304537 2.792844 2.421219 1.387655 7 C 4.572378 3.799777 2.409921 2.783605 2.391954 8 C 3.338127 2.524084 1.393850 2.414107 2.767103 9 H 3.463882 2.731755 2.153083 3.397469 3.850812 10 H 5.418062 4.669568 3.392036 3.866901 3.373823 11 H 6.094483 5.385913 3.874237 3.398963 2.148579 12 Br 5.884010 5.364188 4.168056 2.862533 1.917727 13 H 3.147486 2.713318 2.154856 1.082149 2.147896 14 C 2.389758 1.510715 2.572596 3.505720 4.706840 15 H 2.536382 2.144825 3.493532 4.401609 5.677986 16 H 3.091799 2.143365 2.839685 3.393688 4.537139 17 H 3.110401 2.149046 2.815971 3.934137 4.937915 6 7 8 9 10 6 C 0.000000 7 C 1.390890 0.000000 8 C 2.415292 1.390049 0.000000 9 H 3.394756 2.146748 1.083718 0.000000 10 H 2.142306 1.083313 2.147299 2.471643 0.000000 11 H 1.081411 2.154182 3.397928 4.290684 2.475780 12 Br 2.865463 4.164273 4.684797 5.768504 5.007690 13 H 3.399064 3.865670 3.397637 4.295850 4.948937 14 C 5.161106 4.569442 3.300789 3.269617 5.333281 15 H 6.185829 5.567117 4.243233 4.079831 6.303832 16 H 5.141649 4.783937 3.702495 3.901406 5.615920 17 H 5.107637 4.298247 3.065275 2.778986 4.885556 11 12 13 14 15 11 H 0.000000 12 Br 2.969010 0.000000 13 H 4.288370 2.962827 0.000000 14 C 6.212102 6.235495 3.635936 0.000000 15 H 7.249544 7.143168 4.374644 1.088620 0.000000 16 H 6.143879 5.852684 3.373087 1.094017 1.788913 17 H 6.110334 6.609753 4.312173 1.093654 1.789425 16 17 16 H 0.000000 17 H 1.752623 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9117827 0.4606413 0.3976594 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7131275450 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000426 -0.001797 0.000307 Rot= 1.000000 0.000056 -0.000055 -0.000096 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) = -2958.54159316 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000547541 0.001907098 -0.001146781 2 6 -0.000923267 -0.002381313 0.002418546 3 6 0.000750187 -0.000221273 -0.003068137 4 6 -0.000367759 0.000684635 0.001791468 5 6 0.000017025 0.000009571 0.000000203 6 6 -0.000011920 -0.000009978 -0.000001201 7 6 0.000004485 0.000007856 -0.000000585 8 6 -0.000000222 0.000005175 -0.000004735 9 1 -0.000002191 -0.000001710 0.000003854 10 1 0.000003299 -0.000000805 -0.000003201 11 1 0.000000552 0.000000569 0.000002100 12 35 -0.000009194 -0.000007365 0.000001279 13 1 0.000000414 0.000001271 0.000003593 14 6 -0.000018360 -0.000002840 -0.000001111 15 1 0.000000315 0.000004246 0.000001369 16 1 0.000003690 0.000001417 0.000000660 17 1 0.000005403 0.000003447 0.000002677 ------------------------------------------------------------------- Cartesian Forces: Max 0.003068137 RMS 0.000785460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001909968 RMS 0.000331843 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.64D-07 DEPred=-4.67D-07 R= 9.92D-01 Trust test= 9.92D-01 RLast= 6.29D-03 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00123 0.01307 0.01672 0.01819 0.02047 Eigenvalues --- 0.02257 0.02364 0.02553 0.02636 0.02892 Eigenvalues --- 0.03116 0.05709 0.05919 0.11816 0.12475 Eigenvalues --- 0.12793 0.13478 0.14060 0.14266 0.15095 Eigenvalues --- 0.16178 0.16652 0.18576 0.20143 0.21315 Eigenvalues --- 0.21905 0.22977 0.23726 0.28662 0.30998 Eigenvalues --- 0.32675 0.33604 0.34687 0.35591 0.35765 Eigenvalues --- 0.35829 0.36079 0.36296 0.41961 0.42991 Eigenvalues --- 0.46144 0.47155 0.48612 0.879201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.28629625D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.98304 0.01696 Iteration 1 RMS(Cart)= 0.00006309 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28561 -0.00000 -0.00000 0.00001 0.00001 2.28562 R2 2.85675 -0.00000 0.00000 -0.00002 -0.00002 2.85673 R3 2.85484 -0.00000 -0.00000 -0.00001 -0.00001 2.85483 R4 2.63478 -0.00001 -0.00000 -0.00001 -0.00001 2.63477 R5 2.63399 -0.00001 -0.00000 -0.00001 -0.00001 2.63399 R6 2.62153 0.00000 -0.00000 0.00001 0.00001 2.62154 R7 2.04496 -0.00000 0.00000 -0.00000 -0.00000 2.04496 R8 2.62229 0.00000 -0.00000 0.00000 0.00000 2.62229 R9 3.62398 -0.00001 -0.00000 -0.00007 -0.00007 3.62391 R10 2.62840 -0.00001 -0.00000 -0.00002 -0.00002 2.62838 R11 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R12 2.62681 0.00000 0.00000 -0.00000 0.00000 2.62681 R13 2.04716 0.00000 -0.00000 0.00000 0.00000 2.04717 R14 2.04793 0.00000 0.00000 0.00001 0.00001 2.04794 R15 2.05719 0.00000 0.00000 -0.00000 -0.00000 2.05719 R16 2.06739 0.00000 -0.00000 0.00001 0.00001 2.06740 R17 2.06671 -0.00000 0.00000 -0.00001 -0.00001 2.06670 A1 2.10793 -0.00001 0.00001 -0.00001 -0.00001 2.10792 A2 2.13878 0.00000 0.00001 -0.00006 -0.00005 2.13873 A3 2.03640 0.00002 -0.00001 0.00007 0.00005 2.03646 A4 2.08512 -0.00001 0.00001 -0.00004 -0.00003 2.08509 A5 2.10422 0.00000 -0.00002 0.00004 0.00003 2.10424 A6 2.09372 0.00001 0.00000 0.00000 0.00001 2.09372 A7 2.08036 -0.00000 -0.00000 0.00001 0.00001 2.08037 A8 2.10190 0.00000 0.00000 -0.00000 0.00000 2.10190 A9 2.10084 -0.00000 -0.00000 -0.00001 -0.00001 2.10083 A10 2.12076 -0.00000 0.00000 -0.00003 -0.00002 2.12073 A11 2.07961 -0.00000 -0.00000 -0.00000 -0.00000 2.07960 A12 2.08282 0.00001 -0.00000 0.00003 0.00003 2.08285 A13 2.07394 0.00000 -0.00000 0.00002 0.00001 2.07395 A14 2.10239 -0.00000 0.00000 -0.00001 -0.00001 2.10238 A15 2.10686 -0.00000 0.00000 -0.00000 -0.00000 2.10686 A16 2.10440 0.00000 0.00000 0.00000 0.00000 2.10441 A17 2.08468 -0.00000 0.00000 -0.00002 -0.00002 2.08466 A18 2.09410 0.00000 -0.00000 0.00001 0.00001 2.09411 A19 2.09295 -0.00000 -0.00000 -0.00001 -0.00001 2.09294 A20 2.09744 0.00000 0.00000 0.00001 0.00001 2.09745 A21 2.09264 0.00000 0.00000 -0.00000 -0.00000 2.09264 A22 1.92244 -0.00000 0.00000 -0.00002 -0.00002 1.92242 A23 1.91482 -0.00000 0.00000 -0.00003 -0.00003 1.91480 A24 1.92305 -0.00001 -0.00001 -0.00001 -0.00002 1.92303 A25 1.92146 0.00000 0.00000 0.00000 0.00001 1.92147 A26 1.92275 0.00001 0.00000 0.00006 0.00007 1.92282 A27 1.85838 0.00000 -0.00000 -0.00001 -0.00001 1.85837 D1 -1.36136 0.00191 0.00000 0.00000 0.00000 -1.36136 D2 1.79758 0.00122 0.00003 0.00010 0.00013 1.79771 D3 1.79343 0.00103 0.00002 -0.00004 -0.00002 1.79341 D4 -1.33082 0.00034 0.00006 0.00005 0.00011 -1.33071 D5 -0.01995 -0.00045 0.00002 -0.00008 -0.00006 -0.02001 D6 2.09785 -0.00045 0.00003 -0.00011 -0.00008 2.09778 D7 -2.14474 -0.00045 0.00003 -0.00014 -0.00012 -2.14486 D8 3.10820 0.00045 -0.00000 -0.00004 -0.00004 3.10816 D9 -1.05718 0.00045 0.00001 -0.00006 -0.00006 -1.05724 D10 0.98340 0.00045 0.00000 -0.00010 -0.00010 0.98331 D11 -3.13557 -0.00036 0.00003 0.00006 0.00008 -3.13548 D12 0.01992 -0.00040 0.00003 0.00015 0.00018 0.02010 D13 -0.01121 0.00032 -0.00000 -0.00004 -0.00004 -0.01125 D14 -3.13891 0.00028 0.00000 0.00005 0.00005 -3.13886 D15 -3.13470 0.00037 -0.00002 -0.00012 -0.00014 -3.13484 D16 -0.01175 0.00041 -0.00002 -0.00014 -0.00016 -0.01191 D17 0.02432 -0.00033 0.00001 -0.00003 -0.00001 0.02431 D18 -3.13591 -0.00028 0.00001 -0.00005 -0.00003 -3.13594 D19 -0.00406 -0.00013 -0.00000 0.00007 0.00007 -0.00399 D20 3.13877 -0.00009 0.00000 0.00007 0.00007 3.13883 D21 3.12365 -0.00009 -0.00001 -0.00002 -0.00002 3.12363 D22 -0.01671 -0.00004 -0.00000 -0.00002 -0.00003 -0.01674 D23 0.00610 -0.00007 0.00000 -0.00005 -0.00005 0.00605 D24 -3.13604 0.00002 0.00000 -0.00000 0.00000 -3.13604 D25 -3.13673 -0.00011 -0.00000 -0.00004 -0.00004 -3.13677 D26 0.00432 -0.00002 -0.00000 0.00001 0.00001 0.00432 D27 0.00720 0.00007 0.00000 -0.00001 -0.00001 0.00719 D28 -3.13763 0.00011 0.00000 -0.00004 -0.00004 -3.13767 D29 -3.13385 -0.00002 0.00000 -0.00006 -0.00006 -3.13391 D30 0.00451 0.00002 -0.00000 -0.00009 -0.00009 0.00442 D31 -0.02238 0.00013 -0.00001 0.00005 0.00004 -0.02233 D32 3.13781 0.00009 -0.00001 0.00007 0.00006 3.13787 D33 3.12247 0.00009 -0.00001 0.00008 0.00007 3.12254 D34 -0.00054 0.00005 -0.00001 0.00010 0.00009 -0.00045 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-4.211496D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2095 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5117 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5107 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3943 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3938 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3873 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0821 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3877 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9177 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.094 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0937 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7754 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.5428 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.6772 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.4686 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.5628 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9611 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.1957 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.4301 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.3693 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.5104 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1527 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3368 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8278 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4581 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7141 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5734 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4431 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9832 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9172 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.1746 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.8996 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.1475 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.7114 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.1826 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0915 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1657 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.4776 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -77.9999 -DE/DX = 0.0019 ! ! D2 D(1,2,3,8) 102.9938 -DE/DX = 0.0012 ! ! D3 D(14,2,3,4) 102.7558 -DE/DX = 0.001 ! ! D4 D(14,2,3,8) -76.2504 -DE/DX = 0.0003 ! ! D5 D(1,2,14,15) -1.1431 -DE/DX = -0.0004 ! ! D6 D(1,2,14,16) 120.1981 -DE/DX = -0.0004 ! ! D7 D(1,2,14,17) -122.8848 -DE/DX = -0.0005 ! ! D8 D(3,2,14,15) 178.0866 -DE/DX = 0.0004 ! ! D9 D(3,2,14,16) -60.5722 -DE/DX = 0.0004 ! ! D10 D(3,2,14,17) 56.3449 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) -179.6547 -DE/DX = -0.0004 ! ! D12 D(2,3,4,13) 1.1412 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -0.6424 -DE/DX = 0.0003 ! ! D14 D(8,3,4,13) -179.8465 -DE/DX = 0.0003 ! ! D15 D(2,3,8,7) -179.6051 -DE/DX = 0.0004 ! ! D16 D(2,3,8,9) -0.6731 -DE/DX = 0.0004 ! ! D17 D(4,3,8,7) 1.3936 -DE/DX = -0.0003 ! ! D18 D(4,3,8,9) -179.6745 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) -0.2327 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.838 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 178.9718 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -0.9574 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3495 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.6818 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.7214 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.2473 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.4124 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.7728 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.5562 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.2586 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.2821 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 179.783 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.9041 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.0308 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01407821 RMS(Int)= 0.00899420 Iteration 2 RMS(Cart)= 0.00019721 RMS(Int)= 0.00899300 Iteration 3 RMS(Cart)= 0.00000203 RMS(Int)= 0.00899300 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899300 Iteration 1 RMS(Cart)= 0.00807855 RMS(Int)= 0.00517313 Iteration 2 RMS(Cart)= 0.00464073 RMS(Int)= 0.00577048 Iteration 3 RMS(Cart)= 0.00266702 RMS(Int)= 0.00655617 Iteration 4 RMS(Cart)= 0.00153315 RMS(Int)= 0.00710731 Iteration 5 RMS(Cart)= 0.00088148 RMS(Int)= 0.00744939 Iteration 6 RMS(Cart)= 0.00050686 RMS(Int)= 0.00765321 Iteration 7 RMS(Cart)= 0.00029146 RMS(Int)= 0.00777257 Iteration 8 RMS(Cart)= 0.00016761 RMS(Int)= 0.00784189 Iteration 9 RMS(Cart)= 0.00009639 RMS(Int)= 0.00788197 Iteration 10 RMS(Cart)= 0.00005543 RMS(Int)= 0.00790509 Iteration 11 RMS(Cart)= 0.00003188 RMS(Int)= 0.00791841 Iteration 12 RMS(Cart)= 0.00001833 RMS(Int)= 0.00792608 Iteration 13 RMS(Cart)= 0.00001054 RMS(Int)= 0.00793049 Iteration 14 RMS(Cart)= 0.00000606 RMS(Int)= 0.00793303 Iteration 15 RMS(Cart)= 0.00000349 RMS(Int)= 0.00793449 Iteration 16 RMS(Cart)= 0.00000201 RMS(Int)= 0.00793533 Iteration 17 RMS(Cart)= 0.00000115 RMS(Int)= 0.00793581 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00793609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.101849 1.075539 2.893538 2 6 0 -0.392285 0.372394 2.211262 3 6 0 1.063136 0.166776 2.564514 4 6 0 1.968258 1.210931 2.378438 5 6 0 3.299431 1.021686 2.720044 6 6 0 3.747548 -0.178022 3.254334 7 6 0 2.834447 -1.209619 3.445506 8 6 0 1.499215 -1.046016 3.095372 9 1 0 0.797034 -1.856868 3.250045 10 1 0 3.171681 -2.147271 3.870539 11 1 0 4.788016 -0.304953 3.520367 12 35 0 4.545509 2.454539 2.451955 13 1 0 1.634907 2.161296 1.982525 14 6 0 -0.886422 -0.301479 0.952653 15 1 0 -1.944464 -0.091485 0.805625 16 1 0 -0.309764 0.053513 0.093285 17 1 0 -0.720994 -1.380962 1.012687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209709 0.000000 3 C 2.370921 1.511726 0.000000 4 C 3.115962 2.510629 1.394321 0.000000 5 C 4.405028 3.782751 2.399183 1.387274 0.000000 6 C 5.021777 4.304552 2.792992 2.421209 1.387650 7 C 4.584872 3.799727 2.410012 2.783519 2.391909 8 C 3.362628 2.524145 1.393858 2.414085 2.767136 9 H 3.511676 2.731878 2.153114 3.397478 3.850840 10 H 5.440965 4.669450 3.392120 3.866796 3.373759 11 H 6.081874 5.385914 3.874392 3.398961 2.148574 12 Br 5.830034 5.364240 4.168148 2.862549 1.917720 13 H 3.081988 2.713301 2.154935 1.082157 2.147856 14 C 2.389481 1.510752 2.572573 3.531210 4.732421 15 H 2.536005 2.144821 3.493715 4.413550 5.692327 16 H 3.084372 2.143436 2.829249 3.427962 4.567659 17 H 3.117218 2.149160 2.826089 3.976841 4.985139 6 7 8 9 10 6 C 0.000000 7 C 1.390860 0.000000 8 C 2.415302 1.390038 0.000000 9 H 3.394713 2.146670 1.083727 0.000000 10 H 2.142259 1.083314 2.147274 2.471496 0.000000 11 H 1.081415 2.154172 3.397942 4.290624 2.475742 12 Br 2.865472 4.164244 4.684845 5.768557 5.007638 13 H 3.398993 3.865524 3.397601 4.295845 4.948739 14 C 5.175583 4.569891 3.291937 3.245192 5.328152 15 H 6.196988 5.572898 4.244172 4.075239 6.308319 16 H 5.148555 4.766440 3.673404 3.852232 5.588520 17 H 5.141976 4.311512 3.062531 2.745299 4.889526 11 12 13 14 15 11 H 0.000000 12 Br 2.969024 0.000000 13 H 4.288290 2.962762 0.000000 14 C 6.228356 6.272912 3.671921 0.000000 15 H 7.262346 7.163267 4.389990 1.088654 0.000000 16 H 6.153108 5.907785 3.434200 1.094106 1.789049 17 H 6.147800 6.672227 4.363308 1.093734 1.789555 16 17 16 H 0.000000 17 H 1.752749 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9101222 0.4618060 0.3974477 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7781712248 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.038593 0.048743 -0.020401 Rot= 0.999988 -0.003515 0.003353 -0.000490 Ang= -0.56 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) = -2958.54195770 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000515808 0.000325286 -0.000274187 2 6 0.000752096 0.002431235 -0.001606488 3 6 -0.000638868 -0.000735421 0.000833043 4 6 -0.000233555 0.000697904 0.001069717 5 6 -0.000200426 0.000014843 -0.000261576 6 6 -0.000089794 -0.000065638 0.000214002 7 6 0.000072141 -0.000135247 0.000151270 8 6 0.000515776 -0.000395989 -0.001226905 9 1 0.000060963 -0.000062756 -0.000114836 10 1 0.000021842 0.000016858 0.000035555 11 1 0.000012976 -0.000029507 -0.000048490 12 35 -0.000020122 -0.000035364 -0.000008909 13 1 -0.000121856 -0.000104975 0.000030655 14 6 -0.000575082 -0.001859286 0.001172025 15 1 0.000011722 -0.000124716 0.000031995 16 1 0.000087857 0.000196054 0.000375195 17 1 -0.000171478 -0.000133280 -0.000372066 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431235 RMS 0.000635241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840126 RMS 0.000407985 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00123 0.01308 0.01671 0.01818 0.02047 Eigenvalues --- 0.02257 0.02364 0.02553 0.02636 0.02892 Eigenvalues --- 0.03112 0.05709 0.05920 0.11818 0.12477 Eigenvalues --- 0.12794 0.13472 0.14061 0.14267 0.15094 Eigenvalues --- 0.16180 0.16652 0.18579 0.20142 0.21315 Eigenvalues --- 0.21908 0.22977 0.23709 0.28655 0.30995 Eigenvalues --- 0.32665 0.33604 0.34685 0.35590 0.35764 Eigenvalues --- 0.35824 0.36076 0.36296 0.41959 0.42991 Eigenvalues --- 0.46142 0.47154 0.48611 0.879201000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.00526513D-04 EMin= 1.22887416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03434845 RMS(Int)= 0.00051391 Iteration 2 RMS(Cart)= 0.00083628 RMS(Int)= 0.00010196 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00010196 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28602 -0.00027 0.00000 0.00030 0.00030 2.28631 R2 2.85675 -0.00033 0.00000 -0.00222 -0.00222 2.85452 R3 2.85491 0.00006 0.00000 0.00066 0.00066 2.85557 R4 2.63489 -0.00014 0.00000 0.00049 0.00052 2.63540 R5 2.63401 0.00020 0.00000 0.00051 0.00054 2.63455 R6 2.62157 -0.00017 0.00000 -0.00052 -0.00052 2.62105 R7 2.04498 -0.00007 0.00000 -0.00027 -0.00027 2.04471 R8 2.62228 0.00019 0.00000 0.00034 0.00031 2.62259 R9 3.62396 -0.00004 0.00000 0.00053 0.00053 3.62450 R10 2.62834 -0.00006 0.00000 0.00032 0.00029 2.62864 R11 2.04358 0.00000 0.00000 -0.00000 -0.00000 2.04358 R12 2.62679 0.00002 0.00000 -0.00010 -0.00010 2.62669 R13 2.04717 0.00001 0.00000 -0.00004 -0.00004 2.04713 R14 2.04795 -0.00001 0.00000 -0.00018 -0.00018 2.04777 R15 2.05726 -0.00004 0.00000 -0.00014 -0.00014 2.05712 R16 2.06756 -0.00018 0.00000 -0.00028 -0.00028 2.06728 R17 2.06686 0.00009 0.00000 -0.00047 -0.00047 2.06639 A1 2.10828 -0.00051 0.00000 -0.00007 -0.00046 2.10782 A2 2.13801 0.00020 0.00000 0.00053 0.00014 2.13815 A3 2.03633 0.00034 0.00000 0.00116 0.00077 2.03710 A4 2.08510 -0.00077 0.00000 -0.00273 -0.00309 2.08201 A5 2.10429 0.00071 0.00000 0.00362 0.00326 2.10756 A6 2.09361 0.00006 0.00000 -0.00005 -0.00030 2.09331 A7 2.08046 -0.00008 0.00000 0.00001 0.00006 2.08052 A8 2.10194 -0.00011 0.00000 -0.00213 -0.00215 2.09979 A9 2.10073 0.00019 0.00000 0.00210 0.00208 2.10281 A10 2.12072 0.00007 0.00000 -0.00002 -0.00002 2.12070 A11 2.07962 -0.00003 0.00000 0.00048 0.00048 2.08010 A12 2.08284 -0.00004 0.00000 -0.00046 -0.00046 2.08239 A13 2.07391 0.00006 0.00000 0.00029 0.00024 2.07416 A14 2.10238 -0.00002 0.00000 -0.00008 -0.00007 2.10231 A15 2.10688 -0.00004 0.00000 -0.00018 -0.00017 2.10671 A16 2.10447 -0.00016 0.00000 -0.00037 -0.00039 2.10408 A17 2.08464 0.00005 0.00000 0.00020 0.00021 2.08485 A18 2.09407 0.00011 0.00000 0.00016 0.00017 2.09424 A19 2.09308 0.00004 0.00000 0.00006 0.00009 2.09318 A20 2.09747 0.00002 0.00000 0.00048 0.00046 2.09792 A21 2.09252 -0.00006 0.00000 -0.00060 -0.00062 2.09190 A22 1.92235 0.00004 0.00000 -0.00100 -0.00101 1.92135 A23 1.91479 -0.00070 0.00000 -0.00071 -0.00071 1.91407 A24 1.92308 0.00073 0.00000 0.00335 0.00335 1.92643 A25 1.92152 0.00019 0.00000 -0.00084 -0.00084 1.92067 A26 1.92281 -0.00027 0.00000 -0.00122 -0.00122 1.92159 A27 1.85837 0.00000 0.00000 0.00048 0.00048 1.85885 D1 -1.25664 0.00103 0.00000 0.00000 0.00000 -1.25664 D2 1.86445 0.00107 0.00000 0.04719 0.04720 1.91165 D3 1.84992 0.00180 0.00000 0.05063 0.05062 1.90054 D4 -1.31217 0.00184 0.00000 0.09782 0.09781 -1.21436 D5 -0.04456 0.00046 0.00000 0.01703 0.01703 -0.02753 D6 2.07323 0.00027 0.00000 0.01487 0.01488 2.08811 D7 -2.16939 0.00029 0.00000 0.01701 0.01701 -2.15238 D8 3.13271 -0.00031 0.00000 -0.03452 -0.03452 3.09819 D9 -1.03268 -0.00050 0.00000 -0.03667 -0.03668 -1.06936 D10 1.00788 -0.00048 0.00000 -0.03454 -0.03454 0.97334 D11 3.12770 0.00003 0.00000 0.02802 0.02794 -3.12755 D12 -0.00228 0.00000 0.00000 0.02961 0.02954 0.02726 D13 0.00648 -0.00002 0.00000 -0.01893 -0.01891 -0.01243 D14 -3.12350 -0.00004 0.00000 -0.01734 -0.01731 -3.14081 D15 -3.11453 0.00007 0.00000 -0.02274 -0.02282 -3.13735 D16 0.01073 0.00006 0.00000 -0.02722 -0.02729 -0.01655 D17 0.00646 0.00009 0.00000 0.02465 0.02465 0.03111 D18 3.13172 0.00008 0.00000 0.02017 0.02019 -3.13128 D19 -0.01101 -0.00008 0.00000 0.00309 0.00307 -0.00793 D20 3.13410 -0.00003 0.00000 0.00105 0.00105 3.13515 D21 3.11898 -0.00006 0.00000 0.00147 0.00144 3.12042 D22 -0.01910 -0.00001 0.00000 -0.00057 -0.00058 -0.01968 D23 0.00240 0.00009 0.00000 0.00701 0.00702 0.00942 D24 -3.13490 0.00002 0.00000 0.00073 0.00074 -3.13416 D25 3.14048 0.00004 0.00000 0.00905 0.00904 -3.13367 D26 0.00317 -0.00003 0.00000 0.00277 0.00277 0.00594 D27 0.01081 -0.00001 0.00000 -0.00127 -0.00127 0.00954 D28 -3.13170 -0.00004 0.00000 -0.00553 -0.00554 -3.13723 D29 -3.13508 0.00006 0.00000 0.00502 0.00503 -3.13006 D30 0.00559 0.00003 0.00000 0.00077 0.00076 0.00635 D31 -0.01525 -0.00008 0.00000 -0.01449 -0.01450 -0.02975 D32 -3.14057 -0.00007 0.00000 -0.01003 -0.01006 3.13256 D33 3.12726 -0.00005 0.00000 -0.01021 -0.01021 3.11705 D34 0.00194 -0.00003 0.00000 -0.00575 -0.00577 -0.00383 Item Value Threshold Converged? Maximum Force 0.001657 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.115468 0.001800 NO RMS Displacement 0.034212 0.001200 NO Predicted change in Energy=-2.052759D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.103379 1.120073 2.858117 2 6 0 -0.386634 0.406257 2.194402 3 6 0 1.059191 0.193073 2.576369 4 6 0 1.972378 1.231862 2.397747 5 6 0 3.302735 1.028634 2.733331 6 6 0 3.743454 -0.181178 3.251162 7 6 0 2.825066 -1.211557 3.423794 8 6 0 1.491644 -1.035788 3.072873 9 1 0 0.787508 -1.848908 3.204342 10 1 0 3.157508 -2.158743 3.831043 11 1 0 4.783519 -0.318787 3.513432 12 35 0 4.560050 2.454250 2.477386 13 1 0 1.643171 2.188277 2.013497 14 6 0 -0.881050 -0.327687 0.969534 15 1 0 -1.941438 -0.132597 0.819468 16 1 0 -0.312569 -0.004874 0.092400 17 1 0 -0.707749 -1.402307 1.073790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209865 0.000000 3 C 2.369688 1.510549 0.000000 4 C 3.112028 2.507570 1.394596 0.000000 5 C 4.408829 3.780111 2.399226 1.387000 0.000000 6 C 5.033839 4.303423 2.792969 2.421098 1.387815 7 C 4.603170 3.800492 2.410276 2.783909 2.392355 8 C 3.380533 2.525695 1.394142 2.414361 2.767161 9 H 3.536973 2.735755 2.153567 3.397890 3.850775 10 H 5.463733 4.671055 3.392370 3.867179 3.374230 11 H 6.095517 5.384794 3.874365 3.398791 2.148679 12 Br 5.830901 5.361347 4.168780 2.862974 1.918001 13 H 3.065613 2.707108 2.153763 1.082014 2.148740 14 C 2.390018 1.511100 2.572479 3.551624 4.738632 15 H 2.535274 2.144347 3.492355 4.435163 5.701989 16 H 3.088702 2.143112 2.844470 3.473488 4.594896 17 H 3.114924 2.151695 2.815149 3.984318 4.974689 6 7 8 9 10 6 C 0.000000 7 C 1.391014 0.000000 8 C 2.415118 1.389984 0.000000 9 H 3.394280 2.146164 1.083631 0.000000 10 H 2.142511 1.083296 2.147313 2.470962 0.000000 11 H 1.081414 2.154208 3.397738 4.290095 2.475929 12 Br 2.865491 4.164612 4.685092 5.768683 5.007914 13 H 3.399607 3.865836 3.397034 4.295246 4.949068 14 C 5.158811 4.532098 3.248864 3.176879 5.277399 15 H 6.183324 5.537710 4.204717 4.010049 6.258922 16 H 5.143946 4.732760 3.633343 3.780848 5.536969 17 H 5.103462 4.247315 2.994662 2.640927 4.807791 11 12 13 14 15 11 H 0.000000 12 Br 2.968680 0.000000 13 H 4.289168 2.965488 0.000000 14 C 6.209576 6.294311 3.713708 0.000000 15 H 7.246872 7.190954 4.434138 1.088579 0.000000 16 H 6.145901 5.956329 3.510761 1.093957 1.788339 17 H 6.105726 6.677786 4.393424 1.093486 1.788528 16 17 16 H 0.000000 17 H 1.752744 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9222345 0.4609735 0.3966132 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7542339357 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.026459 0.037638 -0.014559 Rot= 0.999995 -0.001015 0.002486 0.001720 Ang= -0.37 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 Symmetry not 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) = -2958.54216009 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000821005 0.002461554 -0.001845741 2 6 -0.001231798 -0.003156680 0.003528601 3 6 0.001027774 -0.000278294 -0.004189699 4 6 -0.000519958 0.000825944 0.002432689 5 6 0.000095477 0.000119039 0.000003850 6 6 -0.000108317 -0.000104306 -0.000021807 7 6 0.000054134 0.000066101 0.000002121 8 6 0.000058828 0.000051662 -0.000028209 9 1 -0.000004453 -0.000007378 0.000045510 10 1 0.000031599 -0.000005525 -0.000027075 11 1 0.000002620 0.000005714 0.000021447 12 35 -0.000096618 -0.000078371 0.000014279 13 1 0.000002677 0.000016940 0.000032507 14 6 -0.000181073 0.000009812 0.000021666 15 1 0.000000407 0.000025550 0.000007287 16 1 0.000018417 0.000013250 -0.000008663 17 1 0.000029279 0.000034990 0.000011237 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189699 RMS 0.001082389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002640725 RMS 0.000461317 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.02D-04 DEPred=-2.05D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 9.2871D-01 4.6662D-01 Trust test= 9.86D-01 RLast= 1.56D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.01323 0.01679 0.01819 0.02059 Eigenvalues --- 0.02261 0.02367 0.02553 0.02634 0.02894 Eigenvalues --- 0.03129 0.05709 0.05916 0.11813 0.12475 Eigenvalues --- 0.12796 0.13500 0.14013 0.14251 0.15094 Eigenvalues --- 0.16128 0.16654 0.18546 0.20134 0.21305 Eigenvalues --- 0.21903 0.22977 0.23725 0.28659 0.31006 Eigenvalues --- 0.32689 0.33606 0.34688 0.35592 0.35765 Eigenvalues --- 0.35831 0.36080 0.36296 0.41962 0.42992 Eigenvalues --- 0.46145 0.47140 0.48613 0.879081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23692560D-06 EMin= 1.22870303D-03 Quartic linear search produced a step of 0.00413. Iteration 1 RMS(Cart)= 0.00122175 RMS(Int)= 0.00000107 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000047 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000047 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28631 -0.00005 0.00000 0.00008 0.00008 2.28639 R2 2.85452 0.00000 -0.00001 -0.00019 -0.00020 2.85433 R3 2.85557 -0.00002 0.00000 -0.00017 -0.00017 2.85539 R4 2.63540 -0.00003 0.00000 0.00005 0.00006 2.63546 R5 2.63455 0.00000 0.00000 -0.00006 -0.00005 2.63449 R6 2.62105 -0.00003 -0.00000 -0.00010 -0.00010 2.62095 R7 2.04471 0.00000 -0.00000 0.00002 0.00002 2.04473 R8 2.62259 0.00000 0.00000 0.00008 0.00008 2.62267 R9 3.62450 -0.00012 0.00000 -0.00071 -0.00071 3.62379 R10 2.62864 -0.00011 0.00000 -0.00028 -0.00028 2.62836 R11 2.04358 0.00001 -0.00000 0.00002 0.00002 2.04360 R12 2.62669 0.00001 -0.00000 0.00003 0.00003 2.62672 R13 2.04713 0.00000 -0.00000 0.00001 0.00001 2.04714 R14 2.04777 0.00001 -0.00000 0.00005 0.00005 2.04781 R15 2.05712 0.00000 -0.00000 -0.00002 -0.00003 2.05709 R16 2.06728 0.00002 -0.00000 0.00013 0.00012 2.06740 R17 2.06639 -0.00003 -0.00000 -0.00011 -0.00011 2.06627 A1 2.10782 -0.00006 -0.00000 -0.00040 -0.00040 2.10742 A2 2.13815 -0.00017 0.00000 -0.00083 -0.00083 2.13732 A3 2.03710 0.00025 0.00000 0.00124 0.00124 2.03835 A4 2.08201 -0.00011 -0.00001 -0.00077 -0.00079 2.08122 A5 2.10756 0.00015 0.00001 0.00092 0.00093 2.10848 A6 2.09331 -0.00002 -0.00000 -0.00016 -0.00016 2.09315 A7 2.08052 0.00002 0.00000 0.00020 0.00020 2.08072 A8 2.09979 0.00000 -0.00001 -0.00002 -0.00003 2.09976 A9 2.10281 -0.00002 0.00001 -0.00020 -0.00019 2.10261 A10 2.12070 -0.00002 -0.00000 -0.00020 -0.00020 2.12050 A11 2.08010 -0.00003 0.00000 -0.00003 -0.00003 2.08007 A12 2.08239 0.00005 -0.00000 0.00023 0.00023 2.08261 A13 2.07416 0.00002 0.00000 0.00011 0.00011 2.07427 A14 2.10231 -0.00001 -0.00000 -0.00010 -0.00010 2.10221 A15 2.10671 -0.00001 -0.00000 -0.00001 -0.00001 2.10670 A16 2.10408 0.00000 -0.00000 0.00003 0.00003 2.10411 A17 2.08485 -0.00003 0.00000 -0.00011 -0.00011 2.08474 A18 2.09424 0.00002 0.00000 0.00008 0.00008 2.09433 A19 2.09318 -0.00000 0.00000 0.00003 0.00003 2.09321 A20 2.09792 0.00002 0.00000 0.00010 0.00010 2.09803 A21 2.09190 -0.00002 -0.00000 -0.00013 -0.00014 2.09176 A22 1.92135 -0.00002 -0.00000 -0.00033 -0.00034 1.92101 A23 1.91407 -0.00001 -0.00000 -0.00020 -0.00020 1.91387 A24 1.92643 -0.00003 0.00001 0.00025 0.00026 1.92669 A25 1.92067 0.00001 -0.00000 -0.00018 -0.00018 1.92049 A26 1.92159 0.00004 -0.00001 0.00049 0.00048 1.92208 A27 1.85885 0.00001 0.00000 -0.00001 -0.00001 1.85884 D1 -1.25664 0.00264 0.00000 0.00000 -0.00000 -1.25664 D2 1.91165 0.00170 0.00019 0.00072 0.00091 1.91256 D3 1.90054 0.00141 0.00021 -0.00061 -0.00040 1.90014 D4 -1.21436 0.00047 0.00040 0.00011 0.00051 -1.21384 D5 -0.02753 -0.00062 0.00007 -0.00293 -0.00286 -0.03039 D6 2.08811 -0.00062 0.00006 -0.00349 -0.00343 2.08468 D7 -2.15238 -0.00064 0.00007 -0.00348 -0.00341 -2.15579 D8 3.09819 0.00063 -0.00014 -0.00231 -0.00245 3.09574 D9 -1.06936 0.00063 -0.00015 -0.00287 -0.00302 -1.07238 D10 0.97334 0.00061 -0.00014 -0.00286 -0.00300 0.97034 D11 -3.12755 -0.00050 0.00012 0.00027 0.00038 -3.12717 D12 0.02726 -0.00053 0.00012 0.00136 0.00149 0.02875 D13 -0.01243 0.00044 -0.00008 -0.00042 -0.00050 -0.01294 D14 -3.14081 0.00040 -0.00007 0.00067 0.00060 -3.14021 D15 -3.13735 0.00049 -0.00009 -0.00107 -0.00116 -3.13852 D16 -0.01655 0.00054 -0.00011 -0.00136 -0.00148 -0.01803 D17 0.03111 -0.00046 0.00010 -0.00034 -0.00024 0.03087 D18 -3.13128 -0.00040 0.00008 -0.00063 -0.00055 -3.13182 D19 -0.00793 -0.00016 0.00001 0.00099 0.00100 -0.00694 D20 3.13515 -0.00010 0.00000 0.00087 0.00087 3.13602 D21 3.12042 -0.00012 0.00001 -0.00011 -0.00010 3.12031 D22 -0.01968 -0.00007 -0.00000 -0.00023 -0.00023 -0.01991 D23 0.00942 -0.00011 0.00003 -0.00076 -0.00073 0.00869 D24 -3.13416 0.00003 0.00000 -0.00010 -0.00010 -3.13426 D25 -3.13367 -0.00016 0.00004 -0.00064 -0.00060 -3.13427 D26 0.00594 -0.00003 0.00001 0.00001 0.00002 0.00597 D27 0.00954 0.00009 -0.00001 -0.00003 -0.00003 0.00951 D28 -3.13723 0.00015 -0.00002 -0.00023 -0.00025 -3.13748 D29 -3.13006 -0.00005 0.00002 -0.00068 -0.00066 -3.13072 D30 0.00635 0.00001 0.00000 -0.00088 -0.00088 0.00547 D31 -0.02975 0.00019 -0.00006 0.00057 0.00051 -0.02925 D32 3.13256 0.00014 -0.00004 0.00086 0.00081 3.13337 D33 3.11705 0.00013 -0.00004 0.00077 0.00073 3.11777 D34 -0.00383 0.00008 -0.00002 0.00106 0.00103 -0.00279 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.004247 0.001800 NO RMS Displacement 0.001222 0.001200 NO Predicted change in Energy=-6.204094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.102529 1.121071 2.856500 2 6 0 -0.386094 0.406096 2.193624 3 6 0 1.059221 0.192371 2.576804 4 6 0 1.972400 1.231090 2.397506 5 6 0 3.302718 1.028477 2.733395 6 6 0 3.743653 -0.181318 3.251200 7 6 0 2.825560 -1.211692 3.424237 8 6 0 1.491960 -1.036155 3.073808 9 1 0 0.787939 -1.849229 3.206379 10 1 0 3.158431 -2.158832 3.831257 11 1 0 4.783725 -0.318580 3.513668 12 35 0 4.559156 2.454418 2.477776 13 1 0 1.643001 2.187499 2.013383 14 6 0 -0.881609 -0.327424 0.969057 15 1 0 -1.942338 -0.132828 0.820867 16 1 0 -0.314816 -0.003059 0.091321 17 1 0 -0.706974 -1.401903 1.071908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209906 0.000000 3 C 2.369361 1.510444 0.000000 4 C 3.110944 2.506926 1.394626 0.000000 5 C 4.407939 3.779688 2.399348 1.386945 0.000000 6 C 5.033635 4.303294 2.792961 2.420956 1.387858 7 C 4.603693 3.800838 2.410288 2.783746 2.392341 8 C 3.381156 2.526242 1.394114 2.414251 2.767206 9 H 3.538215 2.736881 2.153623 3.397880 3.850846 10 H 5.464768 4.671655 3.392417 3.867024 3.374174 11 H 6.095281 5.384673 3.874367 3.398653 2.148667 12 Br 5.828887 5.360212 4.168478 2.862566 1.917626 13 H 3.063666 2.706125 2.153782 1.082023 2.148583 14 C 2.389432 1.511010 2.573297 3.551732 4.739192 15 H 2.534037 2.144013 3.492624 4.435227 5.702368 16 H 3.087131 2.142934 2.846716 3.474618 4.596865 17 H 3.115547 2.151760 2.815292 3.983580 4.974426 6 7 8 9 10 6 C 0.000000 7 C 1.390866 0.000000 8 C 2.415023 1.390001 0.000000 9 H 3.394139 2.146116 1.083655 0.000000 10 H 2.142314 1.083301 2.147384 2.470943 0.000000 11 H 1.081425 2.154079 3.397662 4.289944 2.475675 12 Br 2.865368 4.164313 4.684768 5.768390 5.007595 13 H 3.399445 3.865677 3.396949 4.295293 4.948918 14 C 5.159706 4.533535 3.250554 3.179448 5.279030 15 H 6.183798 5.538441 4.205490 4.011373 6.259791 16 H 5.146628 4.736147 3.636888 3.785234 5.540571 17 H 5.103648 4.248345 2.996112 2.644018 4.809190 11 12 13 14 15 11 H 0.000000 12 Br 2.968673 0.000000 13 H 4.288991 2.964940 0.000000 14 C 6.210566 6.294188 3.713369 0.000000 15 H 7.247455 7.190870 4.434035 1.088565 0.000000 16 H 6.148751 5.957346 3.510828 1.094023 1.788269 17 H 6.106027 6.676812 4.392331 1.093426 1.788770 16 17 16 H 0.000000 17 H 1.752741 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214081 0.4611434 0.3966790 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.7919247212 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000544 -0.000579 -0.000570 Rot= 1.000000 0.000032 0.000083 -0.000034 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) = -2958.54216075 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000832261 0.002491758 -0.001796409 2 6 -0.001402897 -0.003104440 0.003660256 3 6 0.001118438 -0.000285008 -0.004346601 4 6 -0.000548458 0.000890135 0.002500415 5 6 0.000037260 -0.000001314 0.000001983 6 6 -0.000016278 -0.000001805 0.000001181 7 6 0.000005588 0.000006775 0.000005329 8 6 -0.000005870 0.000004119 -0.000018805 9 1 -0.000000796 -0.000000669 0.000005856 10 1 0.000008739 0.000000422 -0.000005757 11 1 0.000003356 -0.000002394 0.000003574 12 35 -0.000007107 -0.000001072 -0.000001879 13 1 -0.000004826 -0.000000703 0.000004350 14 6 -0.000044795 -0.000002619 -0.000028737 15 1 0.000001877 0.000008586 0.000003029 16 1 0.000008197 -0.000002510 0.000007078 17 1 0.000015311 0.000000739 0.000005135 ------------------------------------------------------------------- Cartesian Forces: Max 0.004346601 RMS 0.001108857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002653304 RMS 0.000460955 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.63D-07 DEPred=-6.20D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 8.70D-03 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00126 0.01291 0.01683 0.01819 0.02025 Eigenvalues --- 0.02268 0.02369 0.02568 0.02634 0.02891 Eigenvalues --- 0.03121 0.05707 0.05921 0.11816 0.12410 Eigenvalues --- 0.12751 0.13539 0.14097 0.14144 0.14968 Eigenvalues --- 0.15421 0.16630 0.18648 0.20340 0.21214 Eigenvalues --- 0.21953 0.23029 0.23673 0.28666 0.30938 Eigenvalues --- 0.32364 0.33635 0.34677 0.35579 0.35764 Eigenvalues --- 0.35800 0.36052 0.36302 0.42001 0.42993 Eigenvalues --- 0.45929 0.47227 0.48695 0.878881000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.99527377D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91710 0.08290 Iteration 1 RMS(Cart)= 0.00028071 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28639 -0.00000 -0.00001 0.00001 -0.00000 2.28639 R2 2.85433 0.00001 0.00002 -0.00001 0.00001 2.85433 R3 2.85539 0.00002 0.00001 0.00005 0.00006 2.85546 R4 2.63546 -0.00001 -0.00000 -0.00001 -0.00002 2.63544 R5 2.63449 -0.00001 0.00000 -0.00002 -0.00001 2.63448 R6 2.62095 0.00002 0.00001 0.00003 0.00004 2.62099 R7 2.04473 -0.00000 -0.00000 -0.00000 -0.00000 2.04472 R8 2.62267 -0.00000 -0.00001 0.00000 -0.00001 2.62267 R9 3.62379 -0.00001 0.00006 -0.00011 -0.00005 3.62374 R10 2.62836 -0.00000 0.00002 -0.00004 -0.00002 2.62834 R11 2.04360 0.00000 -0.00000 0.00002 0.00001 2.04361 R12 2.62672 0.00001 -0.00000 0.00003 0.00002 2.62675 R13 2.04714 0.00000 -0.00000 0.00000 0.00000 2.04714 R14 2.04781 0.00000 -0.00000 0.00002 0.00001 2.04782 R15 2.05709 -0.00000 0.00000 -0.00001 -0.00001 2.05708 R16 2.06740 -0.00000 -0.00001 0.00000 -0.00001 2.06739 R17 2.06627 0.00000 0.00001 0.00000 0.00001 2.06629 A1 2.10742 0.00000 0.00003 0.00003 0.00006 2.10748 A2 2.13732 0.00000 0.00007 -0.00018 -0.00011 2.13721 A3 2.03835 0.00001 -0.00010 0.00015 0.00005 2.03840 A4 2.08122 -0.00001 0.00007 -0.00017 -0.00011 2.08111 A5 2.10848 0.00002 -0.00008 0.00019 0.00011 2.10860 A6 2.09315 0.00002 0.00001 -0.00002 -0.00001 2.09314 A7 2.08072 -0.00000 -0.00002 0.00006 0.00005 2.08076 A8 2.09976 -0.00000 0.00000 -0.00005 -0.00005 2.09971 A9 2.10261 0.00000 0.00002 -0.00001 0.00001 2.10262 A10 2.12050 -0.00001 0.00002 -0.00007 -0.00005 2.12045 A11 2.08007 -0.00000 0.00000 -0.00002 -0.00002 2.08005 A12 2.08261 0.00001 -0.00002 0.00009 0.00007 2.08269 A13 2.07427 0.00001 -0.00001 0.00003 0.00002 2.07429 A14 2.10221 -0.00000 0.00001 0.00000 0.00001 2.10222 A15 2.10670 -0.00001 0.00000 -0.00003 -0.00003 2.10668 A16 2.10411 0.00001 -0.00000 0.00002 0.00002 2.10412 A17 2.08474 -0.00001 0.00001 -0.00008 -0.00007 2.08467 A18 2.09433 0.00000 -0.00001 0.00005 0.00005 2.09437 A19 2.09321 -0.00001 -0.00000 -0.00002 -0.00002 2.09319 A20 2.09803 0.00001 -0.00001 0.00004 0.00003 2.09805 A21 2.09176 0.00000 0.00001 -0.00002 -0.00001 2.09175 A22 1.92101 -0.00000 0.00003 -0.00005 -0.00002 1.92098 A23 1.91387 -0.00001 0.00002 -0.00004 -0.00003 1.91384 A24 1.92669 -0.00001 -0.00002 -0.00009 -0.00012 1.92658 A25 1.92049 0.00001 0.00002 0.00008 0.00009 1.92059 A26 1.92208 0.00002 -0.00004 0.00016 0.00012 1.92220 A27 1.85884 0.00000 0.00000 -0.00005 -0.00005 1.85879 D1 -1.25664 0.00265 0.00000 0.00000 0.00000 -1.25664 D2 1.91256 0.00170 -0.00008 0.00038 0.00030 1.91287 D3 1.90014 0.00143 0.00003 -0.00008 -0.00004 1.90010 D4 -1.21384 0.00047 -0.00004 0.00030 0.00026 -1.21358 D5 -0.03039 -0.00062 0.00024 0.00021 0.00045 -0.02994 D6 2.08468 -0.00062 0.00028 0.00025 0.00053 2.08521 D7 -2.15579 -0.00063 0.00028 0.00011 0.00039 -2.15540 D8 3.09574 0.00063 0.00020 0.00029 0.00050 3.09624 D9 -1.07238 0.00063 0.00025 0.00033 0.00058 -1.07180 D10 0.97034 0.00062 0.00025 0.00019 0.00044 0.97078 D11 -3.12717 -0.00050 -0.00003 0.00025 0.00022 -3.12694 D12 0.02875 -0.00056 -0.00012 0.00041 0.00029 0.02903 D13 -0.01294 0.00045 0.00004 -0.00012 -0.00008 -0.01301 D14 -3.14021 0.00039 -0.00005 0.00004 -0.00001 -3.14022 D15 -3.13852 0.00051 0.00010 -0.00031 -0.00021 -3.13873 D16 -0.01803 0.00057 0.00012 -0.00045 -0.00033 -0.01836 D17 0.03087 -0.00045 0.00002 0.00008 0.00010 0.03097 D18 -3.13182 -0.00039 0.00005 -0.00007 -0.00002 -3.13185 D19 -0.00694 -0.00018 -0.00008 0.00007 -0.00001 -0.00694 D20 3.13602 -0.00012 -0.00007 0.00005 -0.00002 3.13600 D21 3.12031 -0.00012 0.00001 -0.00008 -0.00007 3.12024 D22 -0.01991 -0.00006 0.00002 -0.00010 -0.00009 -0.02000 D23 0.00869 -0.00009 0.00006 0.00001 0.00007 0.00876 D24 -3.13426 0.00003 0.00001 0.00003 0.00003 -3.13422 D25 -3.13427 -0.00015 0.00005 0.00003 0.00008 -3.13419 D26 0.00597 -0.00003 -0.00000 0.00005 0.00005 0.00601 D27 0.00951 0.00009 0.00000 -0.00005 -0.00005 0.00946 D28 -3.13748 0.00015 0.00002 -0.00018 -0.00016 -3.13764 D29 -3.13072 -0.00003 0.00005 -0.00007 -0.00001 -3.13073 D30 0.00547 0.00003 0.00007 -0.00020 -0.00012 0.00535 D31 -0.02925 0.00018 -0.00004 0.00001 -0.00004 -0.02928 D32 3.13337 0.00012 -0.00007 0.00015 0.00008 3.13345 D33 3.11777 0.00012 -0.00006 0.00014 0.00008 3.11785 D34 -0.00279 0.00006 -0.00009 0.00028 0.00019 -0.00260 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000996 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-2.139775D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5104 -DE/DX = 0.0 ! ! R3 R(2,14) 1.511 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3941 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3869 -DE/DX = 0.0 ! ! R7 R(4,13) 1.082 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3879 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9176 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0837 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.094 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0934 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7462 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.4592 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.7887 -DE/DX = 0.0 ! ! A4 A(2,3,4) 119.2452 -DE/DX = 0.0 ! ! A5 A(2,3,8) 120.8072 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.9287 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2164 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.3075 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.4709 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4958 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.1792 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3249 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8467 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4479 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.7053 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5563 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4468 -DE/DX = 0.0 ! ! A18 A(8,7,10) 119.9961 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.932 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.208 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.849 -DE/DX = 0.0 ! ! A22 A(2,14,15) 110.0656 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.6565 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.3914 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.036 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.1269 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5035 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -72.0 -DE/DX = 0.0027 ! ! D2 D(1,2,3,8) 109.5819 -DE/DX = 0.0017 ! ! D3 D(14,2,3,4) 108.87 -DE/DX = 0.0014 ! ! D4 D(14,2,3,8) -69.5482 -DE/DX = 0.0005 ! ! D5 D(1,2,14,15) -1.7411 -DE/DX = -0.0006 ! ! D6 D(1,2,14,16) 119.4433 -DE/DX = -0.0006 ! ! D7 D(1,2,14,17) -123.5177 -DE/DX = -0.0006 ! ! D8 D(3,2,14,15) 177.3728 -DE/DX = 0.0006 ! ! D9 D(3,2,14,16) -61.4428 -DE/DX = 0.0006 ! ! D10 D(3,2,14,17) 55.5962 -DE/DX = 0.0006 ! ! D11 D(2,3,4,5) -179.1735 -DE/DX = -0.0005 ! ! D12 D(2,3,4,13) 1.647 -DE/DX = -0.0006 ! ! D13 D(8,3,4,5) -0.7412 -DE/DX = 0.0004 ! ! D14 D(8,3,4,13) -179.9207 -DE/DX = 0.0004 ! ! D15 D(2,3,8,7) -179.8238 -DE/DX = 0.0005 ! ! D16 D(2,3,8,9) -1.0329 -DE/DX = 0.0006 ! ! D17 D(4,3,8,7) 1.7688 -DE/DX = -0.0004 ! ! D18 D(4,3,8,9) -179.4403 -DE/DX = -0.0004 ! ! D19 D(3,4,5,6) -0.3974 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.6809 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 178.7807 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.1409 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.4981 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.5797 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.5804 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.3418 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.5449 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.7645 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.3771 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.3135 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.6758 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.529 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.6353 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.1599 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01405552 RMS(Int)= 0.00899327 Iteration 2 RMS(Cart)= 0.00019899 RMS(Int)= 0.00899208 Iteration 3 RMS(Cart)= 0.00000201 RMS(Int)= 0.00899208 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899208 Iteration 1 RMS(Cart)= 0.00806381 RMS(Int)= 0.00517154 Iteration 2 RMS(Cart)= 0.00463144 RMS(Int)= 0.00576876 Iteration 3 RMS(Cart)= 0.00266122 RMS(Int)= 0.00655408 Iteration 4 RMS(Cart)= 0.00152957 RMS(Int)= 0.00710487 Iteration 5 RMS(Cart)= 0.00087929 RMS(Int)= 0.00744666 Iteration 6 RMS(Cart)= 0.00050552 RMS(Int)= 0.00765028 Iteration 7 RMS(Cart)= 0.00029065 RMS(Int)= 0.00776951 Iteration 8 RMS(Cart)= 0.00016712 RMS(Int)= 0.00783873 Iteration 9 RMS(Cart)= 0.00009609 RMS(Int)= 0.00787876 Iteration 10 RMS(Cart)= 0.00005525 RMS(Int)= 0.00790184 Iteration 11 RMS(Cart)= 0.00003177 RMS(Int)= 0.00791514 Iteration 12 RMS(Cart)= 0.00001827 RMS(Int)= 0.00792279 Iteration 13 RMS(Cart)= 0.00001050 RMS(Int)= 0.00792719 Iteration 14 RMS(Cart)= 0.00000604 RMS(Int)= 0.00792972 Iteration 15 RMS(Cart)= 0.00000347 RMS(Int)= 0.00793118 Iteration 16 RMS(Cart)= 0.00000200 RMS(Int)= 0.00793202 Iteration 17 RMS(Cart)= 0.00000115 RMS(Int)= 0.00793250 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00793278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.067323 1.183187 2.810690 2 6 0 -0.379872 0.409004 2.184249 3 6 0 1.068209 0.188714 2.553045 4 6 0 1.976354 1.236488 2.403167 5 6 0 3.304701 1.035544 2.747932 6 6 0 3.746680 -0.178973 3.253738 7 6 0 2.831020 -1.214283 3.409392 8 6 0 1.499667 -1.040338 3.049761 9 1 0 0.796759 -1.855840 3.173077 10 1 0 3.163700 -2.163359 3.812039 11 1 0 4.784854 -0.314662 3.524451 12 35 0 4.555915 2.471586 2.525352 13 1 0 1.644965 2.197626 2.032783 14 6 0 -0.898834 -0.345442 0.982219 15 1 0 -1.953418 -0.123345 0.828724 16 1 0 -0.323477 -0.064679 0.094980 17 1 0 -0.756495 -1.421231 1.117088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210114 0.000000 3 C 2.369780 1.510456 0.000000 4 C 3.071301 2.506882 1.394640 0.000000 5 C 4.374966 3.779731 2.399374 1.386992 0.000000 6 C 5.022589 4.303250 2.792915 2.420962 1.387889 7 C 4.615559 3.800772 2.410235 2.783742 2.392409 8 C 3.404505 2.526336 1.394077 2.414384 2.767405 9 H 3.583547 2.737108 2.153677 3.398043 3.851054 10 H 5.486677 4.671580 3.392403 3.866997 3.374194 11 H 6.082844 5.384630 3.874335 3.398679 2.148695 12 Br 5.776002 5.360279 4.168496 2.862609 1.917628 13 H 2.998455 2.705933 2.153844 1.082030 2.148627 14 C 2.389226 1.511088 2.573339 3.576074 4.763881 15 H 2.533847 2.144036 3.492978 4.446474 5.716135 16 H 3.079863 2.143035 2.836033 3.508559 4.627345 17 H 3.122162 2.151845 2.825498 4.023174 5.018835 6 7 8 9 10 6 C 0.000000 7 C 1.390874 0.000000 8 C 2.415083 1.389997 0.000000 9 H 3.394175 2.146079 1.083665 0.000000 10 H 2.142278 1.083303 2.147382 2.470880 0.000000 11 H 1.081435 2.154072 3.397704 4.289941 2.475587 12 Br 2.865461 4.164423 4.685004 5.768658 5.007648 13 H 3.399436 3.865605 3.397023 4.295382 4.948787 14 C 5.173810 4.534077 3.241977 3.155344 5.274171 15 H 6.194749 5.544442 4.206861 4.007619 6.264721 16 H 5.153348 4.717813 3.606452 3.733345 5.511931 17 H 5.136834 4.262364 2.995091 2.613154 4.814711 11 12 13 14 15 11 H 0.000000 12 Br 2.968803 0.000000 13 H 4.289006 2.965014 0.000000 14 C 6.226412 6.330180 3.747238 0.000000 15 H 7.260018 7.209967 4.448036 1.088594 0.000000 16 H 6.157825 6.012305 3.570416 1.094100 1.788443 17 H 6.142186 6.734903 4.438652 1.093513 1.788935 16 17 16 H 0.000000 17 H 1.752838 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9213649 0.4624197 0.3962929 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.8778609446 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.040639 0.046225 -0.022769 Rot= 0.999988 -0.003398 0.003555 -0.000551 Ang= -0.57 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) = -2958.54269843 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000681984 0.000912323 -0.000762547 2 6 0.000577501 0.001465526 -0.000709584 3 6 -0.000556509 -0.000717084 -0.000410935 4 6 -0.000255527 0.000869657 0.001748592 5 6 -0.000223492 0.000040307 -0.000256297 6 6 -0.000116409 -0.000080235 0.000209860 7 6 0.000095374 -0.000143602 0.000119770 8 6 0.000541475 -0.000367009 -0.001143584 9 1 0.000071032 -0.000029758 -0.000105638 10 1 0.000027546 0.000016429 0.000029756 11 1 0.000014727 -0.000027928 -0.000047536 12 35 -0.000014469 -0.000035782 -0.000005022 13 1 -0.000146064 -0.000124663 0.000023212 14 6 -0.000599209 -0.001727411 0.001271716 15 1 0.000017513 -0.000123234 0.000044976 16 1 0.000082051 0.000220474 0.000351329 17 1 -0.000197523 -0.000148012 -0.000358067 ------------------------------------------------------------------- Cartesian Forces: Max 0.001748592 RMS 0.000579106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002137701 RMS 0.000464353 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00126 0.01291 0.01683 0.01818 0.02025 Eigenvalues --- 0.02268 0.02369 0.02568 0.02634 0.02891 Eigenvalues --- 0.03117 0.05707 0.05921 0.11817 0.12413 Eigenvalues --- 0.12752 0.13535 0.14102 0.14143 0.14968 Eigenvalues --- 0.15423 0.16631 0.18650 0.20341 0.21215 Eigenvalues --- 0.21957 0.23030 0.23656 0.28659 0.30934 Eigenvalues --- 0.32358 0.33636 0.34675 0.35577 0.35764 Eigenvalues --- 0.35796 0.36050 0.36302 0.41999 0.42993 Eigenvalues --- 0.45928 0.47227 0.48695 0.878891000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.75079044D-04 EMin= 1.25701008D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03175145 RMS(Int)= 0.00046446 Iteration 2 RMS(Cart)= 0.00079634 RMS(Int)= 0.00009581 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00009581 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28678 -0.00020 0.00000 0.00045 0.00045 2.28724 R2 2.85435 -0.00041 0.00000 -0.00271 -0.00271 2.85164 R3 2.85554 0.00009 0.00000 0.00072 0.00072 2.85626 R4 2.63549 -0.00010 0.00000 0.00062 0.00064 2.63613 R5 2.63442 0.00024 0.00000 0.00048 0.00050 2.63493 R6 2.62103 -0.00019 0.00000 -0.00058 -0.00058 2.62046 R7 2.04474 -0.00007 0.00000 -0.00027 -0.00027 2.04447 R8 2.62273 0.00018 0.00000 0.00038 0.00036 2.62309 R9 3.62379 -0.00004 0.00000 -0.00040 -0.00040 3.62339 R10 2.62837 -0.00008 0.00000 -0.00012 -0.00015 2.62822 R11 2.04362 0.00001 0.00000 0.00007 0.00007 2.04369 R12 2.62671 0.00003 0.00000 0.00004 0.00004 2.62675 R13 2.04715 0.00001 0.00000 -0.00002 -0.00002 2.04712 R14 2.04783 -0.00004 0.00000 -0.00017 -0.00017 2.04766 R15 2.05714 -0.00005 0.00000 -0.00021 -0.00021 2.05693 R16 2.06755 -0.00019 0.00000 -0.00022 -0.00022 2.06733 R17 2.06644 0.00008 0.00000 -0.00052 -0.00052 2.06592 A1 2.10777 -0.00049 0.00000 -0.00064 -0.00099 2.10678 A2 2.13662 0.00015 0.00000 -0.00072 -0.00107 2.13555 A3 2.03830 0.00036 0.00000 0.00281 0.00245 2.04076 A4 2.08113 -0.00072 0.00000 -0.00399 -0.00432 2.07681 A5 2.10864 0.00071 0.00000 0.00484 0.00450 2.11314 A6 2.09337 0.00001 0.00000 -0.00046 -0.00068 2.09268 A7 2.08068 -0.00005 0.00000 0.00048 0.00053 2.08122 A8 2.09983 -0.00016 0.00000 -0.00259 -0.00262 2.09722 A9 2.10261 0.00021 0.00000 0.00208 0.00205 2.10466 A10 2.12041 0.00006 0.00000 -0.00044 -0.00044 2.11997 A11 2.08007 -0.00002 0.00000 0.00046 0.00046 2.08053 A12 2.08269 -0.00005 0.00000 -0.00001 -0.00001 2.08269 A13 2.07432 0.00007 0.00000 0.00048 0.00044 2.07476 A14 2.10220 -0.00002 0.00000 -0.00022 -0.00020 2.10200 A15 2.10667 -0.00005 0.00000 -0.00025 -0.00023 2.10643 A16 2.10419 -0.00015 0.00000 -0.00028 -0.00030 2.10389 A17 2.08467 0.00004 0.00000 -0.00015 -0.00015 2.08452 A18 2.09433 0.00011 0.00000 0.00042 0.00043 2.09476 A19 2.09318 0.00006 0.00000 0.00005 0.00009 2.09327 A20 2.09816 0.00000 0.00000 0.00060 0.00057 2.09873 A21 2.09169 -0.00006 0.00000 -0.00072 -0.00075 2.09094 A22 1.92091 0.00003 0.00000 -0.00150 -0.00150 1.91941 A23 1.91383 -0.00068 0.00000 -0.00079 -0.00079 1.91305 A24 1.92663 0.00074 0.00000 0.00308 0.00308 1.92971 A25 1.92063 0.00019 0.00000 -0.00058 -0.00058 1.92005 A26 1.92219 -0.00028 0.00000 -0.00056 -0.00056 1.92163 A27 1.85878 0.00001 0.00000 0.00040 0.00040 1.85918 D1 -1.15192 0.00169 0.00000 0.00000 -0.00000 -1.15192 D2 1.97960 0.00147 0.00000 0.04578 0.04579 2.02539 D3 1.95658 0.00214 0.00000 0.04823 0.04823 2.00481 D4 -1.19508 0.00191 0.00000 0.09401 0.09401 -1.10106 D5 -0.05449 0.00029 0.00000 0.01753 0.01753 -0.03696 D6 2.06067 0.00010 0.00000 0.01535 0.01535 2.07602 D7 -2.17992 0.00014 0.00000 0.01719 0.01719 -2.16273 D8 3.12079 -0.00015 0.00000 -0.03156 -0.03156 3.08922 D9 -1.04724 -0.00034 0.00000 -0.03374 -0.03374 -1.08098 D10 0.99535 -0.00030 0.00000 -0.03190 -0.03190 0.96345 D11 3.13632 -0.00011 0.00000 0.02697 0.02686 -3.12000 D12 0.00673 -0.00015 0.00000 0.02976 0.02966 0.03639 D13 0.00471 0.00011 0.00000 -0.01843 -0.01841 -0.01370 D14 -3.12489 0.00007 0.00000 -0.01564 -0.01561 -3.14049 D15 -3.11834 0.00019 0.00000 -0.02338 -0.02348 3.14137 D16 0.00435 0.00020 0.00000 -0.02808 -0.02816 -0.02381 D17 0.01312 -0.00004 0.00000 0.02270 0.02270 0.03582 D18 3.13580 -0.00003 0.00000 0.01800 0.01802 -3.12936 D19 -0.01395 -0.00011 0.00000 0.00414 0.00412 -0.00983 D20 3.13127 -0.00006 0.00000 0.00207 0.00207 3.13334 D21 3.11562 -0.00008 0.00000 0.00132 0.00128 3.11690 D22 -0.02234 -0.00002 0.00000 -0.00076 -0.00078 -0.02312 D23 0.00511 0.00005 0.00000 0.00589 0.00590 0.01101 D24 -3.13309 0.00002 0.00000 0.00043 0.00044 -3.13264 D25 -3.14012 -0.00000 0.00000 0.00797 0.00796 -3.13216 D26 0.00487 -0.00004 0.00000 0.00251 0.00250 0.00737 D27 0.01308 0.00001 0.00000 -0.00164 -0.00163 0.01145 D28 -3.13166 -0.00000 0.00000 -0.00599 -0.00600 -3.13766 D29 -3.13192 0.00005 0.00000 0.00383 0.00384 -3.12808 D30 0.00653 0.00003 0.00000 -0.00052 -0.00053 0.00600 D31 -0.02219 -0.00001 0.00000 -0.01260 -0.01263 -0.03481 D32 3.13824 -0.00003 0.00000 -0.00794 -0.00798 3.13026 D33 3.12257 -0.00000 0.00000 -0.00822 -0.00822 3.11435 D34 -0.00019 -0.00002 0.00000 -0.00356 -0.00358 -0.00376 Item Value Threshold Converged? Maximum Force 0.001612 0.000450 NO RMS Force 0.000362 0.000300 NO Maximum Displacement 0.110379 0.001800 NO RMS Displacement 0.031598 0.001200 NO Predicted change in Energy=-1.918190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.065199 1.224067 2.771270 2 6 0 -0.372453 0.438775 2.164331 3 6 0 1.064857 0.210555 2.563332 4 6 0 1.980000 1.253672 2.420530 5 6 0 3.307370 1.041767 2.761239 6 6 0 3.743079 -0.181408 3.251915 7 6 0 2.823698 -1.215877 3.389465 8 6 0 1.494016 -1.031834 3.028611 9 1 0 0.790126 -1.849275 3.130916 10 1 0 3.153157 -2.173144 3.774971 11 1 0 4.780731 -0.325842 3.520238 12 35 0 4.566937 2.472163 2.551605 13 1 0 1.651405 2.219661 2.060846 14 6 0 -0.895587 -0.368424 0.998443 15 1 0 -1.951549 -0.155224 0.842611 16 1 0 -0.326941 -0.122237 0.096868 17 1 0 -0.750244 -1.437394 1.175498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210354 0.000000 3 C 2.368034 1.509021 0.000000 4 C 3.065474 2.502744 1.394981 0.000000 5 C 4.376380 3.776373 2.399780 1.386686 0.000000 6 C 5.032487 4.301752 2.792966 2.420559 1.388078 7 C 4.632388 3.801869 2.410545 2.783763 2.392815 8 C 3.421242 2.528512 1.394344 2.414432 2.767591 9 H 3.607909 2.742453 2.154189 3.398343 3.851143 10 H 5.508447 4.673992 3.392800 3.867025 3.374476 11 H 6.094102 5.383162 3.874418 3.398282 2.148773 12 Br 5.772951 5.355579 4.168882 2.862542 1.917418 13 H 2.979236 2.697826 2.152449 1.081888 2.149466 14 C 2.389082 1.511468 2.574380 3.594792 4.770842 15 H 2.531360 2.143204 3.491902 4.464515 5.724522 16 H 3.083827 2.142710 2.851542 3.551690 4.654244 17 H 3.119144 2.154188 2.817164 4.030654 5.012489 6 7 8 9 10 6 C 0.000000 7 C 1.390794 0.000000 8 C 2.414824 1.390015 0.000000 9 H 3.393575 2.145567 1.083576 0.000000 10 H 2.142104 1.083290 2.147648 2.470549 0.000000 11 H 1.081472 2.153890 3.397443 4.289213 2.475159 12 Br 2.865417 4.164437 4.684910 5.768426 5.007423 13 H 3.399835 3.865543 3.396109 4.294542 4.948759 14 C 5.160458 4.502027 3.204980 3.095479 5.230530 15 H 6.183382 5.514928 4.173603 3.952586 6.223243 16 H 5.150037 4.686552 3.569085 3.665508 5.463125 17 H 5.106756 4.209962 2.938573 2.523103 4.747117 11 12 13 14 15 11 H 0.000000 12 Br 2.968635 0.000000 13 H 4.289766 2.967311 0.000000 14 C 6.211429 6.349836 3.783391 0.000000 15 H 7.247234 7.232875 4.483910 1.088482 0.000000 16 H 6.152173 6.058604 3.640817 1.093985 1.787896 17 H 6.109422 6.741715 4.463834 1.093238 1.788270 16 17 16 H 0.000000 17 H 1.752788 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316729 0.4620651 0.3955149 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.9229405818 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.028154 0.033850 -0.016791 Rot= 0.999995 -0.001029 0.002682 0.001380 Ang= -0.37 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 Symmetry not 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) = -2958.54288285 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001080115 0.002830897 -0.002334260 2 6 -0.001805391 -0.003509807 0.004639096 3 6 0.001278952 -0.000373530 -0.005393625 4 6 -0.000582837 0.001032688 0.003064313 5 6 -0.000106050 0.000016458 0.000004987 6 6 0.000043074 0.000018003 -0.000007373 7 6 -0.000030035 -0.000045654 -0.000011898 8 6 0.000112062 -0.000041368 0.000078221 9 1 0.000046653 0.000035641 0.000009579 10 1 -0.000012496 -0.000001392 0.000007349 11 1 -0.000005984 -0.000001699 -0.000005877 12 35 0.000022750 0.000013546 0.000003718 13 1 -0.000004540 -0.000003386 -0.000025063 14 6 0.000049641 0.000029728 0.000021523 15 1 0.000008381 -0.000023918 0.000003157 16 1 -0.000026293 0.000002874 -0.000022053 17 1 -0.000068001 0.000020919 -0.000031792 ------------------------------------------------------------------- Cartesian Forces: Max 0.005393625 RMS 0.001353612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003196143 RMS 0.000556719 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.84D-04 DEPred=-1.92D-04 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 9.2871D-01 4.4687D-01 Trust test= 9.61D-01 RLast= 1.49D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.01356 0.01689 0.01819 0.02025 Eigenvalues --- 0.02267 0.02372 0.02569 0.02637 0.02891 Eigenvalues --- 0.03131 0.05715 0.05915 0.11810 0.12408 Eigenvalues --- 0.12746 0.13563 0.13931 0.14140 0.14968 Eigenvalues --- 0.15407 0.16628 0.18631 0.20327 0.21215 Eigenvalues --- 0.21946 0.23029 0.23675 0.28654 0.30930 Eigenvalues --- 0.32360 0.33640 0.34677 0.35579 0.35764 Eigenvalues --- 0.35800 0.36052 0.36302 0.42008 0.42991 Eigenvalues --- 0.45929 0.47209 0.48696 0.878931000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.58511432D-07 EMin= 1.25781304D-03 Quartic linear search produced a step of -0.02055. Iteration 1 RMS(Cart)= 0.00194909 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000197 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28724 0.00005 -0.00001 0.00012 0.00011 2.28734 R2 2.85164 0.00003 0.00006 -0.00012 -0.00006 2.85157 R3 2.85626 0.00002 -0.00001 -0.00000 -0.00002 2.85624 R4 2.63613 0.00005 -0.00001 0.00026 0.00024 2.63637 R5 2.63493 0.00008 -0.00001 0.00010 0.00009 2.63502 R6 2.62046 -0.00006 0.00001 -0.00019 -0.00018 2.62028 R7 2.04447 0.00001 0.00001 0.00002 0.00003 2.04450 R8 2.62309 0.00002 -0.00001 0.00003 0.00003 2.62311 R9 3.62339 0.00002 0.00001 0.00015 0.00016 3.62356 R10 2.62822 0.00003 0.00000 0.00004 0.00005 2.62827 R11 2.04369 -0.00001 -0.00000 -0.00001 -0.00001 2.04367 R12 2.62675 -0.00003 -0.00000 -0.00004 -0.00004 2.62671 R13 2.04712 0.00000 0.00000 -0.00002 -0.00001 2.04711 R14 2.04766 -0.00006 0.00000 -0.00014 -0.00013 2.04753 R15 2.05693 -0.00001 0.00000 -0.00002 -0.00002 2.05691 R16 2.06733 0.00001 0.00000 -0.00001 -0.00001 2.06732 R17 2.06592 -0.00003 0.00001 -0.00007 -0.00006 2.06586 A1 2.10678 -0.00010 0.00002 -0.00058 -0.00055 2.10623 A2 2.13555 -0.00004 0.00002 -0.00038 -0.00035 2.13520 A3 2.04076 0.00016 -0.00005 0.00096 0.00091 2.04167 A4 2.07681 -0.00011 0.00009 -0.00098 -0.00089 2.07592 A5 2.11314 0.00019 -0.00009 0.00133 0.00125 2.11439 A6 2.09268 -0.00004 0.00001 -0.00033 -0.00031 2.09237 A7 2.08122 0.00002 -0.00001 0.00019 0.00018 2.08139 A8 2.09722 -0.00001 0.00005 -0.00022 -0.00017 2.09705 A9 2.10466 -0.00000 -0.00004 0.00004 -0.00000 2.10465 A10 2.11997 0.00002 0.00001 0.00003 0.00004 2.12000 A11 2.08053 0.00001 -0.00001 0.00007 0.00006 2.08060 A12 2.08269 -0.00003 0.00000 -0.00010 -0.00010 2.08258 A13 2.07476 0.00000 -0.00001 -0.00006 -0.00007 2.07468 A14 2.10200 0.00000 0.00000 0.00007 0.00008 2.10207 A15 2.10643 -0.00000 0.00000 -0.00001 -0.00000 2.10643 A16 2.10389 -0.00001 0.00001 -0.00000 0.00000 2.10389 A17 2.08452 0.00002 0.00000 0.00010 0.00010 2.08462 A18 2.09476 -0.00001 -0.00001 -0.00009 -0.00010 2.09465 A19 2.09327 0.00002 -0.00000 0.00018 0.00018 2.09346 A20 2.09873 0.00001 -0.00001 0.00002 0.00001 2.09874 A21 2.09094 -0.00003 0.00002 -0.00021 -0.00019 2.09075 A22 1.91941 -0.00001 0.00003 -0.00034 -0.00031 1.91910 A23 1.91305 0.00003 0.00002 0.00029 0.00031 1.91336 A24 1.92971 0.00007 -0.00006 0.00062 0.00055 1.93026 A25 1.92005 -0.00002 0.00001 -0.00016 -0.00015 1.91991 A26 1.92163 -0.00006 0.00001 -0.00060 -0.00059 1.92104 A27 1.85918 -0.00001 -0.00001 0.00021 0.00021 1.85939 D1 -1.15192 0.00320 0.00000 0.00000 0.00000 -1.15192 D2 2.02539 0.00201 -0.00094 -0.00068 -0.00162 2.02377 D3 2.00481 0.00170 -0.00099 0.00008 -0.00091 2.00390 D4 -1.10106 0.00052 -0.00193 -0.00060 -0.00253 -1.10359 D5 -0.03696 -0.00076 -0.00036 0.00055 0.00019 -0.03678 D6 2.07602 -0.00078 -0.00032 0.00032 0.00000 2.07603 D7 -2.16273 -0.00073 -0.00035 0.00112 0.00077 -2.16196 D8 3.08922 0.00076 0.00065 0.00046 0.00111 3.09033 D9 -1.08098 0.00074 0.00069 0.00023 0.00093 -1.08005 D10 0.96345 0.00079 0.00066 0.00104 0.00169 0.96515 D11 -3.12000 -0.00063 -0.00055 -0.00081 -0.00136 -3.12136 D12 0.03639 -0.00071 -0.00061 -0.00114 -0.00175 0.03464 D13 -0.01370 0.00055 0.00038 -0.00010 0.00027 -0.01343 D14 -3.14049 0.00047 0.00032 -0.00044 -0.00012 -3.14061 D15 3.14137 0.00063 0.00048 0.00057 0.00106 -3.14075 D16 -0.02381 0.00070 0.00058 0.00038 0.00096 -0.02285 D17 0.03582 -0.00056 -0.00047 -0.00010 -0.00056 0.03525 D18 -3.12936 -0.00049 -0.00037 -0.00029 -0.00066 -3.13003 D19 -0.00983 -0.00021 -0.00008 0.00025 0.00017 -0.00966 D20 3.13334 -0.00014 -0.00004 0.00010 0.00005 3.13339 D21 3.11690 -0.00013 -0.00003 0.00058 0.00056 3.11746 D22 -0.02312 -0.00007 0.00002 0.00043 0.00044 -0.02268 D23 0.01101 -0.00012 -0.00012 -0.00019 -0.00031 0.01069 D24 -3.13264 0.00003 -0.00001 -0.00020 -0.00021 -3.13285 D25 -3.13216 -0.00018 -0.00016 -0.00003 -0.00020 -3.13236 D26 0.00737 -0.00003 -0.00005 -0.00004 -0.00009 0.00729 D27 0.01145 0.00011 0.00003 -0.00002 0.00002 0.01147 D28 -3.13766 0.00019 0.00012 0.00021 0.00033 -3.13733 D29 -3.12808 -0.00004 -0.00008 -0.00001 -0.00009 -3.12817 D30 0.00600 0.00004 0.00001 0.00022 0.00023 0.00622 D31 -0.03481 0.00023 0.00026 0.00015 0.00042 -0.03440 D32 3.13026 0.00016 0.00016 0.00035 0.00051 3.13078 D33 3.11435 0.00014 0.00017 -0.00007 0.00009 3.11444 D34 -0.00376 0.00008 0.00007 0.00012 0.00019 -0.00357 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006815 0.001800 NO RMS Displacement 0.001949 0.001200 NO Predicted change in Energy=-5.711535D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.063904 1.223187 2.772179 2 6 0 -0.372102 0.437739 2.164251 3 6 0 1.065179 0.208747 2.562781 4 6 0 1.979897 1.252386 2.419817 5 6 0 3.307176 1.041663 2.761224 6 6 0 3.743640 -0.180951 3.252666 7 6 0 2.824856 -1.215934 3.390591 8 6 0 1.495157 -1.032927 3.029354 9 1 0 0.791855 -1.850679 3.132476 10 1 0 3.154662 -2.172723 3.776965 11 1 0 4.781298 -0.324568 3.521374 12 35 0 4.565933 2.472857 2.551388 13 1 0 1.650835 2.217826 2.059048 14 6 0 -0.896722 -0.367173 0.997463 15 1 0 -1.952354 -0.151881 0.842343 16 1 0 -0.328153 -0.120859 0.095880 17 1 0 -0.753850 -1.436710 1.172889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210411 0.000000 3 C 2.367685 1.508987 0.000000 4 C 3.064267 2.502172 1.395109 0.000000 5 C 4.374861 3.776002 2.399933 1.386590 0.000000 6 C 5.031396 4.301948 2.793198 2.420513 1.388093 7 C 4.631868 3.802511 2.410695 2.783696 2.392797 8 C 3.421255 2.529411 1.394391 2.414366 2.767531 9 H 3.608644 2.743923 2.154180 3.398285 3.851014 10 H 5.508003 4.674764 3.392871 3.866949 3.374502 11 H 6.092883 5.383348 3.874644 3.398244 2.148825 12 Br 5.771091 5.354977 4.169125 2.862594 1.917503 13 H 2.977864 2.696675 2.152473 1.081901 2.149389 14 C 2.388894 1.511458 2.575065 3.594579 4.771628 15 H 2.530695 2.142962 3.492200 4.463517 5.724447 16 H 3.083888 2.142924 2.852300 3.551560 4.655226 17 H 3.119121 2.154551 2.819254 4.032300 5.015683 6 7 8 9 10 6 C 0.000000 7 C 1.390818 0.000000 8 C 2.414830 1.389994 0.000000 9 H 3.393445 2.145371 1.083506 0.000000 10 H 2.142181 1.083283 2.147559 2.470209 0.000000 11 H 1.081464 2.153904 3.397437 4.289046 2.475268 12 Br 2.865424 4.164467 4.684937 5.768387 5.007508 13 H 3.399807 3.865493 3.396046 4.294512 4.948702 14 C 5.162711 4.505286 3.208255 3.100059 5.234439 15 H 6.185050 5.517926 4.176672 3.957436 6.227151 16 H 5.152514 4.689965 3.572338 3.669824 5.467223 17 H 5.111733 4.215932 2.944068 2.529932 4.753881 11 12 13 14 15 11 H 0.000000 12 Br 2.968642 0.000000 13 H 4.289751 2.967362 0.000000 14 C 6.213844 6.349886 3.781433 0.000000 15 H 7.249075 7.231746 4.480943 1.088472 0.000000 16 H 6.154835 6.058792 3.638664 1.093980 1.787792 17 H 6.114745 6.744262 4.463567 1.093205 1.787864 16 17 16 H 0.000000 17 H 1.752892 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9304372 0.4621604 0.3955501 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 693.9098318179 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000186 -0.000951 0.000266 Rot= 1.000000 -0.000024 -0.000038 -0.000127 Ang= -0.02 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) = -2958.54288337 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001101518 0.002768938 -0.002342885 2 6 -0.001864927 -0.003476423 0.004632596 3 6 0.001432731 -0.000289989 -0.005302832 4 6 -0.000665289 0.001003619 0.002997827 5 6 -0.000021964 -0.000003366 -0.000002447 6 6 0.000011647 -0.000006941 0.000003779 7 6 -0.000000259 0.000006691 -0.000012896 8 6 -0.000003611 -0.000006026 0.000011437 9 1 -0.000001500 -0.000002358 -0.000003135 10 1 -0.000003202 -0.000003163 0.000002848 11 1 -0.000002669 0.000003483 -0.000002246 12 35 0.000002124 -0.000000535 0.000002743 13 1 0.000002906 -0.000000606 0.000003675 14 6 0.000019525 0.000010131 0.000017101 15 1 -0.000002994 -0.000001556 -0.000002307 16 1 -0.000003852 0.000000302 -0.000006349 17 1 -0.000000186 -0.000002202 0.000003091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005302832 RMS 0.001343755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003170511 RMS 0.000550678 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.24D-07 DEPred=-5.71D-07 R= 9.18D-01 Trust test= 9.18D-01 RLast= 5.44D-03 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00126 0.01379 0.01685 0.01820 0.02025 Eigenvalues --- 0.02271 0.02366 0.02567 0.02638 0.02889 Eigenvalues --- 0.03152 0.05701 0.05868 0.11813 0.12445 Eigenvalues --- 0.12746 0.13551 0.14110 0.14453 0.15012 Eigenvalues --- 0.15887 0.16630 0.18653 0.20262 0.21153 Eigenvalues --- 0.21934 0.23019 0.23681 0.28797 0.30916 Eigenvalues --- 0.32397 0.33626 0.34689 0.35574 0.35760 Eigenvalues --- 0.35806 0.36052 0.36334 0.41892 0.42946 Eigenvalues --- 0.45923 0.47111 0.48717 0.879541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.56964207D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89617 0.10383 Iteration 1 RMS(Cart)= 0.00022972 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28734 -0.00001 -0.00001 -0.00000 -0.00001 2.28733 R2 2.85157 0.00000 0.00001 0.00001 0.00002 2.85159 R3 2.85624 -0.00002 0.00000 -0.00006 -0.00005 2.85619 R4 2.63637 -0.00001 -0.00003 0.00002 -0.00001 2.63637 R5 2.63502 -0.00000 -0.00001 0.00003 0.00002 2.63504 R6 2.62028 -0.00001 0.00002 -0.00004 -0.00002 2.62026 R7 2.04450 -0.00000 -0.00000 -0.00000 -0.00001 2.04449 R8 2.62311 0.00001 -0.00000 0.00001 0.00000 2.62312 R9 3.62356 0.00000 -0.00002 0.00003 0.00001 3.62357 R10 2.62827 0.00000 -0.00000 0.00000 -0.00000 2.62826 R11 2.04367 -0.00000 0.00000 -0.00001 -0.00001 2.04366 R12 2.62671 -0.00001 0.00000 -0.00002 -0.00001 2.62670 R13 2.04711 0.00000 0.00000 0.00001 0.00001 2.04711 R14 2.04753 0.00000 0.00001 -0.00001 0.00000 2.04753 R15 2.05691 0.00000 0.00000 0.00001 0.00001 2.05692 R16 2.06732 0.00000 0.00000 0.00001 0.00001 2.06734 R17 2.06586 0.00000 0.00001 -0.00000 0.00001 2.06586 A1 2.10623 -0.00002 0.00006 -0.00006 0.00000 2.10623 A2 2.13520 0.00004 0.00004 0.00002 0.00006 2.13525 A3 2.04167 -0.00000 -0.00009 0.00004 -0.00006 2.04161 A4 2.07592 0.00002 0.00009 0.00005 0.00014 2.07606 A5 2.11439 -0.00003 -0.00013 -0.00002 -0.00015 2.11424 A6 2.09237 0.00004 0.00003 -0.00002 0.00001 2.09238 A7 2.08139 -0.00002 -0.00002 -0.00002 -0.00003 2.08136 A8 2.09705 0.00002 0.00002 0.00002 0.00004 2.09709 A9 2.10465 0.00001 0.00000 -0.00000 -0.00000 2.10465 A10 2.12000 0.00001 -0.00000 0.00005 0.00004 2.12005 A11 2.08060 0.00000 -0.00001 0.00001 0.00000 2.08060 A12 2.08258 -0.00001 0.00001 -0.00006 -0.00004 2.08254 A13 2.07468 0.00000 0.00001 -0.00003 -0.00002 2.07466 A14 2.10207 -0.00000 -0.00001 -0.00000 -0.00001 2.10206 A15 2.10643 0.00000 0.00000 0.00003 0.00003 2.10646 A16 2.10389 0.00000 -0.00000 -0.00000 -0.00000 2.10389 A17 2.08462 0.00000 -0.00001 0.00004 0.00003 2.08465 A18 2.09465 -0.00001 0.00001 -0.00004 -0.00003 2.09463 A19 2.09346 -0.00001 -0.00002 0.00002 0.00001 2.09346 A20 2.09874 0.00001 -0.00000 -0.00001 -0.00001 2.09873 A21 2.09075 0.00000 0.00002 -0.00001 0.00001 2.09076 A22 1.91910 0.00000 0.00003 -0.00001 0.00003 1.91913 A23 1.91336 0.00001 -0.00003 0.00008 0.00005 1.91340 A24 1.93026 -0.00001 -0.00006 0.00003 -0.00002 1.93024 A25 1.91991 -0.00001 0.00002 -0.00006 -0.00005 1.91986 A26 1.92104 -0.00000 0.00006 -0.00007 -0.00001 1.92103 A27 1.85939 0.00000 -0.00002 0.00003 0.00001 1.85940 D1 -1.15192 0.00317 -0.00000 0.00000 0.00000 -1.15192 D2 2.02377 0.00202 0.00017 -0.00008 0.00009 2.02386 D3 2.00390 0.00171 0.00009 -0.00001 0.00008 2.00399 D4 -1.10359 0.00056 0.00026 -0.00010 0.00017 -1.10342 D5 -0.03678 -0.00074 -0.00002 -0.00025 -0.00027 -0.03704 D6 2.07603 -0.00074 -0.00000 -0.00028 -0.00028 2.07575 D7 -2.16196 -0.00074 -0.00008 -0.00018 -0.00026 -2.16222 D8 3.09033 0.00074 -0.00012 -0.00024 -0.00035 3.08998 D9 -1.08005 0.00074 -0.00010 -0.00027 -0.00036 -1.08041 D10 0.96515 0.00074 -0.00018 -0.00016 -0.00034 0.96481 D11 -3.12136 -0.00060 0.00014 -0.00004 0.00011 -3.12126 D12 0.03464 -0.00067 0.00018 -0.00003 0.00015 0.03479 D13 -0.01343 0.00054 -0.00003 0.00005 0.00002 -0.01341 D14 -3.14061 0.00046 0.00001 0.00005 0.00006 -3.14055 D15 -3.14075 0.00062 -0.00011 -0.00005 -0.00016 -3.14092 D16 -0.02285 0.00069 -0.00010 0.00004 -0.00006 -0.02291 D17 0.03525 -0.00054 0.00006 -0.00014 -0.00008 0.03517 D18 -3.13003 -0.00047 0.00007 -0.00004 0.00003 -3.13000 D19 -0.00966 -0.00021 -0.00002 0.00007 0.00006 -0.00960 D20 3.13339 -0.00014 -0.00001 0.00007 0.00007 3.13346 D21 3.11746 -0.00014 -0.00006 0.00007 0.00001 3.11747 D22 -0.02268 -0.00007 -0.00005 0.00007 0.00002 -0.02266 D23 0.01069 -0.00011 0.00003 -0.00010 -0.00006 0.01063 D24 -3.13285 0.00003 0.00002 -0.00005 -0.00003 -3.13288 D25 -3.13236 -0.00018 0.00002 -0.00010 -0.00008 -3.13243 D26 0.00729 -0.00003 0.00001 -0.00005 -0.00005 0.00724 D27 0.01147 0.00011 -0.00000 0.00000 0.00000 0.01147 D28 -3.13733 0.00018 -0.00003 0.00012 0.00008 -3.13724 D29 -3.12817 -0.00004 0.00001 -0.00004 -0.00003 -3.12820 D30 0.00622 0.00004 -0.00002 0.00008 0.00005 0.00628 D31 -0.03440 0.00022 -0.00004 0.00011 0.00007 -0.03432 D32 3.13078 0.00015 -0.00005 0.00002 -0.00004 3.13074 D33 3.11444 0.00014 -0.00001 -0.00000 -0.00001 3.11443 D34 -0.00357 0.00007 -0.00002 -0.00010 -0.00012 -0.00369 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001006 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.127793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2104 -DE/DX = 0.0 ! ! R2 R(2,3) 1.509 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5115 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3951 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3944 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3866 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3881 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3908 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0835 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R16 R(14,16) 1.094 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0932 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6779 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.3377 -DE/DX = 0.0 ! ! A3 A(3,2,14) 116.9791 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.9416 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.1455 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8841 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.255 -DE/DX = 0.0 ! ! A8 A(3,4,13) 120.152 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.5878 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4673 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2094 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.3233 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8706 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4398 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6895 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5442 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4398 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0147 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9462 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.2488 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.7911 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.9563 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.6273 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.5957 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0026 -DE/DX = 0.0 ! ! A26 A(15,14,17) 110.0676 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5352 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -66.0001 -DE/DX = 0.0032 ! ! D2 D(1,2,3,8) 115.9535 -DE/DX = 0.002 ! ! D3 D(14,2,3,4) 114.8153 -DE/DX = 0.0017 ! ! D4 D(14,2,3,8) -63.2311 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) -2.1071 -DE/DX = -0.0007 ! ! D6 D(1,2,14,16) 118.9476 -DE/DX = -0.0007 ! ! D7 D(1,2,14,17) -123.8713 -DE/DX = -0.0007 ! ! D8 D(3,2,14,15) 177.063 -DE/DX = 0.0007 ! ! D9 D(3,2,14,16) -61.8824 -DE/DX = 0.0007 ! ! D10 D(3,2,14,17) 55.2988 -DE/DX = 0.0007 ! ! D11 D(2,3,4,5) -178.8409 -DE/DX = -0.0006 ! ! D12 D(2,3,4,13) 1.9848 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.7693 -DE/DX = 0.0005 ! ! D14 D(8,3,4,13) -179.9436 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) -179.952 -DE/DX = 0.0006 ! ! D16 D(2,3,8,9) -1.3092 -DE/DX = 0.0007 ! ! D17 D(4,3,8,7) 2.0198 -DE/DX = -0.0005 ! ! D18 D(4,3,8,9) -179.3374 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.5535 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.53 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 178.6172 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.2993 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.6128 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.499 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.4708 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.4174 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.6571 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.7555 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.2308 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.3566 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.9707 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.3803 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.4443 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.2048 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01403616 RMS(Int)= 0.00899244 Iteration 2 RMS(Cart)= 0.00020077 RMS(Int)= 0.00899127 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00899127 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899127 Iteration 1 RMS(Cart)= 0.00805092 RMS(Int)= 0.00516989 Iteration 2 RMS(Cart)= 0.00462313 RMS(Int)= 0.00576696 Iteration 3 RMS(Cart)= 0.00265592 RMS(Int)= 0.00655189 Iteration 4 RMS(Cart)= 0.00152621 RMS(Int)= 0.00710227 Iteration 5 RMS(Cart)= 0.00087718 RMS(Int)= 0.00744374 Iteration 6 RMS(Cart)= 0.00050421 RMS(Int)= 0.00764712 Iteration 7 RMS(Cart)= 0.00028984 RMS(Int)= 0.00776618 Iteration 8 RMS(Cart)= 0.00016662 RMS(Int)= 0.00783529 Iteration 9 RMS(Cart)= 0.00009578 RMS(Int)= 0.00787524 Iteration 10 RMS(Cart)= 0.00005506 RMS(Int)= 0.00789828 Iteration 11 RMS(Cart)= 0.00003165 RMS(Int)= 0.00791155 Iteration 12 RMS(Cart)= 0.00001820 RMS(Int)= 0.00791918 Iteration 13 RMS(Cart)= 0.00001046 RMS(Int)= 0.00792357 Iteration 14 RMS(Cart)= 0.00000601 RMS(Int)= 0.00792610 Iteration 15 RMS(Cart)= 0.00000346 RMS(Int)= 0.00792755 Iteration 16 RMS(Cart)= 0.00000199 RMS(Int)= 0.00792838 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00792886 Iteration 18 RMS(Cart)= 0.00000066 RMS(Int)= 0.00792914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.027570 1.280492 2.721673 2 6 0 -0.365848 0.440309 2.154407 3 6 0 1.074477 0.205518 2.538373 4 6 0 1.983675 1.257592 2.425142 5 6 0 3.308821 1.048357 2.775707 6 6 0 3.746503 -0.178691 3.255041 7 6 0 2.830361 -1.218250 3.375389 8 6 0 1.503075 -1.036638 3.004799 9 1 0 0.800993 -1.856580 3.098451 10 1 0 3.159893 -2.176828 3.757550 11 1 0 4.782160 -0.320821 3.532123 12 35 0 4.562110 2.488908 2.599532 13 1 0 1.652499 2.227331 2.078081 14 6 0 -0.913941 -0.384125 1.012278 15 1 0 -1.963239 -0.143845 0.850783 16 1 0 -0.339384 -0.181118 0.103622 17 1 0 -0.801183 -1.451611 1.219735 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210609 0.000000 3 C 2.368074 1.509004 0.000000 4 C 3.025898 2.502300 1.395107 0.000000 5 C 4.342937 3.776100 2.399791 1.386610 0.000000 6 C 5.020505 4.301858 2.793018 2.420579 1.388155 7 C 4.642703 3.802284 2.410568 2.783817 2.392917 8 C 3.442879 2.529311 1.394346 2.414637 2.767744 9 H 3.650592 2.743799 2.154235 3.398551 3.851237 10 H 5.528196 4.674433 3.392775 3.867046 3.374613 11 H 6.080625 5.383252 3.874465 3.398280 2.148846 12 Br 5.720115 5.355340 4.169076 2.862670 1.917540 13 H 2.914359 2.696849 2.152604 1.081907 2.149433 14 C 2.388701 1.511475 2.574966 3.617678 4.795144 15 H 2.530700 2.142973 3.492526 4.474457 5.737709 16 H 3.076377 2.143033 2.841919 3.585518 4.686261 17 H 3.125933 2.154644 2.828955 4.067951 5.055989 6 7 8 9 10 6 C 0.000000 7 C 1.390857 0.000000 8 C 2.414883 1.389966 0.000000 9 H 3.393503 2.145342 1.083511 0.000000 10 H 2.142237 1.083287 2.147490 2.470097 0.000000 11 H 1.081462 2.153942 3.397479 4.289093 2.475345 12 Br 2.865483 4.164605 4.685233 5.768725 5.007626 13 H 3.399857 3.865539 3.396266 4.294711 4.948684 14 C 5.176092 4.505535 3.199669 3.075912 5.229381 15 H 6.195388 5.523276 4.177583 3.953031 6.231276 16 H 5.160031 4.671978 3.541666 3.616162 5.438657 17 H 5.142397 4.229588 2.944192 2.502108 4.759892 11 12 13 14 15 11 H 0.000000 12 Br 2.968623 0.000000 13 H 4.289766 2.967519 0.000000 14 C 6.228899 6.384421 3.813430 0.000000 15 H 7.260945 7.250496 4.494697 1.088505 0.000000 16 H 6.164766 6.114184 3.696851 1.094067 1.787888 17 H 6.148134 6.796797 4.504656 1.093287 1.787946 16 17 16 H 0.000000 17 H 1.753031 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9323897 0.4634578 0.3950215 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0176552361 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.042902 0.043992 -0.025053 Rot= 0.999987 -0.003307 0.003773 -0.000585 Ang= -0.58 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) = -2958.54353546 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000807007 0.001196566 -0.001141284 2 6 0.000425428 0.000851814 -0.000070993 3 6 -0.000447139 -0.000644191 -0.001264218 4 6 -0.000262344 0.000932933 0.002192537 5 6 -0.000258863 0.000068982 -0.000251053 6 6 -0.000131195 -0.000103632 0.000213500 7 6 0.000120823 -0.000149857 0.000080052 8 6 0.000541678 -0.000326347 -0.001049779 9 1 0.000077894 -0.000007696 -0.000096198 10 1 0.000030123 0.000013297 0.000023682 11 1 0.000015718 -0.000024631 -0.000046997 12 35 -0.000005686 -0.000035576 -0.000000440 13 1 -0.000166251 -0.000143096 0.000009109 14 6 -0.000607089 -0.001595250 0.001370347 15 1 0.000016210 -0.000119653 0.000052432 16 1 0.000074281 0.000243001 0.000322893 17 1 -0.000230594 -0.000156664 -0.000343590 ------------------------------------------------------------------- Cartesian Forces: Max 0.002192537 RMS 0.000614422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002339492 RMS 0.000507323 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00126 0.01379 0.01685 0.01819 0.02025 Eigenvalues --- 0.02272 0.02366 0.02567 0.02638 0.02890 Eigenvalues --- 0.03148 0.05701 0.05868 0.11815 0.12446 Eigenvalues --- 0.12747 0.13546 0.14109 0.14454 0.15012 Eigenvalues --- 0.15893 0.16631 0.18653 0.20264 0.21156 Eigenvalues --- 0.21938 0.23020 0.23664 0.28790 0.30912 Eigenvalues --- 0.32392 0.33626 0.34688 0.35573 0.35760 Eigenvalues --- 0.35802 0.36051 0.36334 0.41891 0.42946 Eigenvalues --- 0.45923 0.47110 0.48716 0.879541000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.37580279D-04 EMin= 1.26136713D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02787124 RMS(Int)= 0.00039149 Iteration 2 RMS(Cart)= 0.00069034 RMS(Int)= 0.00008269 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00008269 Iteration 1 RMS(Cart)= 0.00000109 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28772 -0.00015 0.00000 0.00066 0.00066 2.28838 R2 2.85160 -0.00045 0.00000 -0.00292 -0.00292 2.84868 R3 2.85627 0.00010 0.00000 0.00095 0.00095 2.85723 R4 2.63637 -0.00007 0.00000 0.00095 0.00097 2.63734 R5 2.63493 0.00025 0.00000 0.00050 0.00052 2.63545 R6 2.62031 -0.00022 0.00000 -0.00074 -0.00074 2.61957 R7 2.04451 -0.00008 0.00000 -0.00022 -0.00022 2.04428 R8 2.62323 0.00019 0.00000 0.00039 0.00037 2.62360 R9 3.62362 -0.00003 0.00000 -0.00026 -0.00026 3.62337 R10 2.62834 -0.00010 0.00000 -0.00011 -0.00013 2.62820 R11 2.04367 0.00001 0.00000 0.00010 0.00010 2.04377 R12 2.62666 0.00003 0.00000 0.00009 0.00008 2.62674 R13 2.04712 0.00001 0.00000 -0.00008 -0.00008 2.04704 R14 2.04754 -0.00005 0.00000 -0.00036 -0.00036 2.04718 R15 2.05698 -0.00005 0.00000 -0.00026 -0.00026 2.05671 R16 2.06749 -0.00018 0.00000 -0.00032 -0.00032 2.06717 R17 2.06601 0.00006 0.00000 -0.00058 -0.00058 2.06543 A1 2.10654 -0.00049 0.00000 -0.00161 -0.00192 2.10462 A2 2.13462 0.00010 0.00000 -0.00117 -0.00148 2.13314 A3 2.04151 0.00039 0.00000 0.00417 0.00386 2.04537 A4 2.07608 -0.00065 0.00000 -0.00539 -0.00565 2.07043 A5 2.11428 0.00068 0.00000 0.00638 0.00611 2.12039 A6 2.09282 -0.00003 0.00000 -0.00086 -0.00104 2.09178 A7 2.08117 -0.00003 0.00000 0.00083 0.00086 2.08203 A8 2.09726 -0.00019 0.00000 -0.00313 -0.00315 2.09412 A9 2.10469 0.00022 0.00000 0.00228 0.00226 2.10695 A10 2.12000 0.00006 0.00000 -0.00060 -0.00061 2.11939 A11 2.08063 -0.00000 0.00000 0.00060 0.00060 2.08123 A12 2.08255 -0.00006 0.00000 0.00001 0.00002 2.08257 A13 2.07473 0.00007 0.00000 0.00053 0.00050 2.07523 A14 2.10201 -0.00003 0.00000 -0.00015 -0.00014 2.10187 A15 2.10644 -0.00004 0.00000 -0.00036 -0.00035 2.10609 A16 2.10396 -0.00015 0.00000 -0.00027 -0.00029 2.10367 A17 2.08465 0.00004 0.00000 -0.00018 -0.00017 2.08447 A18 2.09457 0.00011 0.00000 0.00043 0.00044 2.09501 A19 2.09336 0.00007 0.00000 0.00019 0.00022 2.09358 A20 2.09889 -0.00001 0.00000 0.00062 0.00060 2.09949 A21 2.09074 -0.00007 0.00000 -0.00090 -0.00092 2.08982 A22 1.91906 0.00001 0.00000 -0.00197 -0.00197 1.91709 A23 1.91340 -0.00066 0.00000 -0.00046 -0.00046 1.91293 A24 1.93028 0.00075 0.00000 0.00359 0.00359 1.93387 A25 1.91991 0.00017 0.00000 -0.00041 -0.00041 1.91950 A26 1.92102 -0.00029 0.00000 -0.00136 -0.00136 1.91966 A27 1.85939 0.00001 0.00000 0.00070 0.00069 1.86009 D1 -1.04720 0.00211 0.00000 0.00000 0.00000 -1.04720 D2 2.09057 0.00170 0.00000 0.04039 0.04041 2.13098 D3 2.06046 0.00234 0.00000 0.04529 0.04528 2.10574 D4 -1.08495 0.00194 0.00000 0.08568 0.08569 -0.99926 D5 -0.06159 0.00019 0.00000 0.02096 0.02096 -0.04063 D6 2.05121 -0.00001 0.00000 0.01891 0.01891 2.07012 D7 -2.18674 0.00005 0.00000 0.02162 0.02162 -2.16512 D8 3.11453 -0.00004 0.00000 -0.02510 -0.02511 3.08942 D9 -1.05586 -0.00023 0.00000 -0.02716 -0.02716 -1.08302 D10 0.98938 -0.00018 0.00000 -0.02445 -0.02445 0.96493 D11 -3.14106 -0.00021 0.00000 0.02283 0.02269 -3.11836 D12 0.01258 -0.00026 0.00000 0.02477 0.02465 0.03723 D13 0.00430 0.00019 0.00000 -0.01707 -0.01705 -0.01275 D14 -3.12525 0.00014 0.00000 -0.01513 -0.01509 -3.14034 D15 -3.12042 0.00027 0.00000 -0.02022 -0.02034 -3.14076 D16 -0.00011 0.00030 0.00000 -0.02488 -0.02498 -0.02509 D17 0.01732 -0.00014 0.00000 0.02055 0.02055 0.03787 D18 3.13763 -0.00011 0.00000 0.01589 0.01591 -3.12965 D19 -0.01660 -0.00013 0.00000 0.00413 0.00411 -0.01249 D20 3.12872 -0.00007 0.00000 0.00199 0.00199 3.13071 D21 3.11289 -0.00009 0.00000 0.00215 0.00210 3.11500 D22 -0.02497 -0.00003 0.00000 0.00001 -0.00002 -0.02499 D23 0.00697 0.00003 0.00000 0.00535 0.00537 0.01234 D24 -3.13175 0.00002 0.00000 0.00006 0.00007 -3.13168 D25 -3.13835 -0.00003 0.00000 0.00750 0.00749 -3.13086 D26 0.00611 -0.00004 0.00000 0.00221 0.00220 0.00831 D27 0.01508 0.00002 0.00000 -0.00191 -0.00190 0.01318 D28 -3.13124 0.00003 0.00000 -0.00578 -0.00580 -3.13704 D29 -3.12939 0.00003 0.00000 0.00340 0.00341 -3.12598 D30 0.00747 0.00004 0.00000 -0.00048 -0.00049 0.00698 D31 -0.02720 0.00004 0.00000 -0.01100 -0.01103 -0.03823 D32 3.13557 0.00001 0.00000 -0.00638 -0.00643 3.12914 D33 3.11915 0.00003 0.00000 -0.00710 -0.00710 3.11204 D34 -0.00126 -0.00000 0.00000 -0.00248 -0.00251 -0.00377 Item Value Threshold Converged? Maximum Force 0.001564 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.104365 0.001800 NO RMS Displacement 0.027752 0.001200 NO Predicted change in Energy=-1.719750D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.020827 1.315079 2.683133 2 6 0 -0.356936 0.464784 2.132982 3 6 0 1.072388 0.221429 2.545575 4 6 0 1.986804 1.270409 2.439513 5 6 0 3.310719 1.053981 2.788806 6 6 0 3.743921 -0.179619 3.255805 7 6 0 2.826130 -1.219514 3.358577 8 6 0 1.500644 -1.031014 2.984837 9 1 0 0.799202 -1.853217 3.059290 10 1 0 3.153924 -2.184410 3.725935 11 1 0 4.778902 -0.327918 3.532391 12 35 0 4.569569 2.491013 2.625482 13 1 0 1.656738 2.243107 2.100130 14 6 0 -0.913984 -0.402542 1.026853 15 1 0 -1.962902 -0.163191 0.862473 16 1 0 -0.344240 -0.236345 0.107948 17 1 0 -0.806648 -1.462032 1.272957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210958 0.000000 3 C 2.365701 1.507456 0.000000 4 C 3.017812 2.497220 1.395622 0.000000 5 C 4.340695 3.772129 2.400506 1.386217 0.000000 6 C 5.026420 4.300351 2.793269 2.419995 1.388351 7 C 4.656121 3.804057 2.410995 2.783677 2.393375 8 C 3.457310 2.532523 1.394621 2.414596 2.768033 9 H 3.673159 2.750969 2.154690 3.398758 3.851321 10 H 5.546386 4.677806 3.393243 3.866888 3.374903 11 H 6.087490 5.381781 3.874769 3.397771 2.148982 12 Br 5.713027 5.349637 4.169852 2.862715 1.917405 13 H 2.893179 2.686707 2.151062 1.081789 2.150337 14 C 2.388494 1.511978 2.577118 3.634411 4.803546 15 H 2.527368 2.141885 3.491955 4.488033 5.744854 16 H 3.081601 2.143013 2.856295 3.624951 4.712820 17 H 3.121989 2.157430 2.825664 4.078046 5.057750 6 7 8 9 10 6 C 0.000000 7 C 1.390786 0.000000 8 C 2.414662 1.390010 0.000000 9 H 3.392774 2.144665 1.083319 0.000000 10 H 2.142033 1.083247 2.147762 2.469578 0.000000 11 H 1.081517 2.153712 3.397225 4.288166 2.474788 12 Br 2.865533 4.164735 4.685309 5.768552 5.007457 13 H 3.400223 3.865347 3.395135 4.293626 4.948506 14 C 5.168559 4.482503 3.171610 3.028245 5.196919 15 H 6.188387 5.502834 4.153757 3.912980 6.202148 16 H 5.159969 4.645907 3.508787 3.554175 5.396474 17 H 5.126787 4.195915 2.905152 2.433674 4.714346 11 12 13 14 15 11 H 0.000000 12 Br 2.968616 0.000000 13 H 4.290624 2.970192 0.000000 14 C 6.220309 6.402940 3.841874 0.000000 15 H 7.253104 7.268162 4.519276 1.088365 0.000000 16 H 6.162937 6.158083 3.757710 1.093899 1.787379 17 H 6.131038 6.808789 4.525543 1.092981 1.786732 16 17 16 H 0.000000 17 H 1.753104 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9403923 0.4634087 0.3943043 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0595948173 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.028506 0.029471 -0.017327 Rot= 0.999995 -0.001107 0.002662 0.000926 Ang= -0.35 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 Symmetry not 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) = -2958.54370548 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001287030 0.002749638 -0.002786917 2 6 -0.002177765 -0.003546872 0.005247742 3 6 0.001575988 -0.000232206 -0.005838057 4 6 -0.000668191 0.001013102 0.003280449 5 6 -0.000136004 0.000013624 -0.000008650 6 6 0.000054109 -0.000045310 0.000014806 7 6 0.000007680 0.000019138 -0.000071706 8 6 0.000057750 -0.000032156 0.000083841 9 1 0.000026526 0.000009456 0.000006545 10 1 -0.000011394 -0.000016286 0.000012309 11 1 -0.000013889 0.000011760 -0.000005581 12 35 0.000006429 -0.000007031 0.000012079 13 1 0.000007372 -0.000008211 0.000006165 14 6 0.000059497 0.000079167 0.000090229 15 1 -0.000010393 -0.000013501 -0.000008255 16 1 -0.000025516 0.000001096 -0.000044305 17 1 -0.000039227 0.000004592 0.000009307 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838057 RMS 0.001473731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003457315 RMS 0.000601173 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.70D-04 DEPred=-1.72D-04 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.2871D-01 4.0400D-01 Trust test= 9.89D-01 RLast= 1.35D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.01388 0.01693 0.01822 0.02025 Eigenvalues --- 0.02274 0.02373 0.02567 0.02638 0.02893 Eigenvalues --- 0.03139 0.05715 0.05861 0.11810 0.12444 Eigenvalues --- 0.12745 0.13574 0.14105 0.14423 0.15012 Eigenvalues --- 0.15893 0.16629 0.18627 0.20254 0.21156 Eigenvalues --- 0.21929 0.23020 0.23687 0.28796 0.30915 Eigenvalues --- 0.32401 0.33629 0.34689 0.35575 0.35761 Eigenvalues --- 0.35806 0.36052 0.36334 0.41897 0.42944 Eigenvalues --- 0.45923 0.47090 0.48716 0.879471000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.97217501D-07 EMin= 1.26144936D-03 Quartic linear search produced a step of 0.00633. Iteration 1 RMS(Cart)= 0.00123599 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28838 -0.00004 0.00000 0.00001 0.00001 2.28839 R2 2.84868 0.00006 -0.00002 0.00010 0.00009 2.84876 R3 2.85723 -0.00007 0.00001 -0.00032 -0.00031 2.85692 R4 2.63734 0.00002 0.00001 0.00012 0.00013 2.63747 R5 2.63545 0.00007 0.00000 0.00015 0.00015 2.63560 R6 2.61957 -0.00007 -0.00000 -0.00020 -0.00020 2.61937 R7 2.04428 -0.00001 -0.00000 -0.00002 -0.00002 2.04426 R8 2.62360 0.00003 0.00000 0.00006 0.00006 2.62367 R9 3.62337 -0.00000 -0.00000 0.00002 0.00002 3.62339 R10 2.62820 -0.00003 -0.00000 -0.00007 -0.00007 2.62813 R11 2.04377 -0.00002 0.00000 -0.00005 -0.00004 2.04373 R12 2.62674 -0.00003 0.00000 -0.00004 -0.00004 2.62670 R13 2.04704 0.00002 -0.00000 0.00003 0.00003 2.04707 R14 2.04718 -0.00002 -0.00000 -0.00007 -0.00007 2.04711 R15 2.05671 0.00001 -0.00000 0.00002 0.00002 2.05673 R16 2.06717 0.00002 -0.00000 0.00004 0.00004 2.06721 R17 2.06543 -0.00001 -0.00000 0.00005 0.00004 2.06548 A1 2.10462 -0.00006 -0.00001 -0.00031 -0.00033 2.10429 A2 2.13314 -0.00005 -0.00001 -0.00029 -0.00030 2.13284 A3 2.04537 0.00013 0.00002 0.00060 0.00062 2.04599 A4 2.07043 0.00002 -0.00004 0.00003 -0.00001 2.07042 A5 2.12039 0.00004 0.00004 0.00023 0.00026 2.12066 A6 2.09178 -0.00002 -0.00001 -0.00026 -0.00027 2.09151 A7 2.08203 -0.00001 0.00001 0.00005 0.00006 2.08209 A8 2.09412 0.00001 -0.00002 0.00000 -0.00002 2.09410 A9 2.10695 0.00000 0.00001 -0.00006 -0.00005 2.10690 A10 2.11939 0.00005 -0.00000 0.00019 0.00019 2.11957 A11 2.08123 0.00000 0.00000 0.00003 0.00003 2.08126 A12 2.08257 -0.00005 0.00000 -0.00022 -0.00022 2.08235 A13 2.07523 -0.00002 0.00000 -0.00016 -0.00015 2.07507 A14 2.10187 -0.00000 -0.00000 0.00001 0.00000 2.10188 A15 2.10609 0.00002 -0.00000 0.00015 0.00015 2.10624 A16 2.10367 0.00000 -0.00000 0.00002 0.00002 2.10369 A17 2.08447 0.00002 -0.00000 0.00015 0.00015 2.08462 A18 2.09501 -0.00002 0.00000 -0.00016 -0.00016 2.09485 A19 2.09358 0.00002 0.00000 0.00019 0.00019 2.09377 A20 2.09949 0.00001 0.00000 0.00002 0.00002 2.09951 A21 2.08982 -0.00003 -0.00001 -0.00019 -0.00020 2.08962 A22 1.91709 0.00000 -0.00001 -0.00015 -0.00016 1.91692 A23 1.91293 0.00006 -0.00000 0.00082 0.00081 1.91375 A24 1.93387 0.00000 0.00002 -0.00021 -0.00019 1.93368 A25 1.91950 -0.00003 -0.00000 -0.00011 -0.00011 1.91938 A26 1.91966 -0.00003 -0.00001 -0.00054 -0.00055 1.91912 A27 1.86009 0.00000 0.00000 0.00021 0.00021 1.86030 D1 -1.04720 0.00346 0.00000 0.00000 0.00000 -1.04720 D2 2.13098 0.00220 0.00026 0.00017 0.00043 2.13141 D3 2.10574 0.00187 0.00029 0.00022 0.00051 2.10624 D4 -0.99926 0.00062 0.00054 0.00039 0.00094 -0.99833 D5 -0.04063 -0.00082 0.00013 0.00205 0.00218 -0.03845 D6 2.07012 -0.00082 0.00012 0.00234 0.00246 2.07257 D7 -2.16512 -0.00078 0.00014 0.00296 0.00310 -2.16202 D8 3.08942 0.00080 -0.00016 0.00182 0.00167 3.09109 D9 -1.08302 0.00079 -0.00017 0.00211 0.00194 -1.08108 D10 0.96493 0.00083 -0.00015 0.00274 0.00258 0.96751 D11 -3.11836 -0.00065 0.00014 0.00013 0.00027 -3.11809 D12 0.03723 -0.00072 0.00016 0.00037 0.00052 0.03775 D13 -0.01275 0.00059 -0.00011 -0.00003 -0.00014 -0.01289 D14 -3.14034 0.00051 -0.00010 0.00020 0.00011 -3.14023 D15 -3.14076 0.00066 -0.00013 -0.00089 -0.00102 3.14140 D16 -0.02509 0.00075 -0.00016 -0.00045 -0.00061 -0.02570 D17 0.03787 -0.00061 0.00013 -0.00072 -0.00059 0.03727 D18 -3.12965 -0.00052 0.00010 -0.00028 -0.00018 -3.12983 D19 -0.01249 -0.00021 0.00003 0.00072 0.00075 -0.01174 D20 3.13071 -0.00015 0.00001 0.00061 0.00062 3.13133 D21 3.11500 -0.00014 0.00001 0.00049 0.00050 3.11550 D22 -0.02499 -0.00007 -0.00000 0.00037 0.00037 -0.02462 D23 0.01234 -0.00013 0.00003 -0.00064 -0.00060 0.01173 D24 -3.13168 0.00003 0.00000 -0.00034 -0.00034 -3.13202 D25 -3.13086 -0.00020 0.00005 -0.00052 -0.00048 -3.13134 D26 0.00831 -0.00004 0.00001 -0.00023 -0.00021 0.00809 D27 0.01318 0.00011 -0.00001 -0.00014 -0.00015 0.01303 D28 -3.13704 0.00021 -0.00004 0.00044 0.00040 -3.13664 D29 -3.12598 -0.00005 0.00002 -0.00044 -0.00042 -3.12640 D30 0.00698 0.00004 -0.00000 0.00014 0.00014 0.00712 D31 -0.03823 0.00026 -0.00007 0.00081 0.00074 -0.03749 D32 3.12914 0.00017 -0.00004 0.00036 0.00032 3.12947 D33 3.11204 0.00016 -0.00004 0.00023 0.00018 3.11222 D34 -0.00377 0.00007 -0.00002 -0.00022 -0.00024 -0.00401 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.006035 0.001800 NO RMS Displacement 0.001236 0.001200 NO Predicted change in Energy=-2.650325D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.020590 1.315258 2.682342 2 6 0 -0.356772 0.464777 2.132373 3 6 0 1.072427 0.221498 2.545609 4 6 0 1.986914 1.270525 2.439732 5 6 0 3.310672 1.054184 2.789250 6 6 0 3.744278 -0.179578 3.255544 7 6 0 2.826607 -1.219559 3.357999 8 6 0 1.500993 -1.030933 2.984854 9 1 0 0.799750 -1.853248 3.059413 10 1 0 3.154330 -2.184587 3.725127 11 1 0 4.779293 -0.327724 3.531992 12 35 0 4.569320 2.491548 2.627148 13 1 0 1.656865 2.243272 2.100507 14 6 0 -0.914334 -0.402656 1.026811 15 1 0 -1.962686 -0.161501 0.861385 16 1 0 -0.343822 -0.239250 0.107858 17 1 0 -0.809841 -1.462028 1.274743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210965 0.000000 3 C 2.365530 1.507501 0.000000 4 C 3.017605 2.497311 1.395691 0.000000 5 C 4.340440 3.772139 2.400514 1.386110 0.000000 6 C 5.026635 4.300618 2.793502 2.420056 1.388384 7 C 4.656472 3.804346 2.411175 2.783669 2.393261 8 C 3.457529 2.532817 1.394700 2.414536 2.767835 9 H 3.673589 2.751398 2.154743 3.398724 3.851088 10 H 5.546735 4.678016 3.393350 3.866897 3.374899 11 H 6.087687 5.382021 3.874977 3.397765 2.148995 12 Br 5.712600 5.349671 4.169896 2.862663 1.917417 13 H 2.892837 2.686781 2.151106 1.081778 2.150204 14 C 2.388158 1.511815 2.577505 3.634985 4.804086 15 H 2.526706 2.141634 3.492164 4.487897 5.744811 16 H 3.082608 2.143474 2.856690 3.626208 4.713615 17 H 3.120748 2.157169 2.827064 4.079937 5.060008 6 7 8 9 10 6 C 0.000000 7 C 1.390747 0.000000 8 C 2.414623 1.389989 0.000000 9 H 3.392622 2.144496 1.083283 0.000000 10 H 2.142103 1.083265 2.147660 2.469211 0.000000 11 H 1.081493 2.153747 3.397222 4.288043 2.475024 12 Br 2.865395 4.164553 4.685132 5.768342 5.007393 13 H 3.400236 3.865331 3.395112 4.293673 4.948507 14 C 5.169108 4.482901 3.172139 3.028824 5.197135 15 H 6.188841 5.503626 4.154769 3.914638 6.203043 16 H 5.159849 4.645002 3.508164 3.553087 5.395001 17 H 5.129156 4.197916 2.906936 2.434931 4.716050 11 12 13 14 15 11 H 0.000000 12 Br 2.968354 0.000000 13 H 4.290539 2.970082 0.000000 14 C 6.220846 6.403745 3.842502 0.000000 15 H 7.253554 7.267991 4.518794 1.088377 0.000000 16 H 6.162696 6.159793 3.759829 1.093919 1.787335 17 H 6.133534 6.811397 4.527226 1.093004 1.786417 16 17 16 H 0.000000 17 H 1.753277 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9405271 0.4633984 0.3942729 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.0556560895 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.02D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.001134 0.001335 -0.000537 Rot= 1.000000 -0.000154 0.000096 -0.000062 Ang= -0.02 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) = -2958.54370577 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001272114 0.002787962 -0.002780031 2 6 -0.002156652 -0.003488723 0.005364102 3 6 0.001663053 -0.000300781 -0.005883524 4 6 -0.000780400 0.001008181 0.003287380 5 6 -0.000022605 -0.000010532 -0.000004256 6 6 0.000012459 -0.000011027 0.000012559 7 6 -0.000000663 0.000009892 -0.000013019 8 6 0.000001744 0.000002867 0.000010823 9 1 -0.000000371 -0.000004882 -0.000001727 10 1 -0.000000457 -0.000004366 0.000000770 11 1 -0.000002083 0.000004817 -0.000003579 12 35 0.000006203 0.000004677 0.000000966 13 1 0.000001109 -0.000003001 0.000001704 14 6 0.000023946 0.000002817 0.000009355 15 1 -0.000005068 0.000002564 -0.000000403 16 1 -0.000007221 -0.000001463 -0.000001404 17 1 -0.000005107 0.000000998 0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.005883524 RMS 0.001486029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003468681 RMS 0.000602367 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.88D-07 DEPred=-2.65D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.53D-03 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00120 0.01381 0.01693 0.01822 0.02020 Eigenvalues --- 0.02268 0.02380 0.02577 0.02636 0.02865 Eigenvalues --- 0.03121 0.05679 0.05781 0.11815 0.12437 Eigenvalues --- 0.12732 0.13423 0.14100 0.14381 0.15009 Eigenvalues --- 0.15798 0.16613 0.19226 0.20314 0.21067 Eigenvalues --- 0.21997 0.22883 0.23677 0.28732 0.30934 Eigenvalues --- 0.32146 0.33660 0.34692 0.35463 0.35740 Eigenvalues --- 0.35781 0.36008 0.36374 0.42174 0.42986 Eigenvalues --- 0.45921 0.46886 0.48673 0.879551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.54962806D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.30591 -0.30591 Iteration 1 RMS(Cart)= 0.00034702 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28839 -0.00000 0.00000 -0.00001 -0.00000 2.28839 R2 2.84876 0.00001 0.00003 0.00001 0.00003 2.84880 R3 2.85692 -0.00001 -0.00009 0.00005 -0.00004 2.85688 R4 2.63747 -0.00002 0.00004 -0.00007 -0.00003 2.63745 R5 2.63560 -0.00000 0.00005 -0.00003 0.00002 2.63562 R6 2.61937 -0.00000 -0.00006 0.00005 -0.00002 2.61935 R7 2.04426 -0.00000 -0.00001 -0.00000 -0.00001 2.04425 R8 2.62367 0.00001 0.00002 -0.00001 0.00001 2.62368 R9 3.62339 0.00001 0.00001 0.00005 0.00005 3.62345 R10 2.62813 0.00000 -0.00002 0.00001 -0.00001 2.62812 R11 2.04373 -0.00000 -0.00001 0.00000 -0.00001 2.04371 R12 2.62670 -0.00000 -0.00001 0.00001 -0.00001 2.62669 R13 2.04707 0.00000 0.00001 0.00000 0.00001 2.04709 R14 2.04711 0.00000 -0.00002 0.00003 0.00001 2.04712 R15 2.05673 0.00001 0.00001 0.00001 0.00002 2.05675 R16 2.06721 -0.00000 0.00001 -0.00003 -0.00002 2.06719 R17 2.06548 -0.00000 0.00001 -0.00001 0.00001 2.06549 A1 2.10429 -0.00000 -0.00010 0.00013 0.00003 2.10432 A2 2.13284 0.00002 -0.00009 0.00006 -0.00003 2.13281 A3 2.04599 0.00000 0.00019 -0.00019 0.00000 2.04599 A4 2.07042 0.00001 -0.00000 0.00007 0.00006 2.07049 A5 2.12066 -0.00001 0.00008 -0.00013 -0.00005 2.12061 A6 2.09151 0.00004 -0.00008 0.00007 -0.00001 2.09150 A7 2.08209 -0.00002 0.00002 -0.00004 -0.00002 2.08207 A8 2.09410 0.00001 -0.00000 0.00002 0.00002 2.09412 A9 2.10690 0.00001 -0.00001 0.00002 0.00000 2.10691 A10 2.11957 0.00001 0.00006 -0.00000 0.00006 2.11963 A11 2.08126 0.00000 0.00001 -0.00001 -0.00000 2.08126 A12 2.08235 -0.00001 -0.00007 0.00001 -0.00005 2.08230 A13 2.07507 -0.00000 -0.00005 0.00000 -0.00005 2.07503 A14 2.10188 -0.00000 0.00000 -0.00002 -0.00002 2.10186 A15 2.10624 0.00001 0.00005 0.00002 0.00006 2.10630 A16 2.10369 0.00000 0.00001 -0.00000 0.00001 2.10369 A17 2.08462 0.00000 0.00004 -0.00002 0.00002 2.08464 A18 2.09485 -0.00000 -0.00005 0.00002 -0.00003 2.09482 A19 2.09377 -0.00001 0.00006 -0.00004 0.00002 2.09379 A20 2.09951 0.00001 0.00001 -0.00000 0.00000 2.09952 A21 2.08962 0.00000 -0.00006 0.00004 -0.00002 2.08960 A22 1.91692 -0.00001 -0.00005 -0.00001 -0.00006 1.91687 A23 1.91375 0.00001 0.00025 -0.00007 0.00018 1.91393 A24 1.93368 0.00000 -0.00006 0.00000 -0.00006 1.93363 A25 1.91938 -0.00000 -0.00003 0.00003 -0.00000 1.91938 A26 1.91912 -0.00000 -0.00017 0.00007 -0.00010 1.91902 A27 1.86030 -0.00000 0.00006 -0.00002 0.00004 1.86034 D1 -1.04720 0.00347 0.00000 0.00000 0.00000 -1.04720 D2 2.13141 0.00221 0.00013 -0.00007 0.00006 2.13147 D3 2.10624 0.00187 0.00015 -0.00000 0.00015 2.10639 D4 -0.99833 0.00061 0.00029 -0.00008 0.00020 -0.99813 D5 -0.03845 -0.00081 0.00067 0.00015 0.00082 -0.03763 D6 2.07257 -0.00081 0.00075 0.00014 0.00089 2.07347 D7 -2.16202 -0.00081 0.00095 0.00007 0.00102 -2.16100 D8 3.09109 0.00081 0.00051 0.00016 0.00067 3.09176 D9 -1.08108 0.00081 0.00059 0.00015 0.00075 -1.08033 D10 0.96751 0.00082 0.00079 0.00008 0.00087 0.96839 D11 -3.11809 -0.00065 0.00008 -0.00003 0.00006 -3.11804 D12 0.03775 -0.00073 0.00016 -0.00011 0.00005 0.03780 D13 -0.01289 0.00059 -0.00004 0.00005 0.00000 -0.01288 D14 -3.14023 0.00051 0.00003 -0.00004 -0.00001 -3.14024 D15 3.14140 0.00068 -0.00031 0.00018 -0.00013 3.14127 D16 -0.02570 0.00076 -0.00019 0.00018 -0.00001 -0.02570 D17 0.03727 -0.00059 -0.00018 0.00010 -0.00008 0.03719 D18 -3.12983 -0.00051 -0.00005 0.00010 0.00005 -3.12978 D19 -0.01174 -0.00023 0.00023 -0.00020 0.00003 -0.01170 D20 3.13133 -0.00016 0.00019 -0.00015 0.00004 3.13137 D21 3.11550 -0.00015 0.00015 -0.00011 0.00004 3.11554 D22 -0.02462 -0.00008 0.00011 -0.00006 0.00005 -0.02457 D23 0.01173 -0.00012 -0.00018 0.00019 0.00000 0.01174 D24 -3.13202 0.00004 -0.00010 0.00005 -0.00006 -3.13207 D25 -3.13134 -0.00020 -0.00015 0.00014 -0.00000 -3.13134 D26 0.00809 -0.00004 -0.00007 0.00000 -0.00006 0.00803 D27 0.01303 0.00012 -0.00005 -0.00003 -0.00008 0.01295 D28 -3.13664 0.00020 0.00012 -0.00014 -0.00002 -3.13666 D29 -3.12640 -0.00004 -0.00013 0.00011 -0.00002 -3.12642 D30 0.00712 0.00004 0.00004 -0.00000 0.00004 0.00716 D31 -0.03749 0.00024 0.00023 -0.00011 0.00012 -0.03737 D32 3.12947 0.00016 0.00010 -0.00011 -0.00001 3.12946 D33 3.11222 0.00016 0.00006 -0.00000 0.00005 3.11228 D34 -0.00401 0.00008 -0.00007 0.00000 -0.00007 -0.00407 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000347 0.001200 YES Predicted change in Energy=-2.436215D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.211 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5075 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5118 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3957 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3947 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3861 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0818 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3884 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9174 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3907 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0833 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0884 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0939 -DE/DX = 0.0 ! ! R17 R(14,17) 1.093 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.567 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.2027 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.2266 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.6265 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.5048 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.8349 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.2951 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.9831 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.7167 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.4426 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.2473 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.31 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.8929 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4286 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6784 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5325 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4398 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.026 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.964 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.2933 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.7266 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.8317 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.6497 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.792 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9726 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.9572 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.5873 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -60.0001 -DE/DX = 0.0035 ! ! D2 D(1,2,3,8) 122.121 -DE/DX = 0.0022 ! ! D3 D(14,2,3,4) 120.6789 -DE/DX = 0.0019 ! ! D4 D(14,2,3,8) -57.2 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) -2.203 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 118.7497 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -123.8747 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) 177.1061 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -61.9412 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 55.4344 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -178.6536 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 2.1629 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.7384 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) -179.9219 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 179.9891 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -1.4724 -DE/DX = 0.0008 ! ! D17 D(4,3,8,7) 2.1354 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -179.3261 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.6725 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.4122 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 178.5048 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.4104 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.6724 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4514 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.4125 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.4638 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.7465 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.7162 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.1294 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.4079 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -2.148 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.3052 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.3173 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -0.2295 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01401887 RMS(Int)= 0.00899141 Iteration 2 RMS(Cart)= 0.00020246 RMS(Int)= 0.00899025 Iteration 3 RMS(Cart)= 0.00000193 RMS(Int)= 0.00899025 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00899025 Iteration 1 RMS(Cart)= 0.00803933 RMS(Int)= 0.00516804 Iteration 2 RMS(Cart)= 0.00461551 RMS(Int)= 0.00576492 Iteration 3 RMS(Cart)= 0.00265094 RMS(Int)= 0.00654941 Iteration 4 RMS(Cart)= 0.00152299 RMS(Int)= 0.00709933 Iteration 5 RMS(Cart)= 0.00087511 RMS(Int)= 0.00744041 Iteration 6 RMS(Cart)= 0.00050289 RMS(Int)= 0.00764351 Iteration 7 RMS(Cart)= 0.00028901 RMS(Int)= 0.00776237 Iteration 8 RMS(Cart)= 0.00016610 RMS(Int)= 0.00783135 Iteration 9 RMS(Cart)= 0.00009546 RMS(Int)= 0.00787122 Iteration 10 RMS(Cart)= 0.00005486 RMS(Int)= 0.00789420 Iteration 11 RMS(Cart)= 0.00003153 RMS(Int)= 0.00790743 Iteration 12 RMS(Cart)= 0.00001812 RMS(Int)= 0.00791504 Iteration 13 RMS(Cart)= 0.00001042 RMS(Int)= 0.00791942 Iteration 14 RMS(Cart)= 0.00000599 RMS(Int)= 0.00792193 Iteration 15 RMS(Cart)= 0.00000344 RMS(Int)= 0.00792338 Iteration 16 RMS(Cart)= 0.00000198 RMS(Int)= 0.00792421 Iteration 17 RMS(Cart)= 0.00000114 RMS(Int)= 0.00792469 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00792496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.983459 1.367518 2.627382 2 6 0 -0.350480 0.466971 2.122135 3 6 0 1.081981 0.218392 2.520755 4 6 0 1.990313 1.275307 2.444894 5 6 0 3.311854 1.060521 2.803734 6 6 0 3.747047 -0.177307 3.257845 7 6 0 2.832449 -1.221648 3.342434 8 6 0 1.509366 -1.034442 2.959811 9 1 0 0.809639 -1.858869 3.024781 10 1 0 3.160128 -2.188332 3.705240 11 1 0 4.779973 -0.323946 3.542769 12 35 0 4.564385 2.506708 2.675600 13 1 0 1.657791 2.251875 2.119328 14 6 0 -0.931556 -0.418250 1.043064 15 1 0 -1.972742 -0.153109 0.869064 16 1 0 -0.356372 -0.299342 0.120115 17 1 0 -0.856914 -1.472046 1.323739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211165 0.000000 3 C 2.365988 1.507526 0.000000 4 C 2.980793 2.497377 1.395669 0.000000 5 C 4.309879 3.772210 2.400332 1.386134 0.000000 6 C 5.016139 4.300542 2.793288 2.420142 1.388462 7 C 4.666501 3.804156 2.411019 2.783802 2.393392 8 C 3.477657 2.532779 1.394640 2.414827 2.768066 9 H 3.712506 2.751396 2.154815 3.399017 3.851335 10 H 5.565533 4.677737 3.393232 3.867006 3.375023 11 H 6.075864 5.381942 3.874763 3.397813 2.149021 12 Br 5.663802 5.350024 4.169833 2.862765 1.917475 13 H 2.831326 2.686827 2.151222 1.081781 2.150270 14 C 2.387828 1.511839 2.577443 3.656580 4.826308 15 H 2.526395 2.141593 3.492482 4.497713 5.756979 16 H 3.075394 2.143678 2.846046 3.659378 4.744146 17 H 3.127079 2.157243 2.837206 4.112376 5.097343 6 7 8 9 10 6 C 0.000000 7 C 1.390789 0.000000 8 C 2.414688 1.389962 0.000000 9 H 3.392688 2.144461 1.083291 0.000000 10 H 2.142163 1.083273 2.147590 2.469082 0.000000 11 H 1.081490 2.153799 3.397280 4.288105 2.475122 12 Br 2.865482 4.164722 4.685473 5.768735 5.007544 13 H 3.400314 3.865382 3.395338 4.293882 4.948492 14 C 5.181952 4.483334 3.164128 3.005719 5.192518 15 H 6.198617 5.509011 4.156086 3.911315 6.207446 16 H 5.167038 4.626291 3.476381 3.496970 5.365368 17 H 5.158834 4.212983 2.909899 2.412587 4.724536 11 12 13 14 15 11 H 0.000000 12 Br 2.968343 0.000000 13 H 4.290578 2.970298 0.000000 14 C 6.235300 6.436297 3.872031 0.000000 15 H 7.264781 7.285070 4.530770 1.088414 0.000000 16 H 6.172293 6.214360 3.816072 1.093989 1.787446 17 H 6.165770 6.859191 4.563364 1.093086 1.786448 16 17 16 H 0.000000 17 H 1.753422 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9438883 0.4647064 0.3936523 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.1791981591 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.05D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.044717 0.041428 -0.027169 Rot= 0.999987 -0.003214 0.003964 -0.000659 Ang= -0.59 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) = -2958.54441735 A.U. after 12 cycles NFock= 12 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000864948 0.001237294 -0.001383405 2 6 0.000323112 0.000540979 0.000296829 3 6 -0.000338919 -0.000539973 -0.001725466 4 6 -0.000245552 0.000908898 0.002417551 5 6 -0.000278880 0.000086658 -0.000240569 6 6 -0.000138688 -0.000114464 0.000212339 7 6 0.000135042 -0.000155851 0.000040110 8 6 0.000513954 -0.000291032 -0.000961643 9 1 0.000086440 0.000008436 -0.000089242 10 1 0.000032088 0.000011607 0.000015285 11 1 0.000017177 -0.000023219 -0.000043803 12 35 0.000002160 -0.000031239 0.000002059 13 1 -0.000182276 -0.000155758 -0.000010432 14 6 -0.000629671 -0.001470300 0.001434435 15 1 0.000020869 -0.000108155 0.000064630 16 1 0.000074574 0.000260177 0.000293576 17 1 -0.000256378 -0.000164058 -0.000322252 ------------------------------------------------------------------- Cartesian Forces: Max 0.002417551 RMS 0.000647731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002417744 RMS 0.000524306 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00120 0.01381 0.01693 0.01821 0.02020 Eigenvalues --- 0.02268 0.02380 0.02577 0.02636 0.02865 Eigenvalues --- 0.03117 0.05680 0.05781 0.11816 0.12439 Eigenvalues --- 0.12733 0.13419 0.14099 0.14381 0.15010 Eigenvalues --- 0.15807 0.16615 0.19225 0.20315 0.21069 Eigenvalues --- 0.22002 0.22883 0.23659 0.28723 0.30930 Eigenvalues --- 0.32142 0.33660 0.34690 0.35461 0.35740 Eigenvalues --- 0.35779 0.36008 0.36374 0.42175 0.42987 Eigenvalues --- 0.45921 0.46885 0.48672 0.879561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.16620800D-04 EMin= 1.20175859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02822944 RMS(Int)= 0.00042836 Iteration 2 RMS(Cart)= 0.00070683 RMS(Int)= 0.00007776 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00007776 Iteration 1 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28877 -0.00011 0.00000 0.00065 0.00065 2.28942 R2 2.84881 -0.00043 0.00000 -0.00252 -0.00252 2.84629 R3 2.85696 0.00012 0.00000 0.00048 0.00048 2.85744 R4 2.63743 -0.00005 0.00000 0.00090 0.00092 2.63835 R5 2.63549 0.00026 0.00000 0.00073 0.00074 2.63623 R6 2.61941 -0.00023 0.00000 -0.00103 -0.00103 2.61838 R7 2.04427 -0.00008 0.00000 -0.00030 -0.00030 2.04397 R8 2.62381 0.00019 0.00000 0.00049 0.00047 2.62428 R9 3.62350 -0.00002 0.00000 0.00015 0.00015 3.62366 R10 2.62821 -0.00011 0.00000 -0.00026 -0.00028 2.62793 R11 2.04372 0.00001 0.00000 -0.00001 -0.00001 2.04371 R12 2.62665 0.00004 0.00000 0.00003 0.00003 2.62668 R13 2.04709 0.00000 0.00000 0.00002 0.00002 2.04711 R14 2.04712 -0.00007 0.00000 -0.00042 -0.00042 2.04670 R15 2.05681 -0.00006 0.00000 -0.00014 -0.00014 2.05666 R16 2.06734 -0.00018 0.00000 -0.00041 -0.00041 2.06693 R17 2.06563 0.00006 0.00000 -0.00047 -0.00047 2.06517 A1 2.10470 -0.00047 0.00000 -0.00192 -0.00223 2.10247 A2 2.13204 0.00006 0.00000 -0.00135 -0.00166 2.13038 A3 2.04586 0.00041 0.00000 0.00475 0.00444 2.05030 A4 2.07051 -0.00057 0.00000 -0.00457 -0.00481 2.06570 A5 2.12065 0.00062 0.00000 0.00569 0.00545 2.12609 A6 2.09203 -0.00005 0.00000 -0.00108 -0.00124 2.09079 A7 2.08183 -0.00001 0.00000 0.00071 0.00074 2.08257 A8 2.09432 -0.00023 0.00000 -0.00314 -0.00315 2.09117 A9 2.10697 0.00023 0.00000 0.00241 0.00239 2.10937 A10 2.11957 0.00006 0.00000 -0.00010 -0.00011 2.11946 A11 2.08129 0.00001 0.00000 0.00065 0.00065 2.08195 A12 2.08232 -0.00007 0.00000 -0.00054 -0.00054 2.08178 A13 2.07511 0.00007 0.00000 0.00014 0.00011 2.07522 A14 2.10181 -0.00003 0.00000 -0.00030 -0.00029 2.10152 A15 2.10626 -0.00005 0.00000 0.00016 0.00017 2.10644 A16 2.10376 -0.00015 0.00000 -0.00021 -0.00022 2.10355 A17 2.08464 0.00004 0.00000 0.00007 0.00007 2.08472 A18 2.09476 0.00011 0.00000 0.00012 0.00013 2.09489 A19 2.09365 0.00008 0.00000 0.00040 0.00043 2.09408 A20 2.09971 -0.00001 0.00000 0.00068 0.00066 2.10037 A21 2.08960 -0.00007 0.00000 -0.00114 -0.00116 2.08844 A22 1.91680 -0.00001 0.00000 -0.00253 -0.00253 1.91427 A23 1.91393 -0.00063 0.00000 0.00149 0.00148 1.91541 A24 1.93367 0.00075 0.00000 0.00289 0.00289 1.93656 A25 1.91942 0.00017 0.00000 -0.00043 -0.00043 1.91899 A26 1.91901 -0.00029 0.00000 -0.00253 -0.00253 1.91648 A27 1.86034 0.00001 0.00000 0.00123 0.00123 1.86156 D1 -0.94248 0.00229 0.00000 0.00000 -0.00000 -0.94248 D2 2.19816 0.00180 0.00000 0.03819 0.03821 2.23637 D3 2.16285 0.00242 0.00000 0.04512 0.04510 2.20796 D4 -0.97969 0.00192 0.00000 0.08331 0.08331 -0.89638 D5 -0.06217 0.00013 0.00000 0.02905 0.02905 -0.03312 D6 2.04894 -0.00007 0.00000 0.02786 0.02786 2.07679 D7 -2.18551 0.00001 0.00000 0.03201 0.03202 -2.15350 D8 3.11630 0.00002 0.00000 -0.01682 -0.01682 3.09948 D9 -1.05579 -0.00018 0.00000 -0.01800 -0.01801 -1.07379 D10 0.99295 -0.00010 0.00000 -0.01385 -0.01385 0.97910 D11 -3.13771 -0.00026 0.00000 0.02138 0.02126 -3.11645 D12 0.01568 -0.00031 0.00000 0.02322 0.02312 0.03880 D13 0.00481 0.00023 0.00000 -0.01617 -0.01615 -0.01134 D14 -3.12498 0.00018 0.00000 -0.01433 -0.01430 -3.13927 D15 -3.12129 0.00030 0.00000 -0.02082 -0.02091 3.14098 D16 -0.00282 0.00035 0.00000 -0.02366 -0.02374 -0.02655 D17 0.01934 -0.00020 0.00000 0.01783 0.01783 0.03717 D18 3.13781 -0.00015 0.00000 0.01499 0.01501 -3.13036 D19 -0.01869 -0.00014 0.00000 0.00508 0.00506 -0.01362 D20 3.12663 -0.00008 0.00000 0.00293 0.00293 3.12956 D21 3.11102 -0.00009 0.00000 0.00319 0.00315 3.11416 D22 -0.02685 -0.00003 0.00000 0.00104 0.00101 -0.02584 D23 0.00807 0.00001 0.00000 0.00441 0.00442 0.01249 D24 -3.13095 0.00001 0.00000 -0.00082 -0.00081 -3.13176 D25 -3.13725 -0.00004 0.00000 0.00657 0.00656 -3.13069 D26 0.00691 -0.00004 0.00000 0.00133 0.00132 0.00824 D27 0.01655 0.00001 0.00000 -0.00281 -0.00280 0.01375 D28 -3.13064 0.00004 0.00000 -0.00539 -0.00540 -3.13605 D29 -3.12762 0.00002 0.00000 0.00244 0.00245 -3.12517 D30 0.00837 0.00004 0.00000 -0.00014 -0.00015 0.00822 D31 -0.03023 0.00008 0.00000 -0.00829 -0.00831 -0.03854 D32 3.13434 0.00003 0.00000 -0.00549 -0.00553 3.12881 D33 3.11700 0.00006 0.00000 -0.00569 -0.00569 3.11130 D34 -0.00161 0.00000 0.00000 -0.00289 -0.00292 -0.00453 Item Value Threshold Converged? Maximum Force 0.001520 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.115849 0.001800 NO RMS Displacement 0.028128 0.001200 NO Predicted change in Energy=-1.611651D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.974925 1.397308 2.587577 2 6 0 -0.340809 0.488086 2.098732 3 6 0 1.080740 0.232387 2.525857 4 6 0 1.993353 1.286802 2.458075 5 6 0 3.313175 1.066060 2.817514 6 6 0 3.745239 -0.177605 3.259252 7 6 0 2.830063 -1.222579 3.325304 8 6 0 1.508702 -1.029226 2.939741 9 1 0 0.810563 -1.855984 2.985636 10 1 0 3.156405 -2.195069 3.673541 11 1 0 4.777457 -0.329025 3.544229 12 35 0 4.570057 2.509881 2.705045 13 1 0 1.661465 2.265644 2.139287 14 6 0 -0.933149 -0.434845 1.057695 15 1 0 -1.971423 -0.163885 0.875892 16 1 0 -0.359991 -0.360646 0.129082 17 1 0 -0.873520 -1.477300 1.380229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211510 0.000000 3 C 2.363601 1.506194 0.000000 4 C 2.973156 2.493067 1.396154 0.000000 5 C 4.307017 3.768593 2.400799 1.385588 0.000000 6 C 5.021100 4.299505 2.793835 2.419809 1.388710 7 C 4.678245 3.805953 2.411674 2.783731 2.393557 8 C 3.490056 2.535788 1.395034 2.414720 2.767902 9 H 3.732335 2.758065 2.155386 3.399179 3.850931 10 H 5.581431 4.680795 3.393833 3.866972 3.375251 11 H 6.081555 5.380872 3.875304 3.397332 2.149070 12 Br 5.656716 5.345266 4.170661 2.862921 1.917556 13 H 2.811676 2.677771 2.149607 1.081622 2.151078 14 C 2.387272 1.512094 2.580010 3.672812 4.835385 15 H 2.521943 2.139931 3.492151 4.508574 5.762780 16 H 3.084273 2.144816 2.858658 3.698178 4.770252 17 H 3.119510 2.159345 2.838067 4.125648 5.105181 6 7 8 9 10 6 C 0.000000 7 C 1.390641 0.000000 8 C 2.414424 1.389977 0.000000 9 H 3.391776 2.143585 1.083067 0.000000 10 H 2.142083 1.083284 2.147691 2.468029 0.000000 11 H 1.081487 2.153767 3.397123 4.287176 2.475207 12 Br 2.865318 4.164559 4.685323 5.768301 5.007289 13 H 3.400868 3.865224 3.394146 4.292803 4.948407 14 C 5.176905 4.463669 3.139749 2.962622 5.163864 15 H 6.193611 5.493152 4.137579 3.879905 6.184429 16 H 5.165693 4.597304 3.440758 3.430180 5.319148 17 H 5.152948 4.191029 2.882331 2.357301 4.691989 11 12 13 14 15 11 H 0.000000 12 Br 2.967597 0.000000 13 H 4.291337 2.973153 0.000000 14 C 6.229372 6.455265 3.898013 0.000000 15 H 7.259110 7.299710 4.549357 1.088340 0.000000 16 H 6.169085 6.259463 3.876159 1.093772 1.786939 17 H 6.159137 6.876428 4.583879 1.092838 1.784602 16 17 16 H 0.000000 17 H 1.753852 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9524898 0.4646243 0.3928516 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2067196513 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.031262 0.029856 -0.018963 Rot= 0.999995 -0.001474 0.002868 0.000606 Ang= -0.38 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 Symmetry not 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) = -2958.54457756 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001355103 0.002600325 -0.003054635 2 6 -0.002178080 -0.003223105 0.005744120 3 6 0.001623581 -0.000394686 -0.006038108 4 6 -0.000772714 0.000939988 0.003381404 5 6 0.000062032 0.000067394 0.000028340 6 6 -0.000048276 0.000031508 -0.000048248 7 6 0.000009356 -0.000054378 0.000037386 8 6 0.000050606 0.000004643 -0.000030353 9 1 0.000033621 0.000026898 0.000012746 10 1 0.000008511 0.000015912 -0.000010149 11 1 0.000008610 -0.000020606 0.000016105 12 35 -0.000030311 -0.000018064 -0.000003533 13 1 -0.000013441 0.000011750 -0.000017346 14 6 -0.000131212 0.000009644 -0.000026954 15 1 0.000021368 -0.000012368 0.000003442 16 1 0.000023486 0.000007995 -0.000000346 17 1 -0.000022240 0.000007150 0.000006128 ------------------------------------------------------------------- Cartesian Forces: Max 0.006038108 RMS 0.001522826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003563905 RMS 0.000619924 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.61D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.32D-01 DXNew= 9.2871D-01 3.9465D-01 Trust test= 9.94D-01 RLast= 1.32D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.01399 0.01696 0.01816 0.02023 Eigenvalues --- 0.02267 0.02379 0.02578 0.02637 0.02865 Eigenvalues --- 0.03131 0.05683 0.05779 0.11813 0.12437 Eigenvalues --- 0.12732 0.13420 0.14101 0.14360 0.14992 Eigenvalues --- 0.15742 0.16612 0.19189 0.20303 0.21065 Eigenvalues --- 0.21989 0.22882 0.23677 0.28715 0.30936 Eigenvalues --- 0.32151 0.33663 0.34692 0.35462 0.35740 Eigenvalues --- 0.35781 0.36009 0.36373 0.42178 0.42983 Eigenvalues --- 0.45921 0.46889 0.48673 0.879551000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.59667552D-07 EMin= 1.19912824D-03 Quartic linear search produced a step of 0.01362. Iteration 1 RMS(Cart)= 0.00320555 RMS(Int)= 0.00001142 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000111 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28942 0.00001 0.00001 0.00007 0.00008 2.28950 R2 2.84629 0.00002 -0.00003 -0.00006 -0.00009 2.84620 R3 2.85744 0.00005 0.00001 0.00007 0.00007 2.85752 R4 2.63835 0.00007 0.00001 0.00021 0.00022 2.63857 R5 2.63623 0.00001 0.00001 -0.00005 -0.00003 2.63620 R6 2.61838 -0.00000 -0.00001 -0.00005 -0.00006 2.61832 R7 2.04397 0.00002 -0.00000 0.00006 0.00005 2.04402 R8 2.62428 -0.00000 0.00001 0.00001 0.00002 2.62430 R9 3.62366 -0.00003 0.00000 -0.00022 -0.00022 3.62343 R10 2.62793 0.00002 -0.00000 -0.00000 -0.00001 2.62792 R11 2.04371 0.00002 -0.00000 0.00004 0.00004 2.04376 R12 2.62668 0.00001 0.00000 0.00005 0.00005 2.62672 R13 2.04711 -0.00001 0.00000 -0.00004 -0.00004 2.04707 R14 2.04670 -0.00004 -0.00001 -0.00007 -0.00008 2.04662 R15 2.05666 -0.00002 -0.00000 -0.00006 -0.00006 2.05660 R16 2.06693 0.00001 -0.00001 -0.00006 -0.00006 2.06687 R17 2.06517 -0.00001 -0.00001 0.00009 0.00009 2.06525 A1 2.10247 -0.00006 -0.00003 -0.00031 -0.00034 2.10213 A2 2.13038 -0.00009 -0.00002 -0.00051 -0.00054 2.12984 A3 2.05030 0.00016 0.00006 0.00082 0.00087 2.05117 A4 2.06570 -0.00011 -0.00007 -0.00073 -0.00080 2.06491 A5 2.12609 0.00017 0.00007 0.00093 0.00100 2.12710 A6 2.09079 -0.00002 -0.00002 -0.00021 -0.00023 2.09056 A7 2.08257 0.00003 0.00001 0.00024 0.00025 2.08282 A8 2.09117 -0.00002 -0.00004 -0.00021 -0.00025 2.09091 A9 2.10937 -0.00001 0.00003 -0.00003 0.00000 2.10937 A10 2.11946 -0.00004 -0.00000 -0.00019 -0.00019 2.11927 A11 2.08195 -0.00000 0.00001 0.00004 0.00005 2.08199 A12 2.08178 0.00004 -0.00001 0.00015 0.00015 2.08192 A13 2.07522 0.00003 0.00000 0.00010 0.00010 2.07532 A14 2.10152 0.00001 -0.00000 0.00008 0.00008 2.10160 A15 2.10644 -0.00004 0.00000 -0.00018 -0.00017 2.10626 A16 2.10355 -0.00000 -0.00000 -0.00001 -0.00001 2.10354 A17 2.08472 -0.00001 0.00000 -0.00004 -0.00004 2.08467 A18 2.09489 0.00001 0.00000 0.00005 0.00005 2.09494 A19 2.09408 0.00000 0.00001 0.00007 0.00008 2.09416 A20 2.10037 0.00002 0.00001 0.00008 0.00009 2.10047 A21 2.08844 -0.00002 -0.00002 -0.00016 -0.00017 2.08827 A22 1.91427 0.00001 -0.00003 -0.00009 -0.00012 1.91415 A23 1.91541 -0.00003 0.00002 0.00064 0.00066 1.91607 A24 1.93656 0.00001 0.00004 -0.00063 -0.00059 1.93597 A25 1.91899 0.00001 -0.00001 0.00051 0.00051 1.91950 A26 1.91648 -0.00001 -0.00003 -0.00055 -0.00059 1.91589 A27 1.86156 0.00001 0.00002 0.00013 0.00015 1.86171 D1 -0.94248 0.00356 -0.00000 0.00000 0.00000 -0.94248 D2 2.23637 0.00227 0.00052 0.00006 0.00058 2.23695 D3 2.20796 0.00192 0.00061 0.00033 0.00095 2.20890 D4 -0.89638 0.00063 0.00113 0.00039 0.00153 -0.89486 D5 -0.03312 -0.00083 0.00040 0.00677 0.00717 -0.02595 D6 2.07679 -0.00083 0.00038 0.00776 0.00813 2.08493 D7 -2.15350 -0.00082 0.00044 0.00794 0.00837 -2.14512 D8 3.09948 0.00084 -0.00023 0.00643 0.00620 3.10568 D9 -1.07379 0.00084 -0.00025 0.00742 0.00717 -1.06662 D10 0.97910 0.00085 -0.00019 0.00760 0.00741 0.98651 D11 -3.11645 -0.00067 0.00029 -0.00052 -0.00023 -3.11668 D12 0.03880 -0.00076 0.00031 -0.00040 -0.00009 0.03871 D13 -0.01134 0.00059 -0.00022 -0.00055 -0.00077 -0.01210 D14 -3.13927 0.00051 -0.00019 -0.00043 -0.00063 -3.13990 D15 3.14098 0.00071 -0.00028 0.00022 -0.00006 3.14092 D16 -0.02655 0.00077 -0.00032 -0.00006 -0.00039 -0.02694 D17 0.03717 -0.00060 0.00024 0.00029 0.00053 0.03770 D18 -3.13036 -0.00053 0.00020 0.00001 0.00021 -3.13015 D19 -0.01362 -0.00023 0.00007 0.00053 0.00060 -0.01302 D20 3.12956 -0.00016 0.00004 0.00025 0.00029 3.12985 D21 3.11416 -0.00015 0.00004 0.00042 0.00046 3.11462 D22 -0.02584 -0.00008 0.00001 0.00013 0.00015 -0.02569 D23 0.01249 -0.00013 0.00006 -0.00025 -0.00019 0.01230 D24 -3.13176 0.00004 -0.00001 -0.00002 -0.00004 -3.13180 D25 -3.13069 -0.00020 0.00009 0.00004 0.00012 -3.13057 D26 0.00824 -0.00003 0.00002 0.00026 0.00028 0.00851 D27 0.01375 0.00012 -0.00004 -0.00002 -0.00006 0.01369 D28 -3.13605 0.00020 -0.00007 -0.00012 -0.00019 -3.13624 D29 -3.12517 -0.00004 0.00003 -0.00024 -0.00021 -3.12538 D30 0.00822 0.00004 -0.00000 -0.00034 -0.00035 0.00787 D31 -0.03854 0.00024 -0.00011 -0.00001 -0.00012 -0.03866 D32 3.12881 0.00017 -0.00008 0.00027 0.00020 3.12901 D33 3.11130 0.00016 -0.00008 0.00009 0.00001 3.11132 D34 -0.00453 0.00009 -0.00004 0.00037 0.00033 -0.00420 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.016502 0.001800 NO RMS Displacement 0.003206 0.001200 NO Predicted change in Energy=-5.205060D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.974009 1.397332 2.587492 2 6 0 -0.340337 0.487940 2.098285 3 6 0 1.080924 0.231596 2.525809 4 6 0 1.993204 1.286476 2.458355 5 6 0 3.313042 1.066595 2.818135 6 6 0 3.745698 -0.177076 3.259310 7 6 0 2.831190 -1.222677 3.324626 8 6 0 1.509750 -1.029952 2.938934 9 1 0 0.812251 -1.857217 2.984484 10 1 0 3.158170 -2.195145 3.672257 11 1 0 4.777905 -0.328119 3.544611 12 35 0 4.568908 2.511206 2.706463 13 1 0 1.660729 2.265155 2.139581 14 6 0 -0.934191 -0.434520 1.057636 15 1 0 -1.970278 -0.158235 0.871619 16 1 0 -0.357301 -0.367194 0.130852 17 1 0 -0.882252 -1.476167 1.384238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211552 0.000000 3 C 2.363365 1.506145 0.000000 4 C 2.972090 2.492534 1.396272 0.000000 5 C 4.305971 3.768316 2.401047 1.385554 0.000000 6 C 5.020531 4.299524 2.793932 2.419658 1.388721 7 C 4.678392 3.806403 2.411732 2.783611 2.393633 8 C 3.490598 2.536436 1.395016 2.414648 2.768025 9 H 3.733687 2.759270 2.155391 3.399157 3.851013 10 H 5.581891 4.681440 3.393872 3.866831 3.375271 11 H 6.080935 5.380912 3.875424 3.397267 2.149144 12 Br 5.654980 5.344546 4.170766 2.862826 1.917439 13 H 2.809908 2.676651 2.149583 1.081651 2.151074 14 C 2.386991 1.512132 2.580684 3.673348 4.836496 15 H 2.521222 2.139850 3.492585 4.507118 5.762170 16 H 3.086902 2.145305 2.857072 3.698212 4.769555 17 H 3.116606 2.158993 2.841426 4.129670 5.110987 6 7 8 9 10 6 C 0.000000 7 C 1.390637 0.000000 8 C 2.414436 1.390002 0.000000 9 H 3.391683 2.143468 1.083026 0.000000 10 H 2.142035 1.083262 2.147726 2.467907 0.000000 11 H 1.081509 2.153677 3.397095 4.286991 2.474999 12 Br 2.865341 4.164573 4.685328 5.768266 5.007263 13 H 3.400791 3.865136 3.394037 4.292753 4.948302 14 C 5.178321 4.465259 3.141126 2.964266 5.165604 15 H 6.194659 5.495851 4.140565 3.884998 6.188179 16 H 5.163138 4.593312 3.436634 3.425089 5.314272 17 H 5.159598 4.197501 2.887535 2.361637 4.698614 11 12 13 14 15 11 H 0.000000 12 Br 2.967817 0.000000 13 H 4.291383 2.973113 0.000000 14 C 6.230924 6.456008 3.897750 0.000000 15 H 7.260284 7.297501 4.545850 1.088307 0.000000 16 H 6.166491 6.259911 3.877718 1.093738 1.787203 17 H 6.166247 6.882047 4.586369 1.092884 1.784243 16 17 16 H 0.000000 17 H 1.753959 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9519821 0.4646973 0.3928526 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2067721365 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000570 0.001376 -0.000355 Rot= 1.000000 -0.000219 0.000039 -0.000170 Ang= -0.03 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) = -2958.54457810 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001400009 0.002623603 -0.003071074 2 6 -0.002349446 -0.003265285 0.005841606 3 6 0.001772147 -0.000301609 -0.006139571 4 6 -0.000841080 0.000953363 0.003397512 5 6 0.000030331 0.000001493 0.000002275 6 6 -0.000012198 0.000015827 -0.000012278 7 6 0.000000386 -0.000005875 0.000001476 8 6 -0.000007963 -0.000009221 -0.000004139 9 1 -0.000001192 0.000006208 -0.000002750 10 1 0.000002836 0.000004365 -0.000001527 11 1 0.000001401 -0.000007679 0.000004945 12 35 -0.000007189 0.000000692 -0.000001958 13 1 -0.000000180 0.000001026 0.000002507 14 6 -0.000010422 -0.000013233 -0.000029465 15 1 0.000013218 0.000003571 0.000006226 16 1 0.000006419 0.000000084 -0.000005905 17 1 0.000002923 -0.000007330 0.000012121 ------------------------------------------------------------------- Cartesian Forces: Max 0.006139571 RMS 0.001550901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003586398 RMS 0.000622728 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.38D-07 DEPred=-5.21D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.85D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00102 0.01366 0.01695 0.01828 0.02024 Eigenvalues --- 0.02272 0.02387 0.02592 0.02639 0.02865 Eigenvalues --- 0.03142 0.05682 0.05783 0.11839 0.12419 Eigenvalues --- 0.12732 0.13424 0.14040 0.14445 0.15060 Eigenvalues --- 0.16050 0.16819 0.19561 0.21060 0.21185 Eigenvalues --- 0.22269 0.22835 0.23738 0.28713 0.30865 Eigenvalues --- 0.32535 0.33664 0.34730 0.35486 0.35742 Eigenvalues --- 0.35912 0.36004 0.36385 0.42126 0.43051 Eigenvalues --- 0.45938 0.46872 0.48617 0.879561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.85965066D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26885 -0.26885 Iteration 1 RMS(Cart)= 0.00087088 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28950 -0.00000 0.00002 -0.00003 -0.00001 2.28949 R2 2.84620 -0.00001 -0.00002 -0.00000 -0.00003 2.84617 R3 2.85752 0.00002 0.00002 0.00007 0.00009 2.85760 R4 2.63857 0.00001 0.00006 -0.00002 0.00004 2.63861 R5 2.63620 -0.00002 -0.00001 0.00002 0.00001 2.63620 R6 2.61832 0.00001 -0.00002 0.00004 0.00002 2.61834 R7 2.04402 0.00000 0.00001 -0.00001 0.00000 2.04403 R8 2.62430 0.00000 0.00001 -0.00003 -0.00002 2.62428 R9 3.62343 -0.00000 -0.00006 0.00001 -0.00005 3.62339 R10 2.62792 0.00001 -0.00000 0.00002 0.00002 2.62794 R11 2.04376 0.00000 0.00001 0.00000 0.00001 2.04377 R12 2.62672 0.00000 0.00001 -0.00002 -0.00000 2.62672 R13 2.04707 -0.00000 -0.00001 -0.00000 -0.00001 2.04706 R14 2.04662 -0.00000 -0.00002 0.00000 -0.00002 2.04661 R15 2.05660 -0.00001 -0.00002 -0.00002 -0.00003 2.05657 R16 2.06687 0.00001 -0.00002 0.00001 -0.00001 2.06686 R17 2.06525 0.00001 0.00002 0.00003 0.00005 2.06530 A1 2.10213 0.00000 -0.00009 0.00018 0.00009 2.10222 A2 2.12984 0.00004 -0.00015 0.00018 0.00003 2.12987 A3 2.05117 -0.00003 0.00023 -0.00035 -0.00012 2.05105 A4 2.06491 0.00002 -0.00021 0.00028 0.00006 2.06497 A5 2.12710 -0.00002 0.00027 -0.00032 -0.00005 2.12705 A6 2.09056 0.00004 -0.00006 0.00003 -0.00003 2.09053 A7 2.08282 -0.00001 0.00007 -0.00002 0.00005 2.08287 A8 2.09091 0.00001 -0.00007 0.00004 -0.00003 2.09088 A9 2.10937 0.00000 0.00000 -0.00002 -0.00002 2.10935 A10 2.11927 -0.00001 -0.00005 -0.00000 -0.00006 2.11921 A11 2.08199 -0.00000 0.00001 -0.00004 -0.00002 2.08197 A12 2.08192 0.00002 0.00004 0.00004 0.00008 2.08200 A13 2.07532 0.00001 0.00003 0.00001 0.00003 2.07536 A14 2.10160 0.00000 0.00002 0.00003 0.00005 2.10165 A15 2.10626 -0.00002 -0.00005 -0.00004 -0.00009 2.10618 A16 2.10354 0.00001 -0.00000 0.00001 0.00001 2.10355 A17 2.08467 -0.00001 -0.00001 -0.00002 -0.00004 2.08464 A18 2.09494 0.00000 0.00001 0.00002 0.00003 2.09497 A19 2.09416 -0.00002 0.00002 -0.00002 -0.00000 2.09415 A20 2.10047 0.00001 0.00002 -0.00005 -0.00003 2.10044 A21 2.08827 0.00001 -0.00005 0.00008 0.00003 2.08830 A22 1.91415 -0.00001 -0.00003 -0.00002 -0.00005 1.91409 A23 1.91607 0.00000 0.00018 0.00001 0.00019 1.91626 A24 1.93597 -0.00001 -0.00016 -0.00010 -0.00026 1.93571 A25 1.91950 0.00000 0.00014 0.00001 0.00015 1.91965 A26 1.91589 0.00001 -0.00016 0.00006 -0.00010 1.91580 A27 1.86171 0.00001 0.00004 0.00003 0.00007 1.86179 D1 -0.94248 0.00359 0.00000 0.00000 0.00000 -0.94248 D2 2.23695 0.00229 0.00016 0.00026 0.00042 2.23736 D3 2.20890 0.00193 0.00026 -0.00012 0.00014 2.20904 D4 -0.89486 0.00063 0.00041 0.00014 0.00055 -0.89430 D5 -0.02595 -0.00084 0.00193 -0.00004 0.00189 -0.02406 D6 2.08493 -0.00084 0.00219 -0.00002 0.00217 2.08709 D7 -2.14512 -0.00084 0.00225 -0.00003 0.00222 -2.14291 D8 3.10568 0.00084 0.00167 0.00009 0.00176 3.10744 D9 -1.06662 0.00084 0.00193 0.00010 0.00203 -1.06459 D10 0.98651 0.00085 0.00199 0.00009 0.00208 0.98859 D11 -3.11668 -0.00066 -0.00006 0.00043 0.00036 -3.11632 D12 0.03871 -0.00075 -0.00002 0.00040 0.00038 0.03909 D13 -0.01210 0.00061 -0.00021 0.00016 -0.00004 -0.01215 D14 -3.13990 0.00052 -0.00017 0.00014 -0.00003 -3.13993 D15 3.14092 0.00070 -0.00002 -0.00036 -0.00038 3.14054 D16 -0.02694 0.00078 -0.00010 -0.00023 -0.00034 -0.02728 D17 0.03770 -0.00061 0.00014 -0.00010 0.00004 0.03774 D18 -3.13015 -0.00053 0.00006 0.00003 0.00008 -3.13007 D19 -0.01302 -0.00024 0.00016 -0.00012 0.00004 -0.01298 D20 3.12985 -0.00016 0.00008 -0.00006 0.00002 3.12987 D21 3.11462 -0.00015 0.00012 -0.00010 0.00003 3.11465 D22 -0.02569 -0.00008 0.00004 -0.00003 0.00000 -0.02569 D23 0.01230 -0.00013 -0.00005 0.00002 -0.00003 0.01227 D24 -3.13180 0.00004 -0.00001 0.00005 0.00004 -3.13176 D25 -3.13057 -0.00020 0.00003 -0.00005 -0.00001 -3.13058 D26 0.00851 -0.00004 0.00007 -0.00001 0.00006 0.00858 D27 0.01369 0.00012 -0.00002 0.00005 0.00003 0.01372 D28 -3.13624 0.00021 -0.00005 0.00005 -0.00000 -3.13624 D29 -3.12538 -0.00004 -0.00006 0.00001 -0.00005 -3.12543 D30 0.00787 0.00004 -0.00009 0.00001 -0.00008 0.00779 D31 -0.03866 0.00024 -0.00003 -0.00000 -0.00004 -0.03870 D32 3.12901 0.00017 0.00005 -0.00013 -0.00008 3.12893 D33 3.11132 0.00016 0.00000 -0.00000 0.00000 3.11132 D34 -0.00420 0.00008 0.00009 -0.00013 -0.00004 -0.00423 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-4.712683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.974251 1.397409 2.587387 2 6 0 -0.340406 0.488059 2.098340 3 6 0 1.080802 0.231789 2.526032 4 6 0 1.993122 1.286669 2.458685 5 6 0 3.313028 1.066724 2.818215 6 6 0 3.745703 -0.177067 3.258997 7 6 0 2.831192 -1.222682 3.324214 8 6 0 1.509695 -1.029869 2.938767 9 1 0 0.812197 -1.857133 2.984157 10 1 0 3.158261 -2.195220 3.671546 11 1 0 4.777931 -0.328261 3.544169 12 35 0 4.568804 2.511390 2.706677 13 1 0 1.660602 2.265426 2.140190 14 6 0 -0.934024 -0.434683 1.057740 15 1 0 -1.969549 -0.157368 0.870238 16 1 0 -0.355875 -0.369172 0.131614 17 1 0 -0.883829 -1.476010 1.385718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211546 0.000000 3 C 2.363405 1.506130 0.000000 4 C 2.972227 2.492585 1.396294 0.000000 5 C 4.306205 3.768376 2.401108 1.385565 0.000000 6 C 5.020757 4.299512 2.793939 2.419620 1.388709 7 C 4.678589 3.806368 2.411731 2.783585 2.393654 8 C 3.490721 2.536394 1.395019 2.414649 2.768076 9 H 3.733747 2.759183 2.155370 3.399146 3.851055 10 H 5.582118 4.681413 3.393878 3.866798 3.375264 11 H 6.081198 5.380908 3.875438 3.397268 2.149170 12 Br 5.655144 5.344557 4.170776 2.862792 1.917413 13 H 2.809963 2.676718 2.149586 1.081653 2.151073 14 C 2.387049 1.512179 2.580618 3.673403 4.836419 15 H 2.521220 2.139841 3.492526 4.506792 5.761826 16 H 3.087721 2.145483 2.856297 3.697953 4.768697 17 H 3.115882 2.158867 2.841948 4.130436 5.111864 6 7 8 9 10 6 C 0.000000 7 C 1.390645 0.000000 8 C 2.414447 1.390001 0.000000 9 H 3.391698 2.143480 1.083018 0.000000 10 H 2.142015 1.083256 2.147738 2.467959 0.000000 11 H 1.081516 2.153639 3.397077 4.286969 2.474893 12 Br 2.865371 4.164606 4.685353 5.768282 5.007273 13 H 3.400757 3.865112 3.394034 4.292733 4.948272 14 C 5.178006 4.464829 3.140743 2.963736 5.165101 15 H 6.194406 5.495818 4.140677 3.885353 6.188263 16 H 5.161431 4.591140 3.434672 3.422779 5.311752 17 H 5.160328 4.198014 2.887898 2.361517 4.699016 11 12 13 14 15 11 H 0.000000 12 Br 2.967953 0.000000 13 H 4.291399 2.973053 0.000000 14 C 6.230577 6.455963 3.897996 0.000000 15 H 7.260000 7.296906 4.545405 1.088289 0.000000 16 H 6.164671 6.259477 3.878358 1.093735 1.787281 17 H 6.166989 6.882986 4.587123 1.092910 1.784188 16 17 16 H 0.000000 17 H 1.754025 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9520253 0.4646944 0.3928469 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.2063840383 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.03D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000047 0.000411 -0.000036 Rot= 1.000000 -0.000041 0.000000 -0.000018 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) = -2958.54457815 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001399879 0.002627855 -0.003072073 2 6 -0.002351751 -0.003275361 0.005831295 3 6 0.001800391 -0.000298651 -0.006151090 4 6 -0.000859114 0.000952709 0.003401487 5 6 0.000006487 -0.000003317 -0.000001292 6 6 -0.000001434 0.000002289 0.000001231 7 6 -0.000000718 0.000002843 -0.000002121 8 6 -0.000002619 -0.000003288 -0.000000660 9 1 -0.000000804 0.000000097 -0.000000519 10 1 0.000001242 -0.000000254 0.000000057 11 1 0.000000086 -0.000001268 -0.000000260 12 35 -0.000000496 0.000001882 -0.000000577 13 1 -0.000000099 -0.000000401 0.000000154 14 6 0.000006018 -0.000006400 -0.000011038 15 1 0.000002504 0.000003156 0.000002885 16 1 -0.000000222 -0.000000892 0.000000151 17 1 0.000000652 -0.000001000 0.000002369 ------------------------------------------------------------------- Cartesian Forces: Max 0.006151090 RMS 0.001552660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003590041 RMS 0.000623308 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.43D-08 DEPred=-4.71D-08 R= 1.15D+00 Trust test= 1.15D+00 RLast= 5.10D-03 DXMaxT set to 5.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00086 0.01374 0.01696 0.01825 0.02020 Eigenvalues --- 0.02272 0.02378 0.02568 0.02632 0.02865 Eigenvalues --- 0.03072 0.05672 0.05788 0.11777 0.12409 Eigenvalues --- 0.12742 0.13413 0.13828 0.14421 0.15058 Eigenvalues --- 0.16061 0.16886 0.19684 0.20250 0.21093 Eigenvalues --- 0.22059 0.22845 0.23711 0.28727 0.31180 Eigenvalues --- 0.32352 0.33666 0.34730 0.35406 0.35712 Eigenvalues --- 0.35775 0.36005 0.36400 0.42400 0.43040 Eigenvalues --- 0.45939 0.47042 0.48691 0.879521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.26048939D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34176 -0.32630 -0.01546 Iteration 1 RMS(Cart)= 0.00033219 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28949 -0.00000 -0.00000 -0.00000 -0.00001 2.28948 R2 2.84617 -0.00000 -0.00001 0.00000 -0.00001 2.84617 R3 2.85760 0.00000 0.00003 0.00000 0.00003 2.85764 R4 2.63861 -0.00001 0.00002 -0.00003 -0.00001 2.63860 R5 2.63620 -0.00001 0.00000 0.00000 0.00000 2.63621 R6 2.61834 0.00001 0.00001 0.00001 0.00001 2.61835 R7 2.04403 -0.00000 0.00000 -0.00000 -0.00000 2.04403 R8 2.62428 0.00001 -0.00001 -0.00000 -0.00001 2.62427 R9 3.62339 0.00000 -0.00002 0.00002 -0.00000 3.62338 R10 2.62794 0.00001 0.00001 -0.00000 0.00000 2.62794 R11 2.04377 0.00000 0.00000 -0.00000 0.00000 2.04377 R12 2.62672 -0.00000 -0.00000 -0.00000 -0.00000 2.62672 R13 2.04706 0.00000 -0.00000 0.00001 0.00000 2.04706 R14 2.04661 0.00000 -0.00001 0.00001 -0.00000 2.04661 R15 2.05657 -0.00000 -0.00001 0.00001 -0.00001 2.05656 R16 2.06686 -0.00000 -0.00000 -0.00001 -0.00001 2.06685 R17 2.06530 0.00000 0.00002 -0.00001 0.00001 2.06531 A1 2.10222 -0.00001 0.00002 0.00002 0.00004 2.10226 A2 2.12987 0.00003 0.00000 0.00003 0.00003 2.12990 A3 2.05105 -0.00001 -0.00003 -0.00004 -0.00007 2.05098 A4 2.06497 0.00000 0.00001 -0.00000 0.00001 2.06497 A5 2.12705 -0.00000 -0.00000 -0.00002 -0.00002 2.12704 A6 2.09053 0.00005 -0.00001 0.00002 0.00001 2.09054 A7 2.08287 -0.00002 0.00002 -0.00002 0.00000 2.08287 A8 2.09088 0.00001 -0.00001 0.00001 0.00000 2.09088 A9 2.10935 0.00001 -0.00001 0.00000 -0.00000 2.10935 A10 2.11921 -0.00000 -0.00002 0.00001 -0.00001 2.11920 A11 2.08197 0.00000 -0.00001 -0.00000 -0.00001 2.08196 A12 2.08200 0.00000 0.00003 -0.00001 0.00002 2.08202 A13 2.07536 0.00001 0.00001 -0.00001 0.00001 2.07536 A14 2.10165 -0.00000 0.00002 -0.00000 0.00002 2.10167 A15 2.10618 -0.00001 -0.00003 0.00001 -0.00002 2.10615 A16 2.10355 0.00000 0.00000 0.00000 0.00001 2.10355 A17 2.08464 -0.00000 -0.00001 -0.00000 -0.00001 2.08462 A18 2.09497 -0.00000 0.00001 -0.00000 0.00001 2.09498 A19 2.09415 -0.00002 -0.00000 -0.00001 -0.00001 2.09414 A20 2.10044 0.00001 -0.00001 0.00000 -0.00000 2.10043 A21 2.08830 0.00001 0.00001 0.00001 0.00002 2.08832 A22 1.91409 -0.00001 -0.00002 -0.00003 -0.00005 1.91404 A23 1.91626 0.00000 0.00008 0.00001 0.00008 1.91635 A24 1.93571 -0.00000 -0.00010 0.00001 -0.00009 1.93562 A25 1.91965 0.00000 0.00006 -0.00000 0.00006 1.91971 A26 1.91580 0.00000 -0.00004 0.00001 -0.00004 1.91576 A27 1.86179 0.00000 0.00003 0.00001 0.00003 1.86182 D1 -0.94248 0.00359 0.00000 0.00000 0.00000 -0.94248 D2 2.23736 0.00229 0.00015 -0.00004 0.00011 2.23747 D3 2.20904 0.00193 0.00006 -0.00009 -0.00003 2.20901 D4 -0.89430 0.00063 0.00021 -0.00013 0.00008 -0.89423 D5 -0.02406 -0.00084 0.00076 -0.00003 0.00073 -0.02333 D6 2.08709 -0.00084 0.00087 -0.00005 0.00082 2.08792 D7 -2.14291 -0.00084 0.00089 -0.00002 0.00086 -2.14204 D8 3.10744 0.00084 0.00070 0.00007 0.00076 3.10820 D9 -1.06459 0.00084 0.00081 0.00005 0.00085 -1.06374 D10 0.98859 0.00084 0.00083 0.00007 0.00089 0.98949 D11 -3.11632 -0.00067 0.00012 0.00000 0.00012 -3.11619 D12 0.03909 -0.00075 0.00013 -0.00004 0.00009 0.03917 D13 -0.01215 0.00061 -0.00003 0.00005 0.00002 -0.01213 D14 -3.13993 0.00052 -0.00002 0.00000 -0.00002 -3.13995 D15 3.14054 0.00071 -0.00013 0.00002 -0.00011 3.14043 D16 -0.02728 0.00079 -0.00012 0.00003 -0.00010 -0.02737 D17 0.03774 -0.00061 0.00002 -0.00002 -0.00000 0.03774 D18 -3.13007 -0.00053 0.00003 -0.00002 0.00001 -3.13006 D19 -0.01298 -0.00024 0.00002 -0.00005 -0.00003 -0.01301 D20 3.12987 -0.00016 0.00001 -0.00003 -0.00002 3.12985 D21 3.11465 -0.00015 0.00002 -0.00001 0.00001 3.11466 D22 -0.02569 -0.00008 0.00000 0.00002 0.00002 -0.02567 D23 0.01227 -0.00013 -0.00001 0.00004 0.00002 0.01229 D24 -3.13176 0.00004 0.00001 -0.00001 0.00001 -3.13175 D25 -3.13058 -0.00020 -0.00000 0.00001 0.00001 -3.13057 D26 0.00858 -0.00004 0.00003 -0.00003 -0.00001 0.00857 D27 0.01372 0.00012 0.00001 -0.00001 -0.00001 0.01372 D28 -3.13624 0.00021 -0.00000 -0.00001 -0.00001 -3.13626 D29 -3.12543 -0.00004 -0.00002 0.00003 0.00001 -3.12542 D30 0.00779 0.00004 -0.00003 0.00004 0.00000 0.00779 D31 -0.03870 0.00025 -0.00001 0.00001 -0.00001 -0.03871 D32 3.12893 0.00017 -0.00002 0.00000 -0.00002 3.12891 D33 3.11132 0.00016 0.00000 0.00000 0.00000 3.11132 D34 -0.00423 0.00009 -0.00001 -0.00000 -0.00001 -0.00425 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000332 0.001200 YES Predicted change in Energy=-1.601601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2115 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5061 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5122 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3963 -DE/DX = 0.0 ! ! R5 R(3,8) 1.395 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3856 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0817 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3887 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9174 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3906 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R14 R(8,9) 1.083 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0883 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0937 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0929 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4481 -DE/DX = 0.0 ! ! A2 A(1,2,14) 122.0326 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.5167 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.314 -DE/DX = 0.0 ! ! A5 A(2,3,8) 121.8712 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.7787 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.3395 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.7988 -DE/DX = 0.0 ! ! A9 A(5,4,13) 120.8569 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.422 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.288 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2899 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9092 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4156 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.675 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5243 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4409 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0331 -DE/DX = 0.0 ! ! A19 A(3,8,7) 119.9861 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.3462 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.6508 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.6695 -DE/DX = 0.0 ! ! A23 A(2,14,16) 109.7938 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.9079 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.9879 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.767 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.6725 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.0 -DE/DX = 0.0036 ! ! D2 D(1,2,3,8) 128.1915 -DE/DX = 0.0023 ! ! D3 D(14,2,3,4) 126.5687 -DE/DX = 0.0019 ! ! D4 D(14,2,3,8) -51.2398 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) -1.3786 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 119.5817 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -122.7795 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) 178.0431 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -60.9966 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 56.6422 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -178.5517 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 2.2396 -DE/DX = -0.0008 ! ! D13 D(8,3,4,5) -0.6959 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) -179.9046 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 179.9396 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -1.5628 -DE/DX = 0.0008 ! ! D17 D(4,3,8,7) 2.1624 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -179.34 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7439 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.3282 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 178.4562 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -1.4717 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.703 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4365 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.3691 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.4915 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.7863 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.6936 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.0739 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.4463 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -2.2173 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.2746 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.2655 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -0.2426 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01400068 RMS(Int)= 0.00898996 Iteration 2 RMS(Cart)= 0.00020408 RMS(Int)= 0.00898880 Iteration 3 RMS(Cart)= 0.00000188 RMS(Int)= 0.00898880 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898880 Iteration 1 RMS(Cart)= 0.00802724 RMS(Int)= 0.00516573 Iteration 2 RMS(Cart)= 0.00460744 RMS(Int)= 0.00576239 Iteration 3 RMS(Cart)= 0.00264559 RMS(Int)= 0.00654633 Iteration 4 RMS(Cart)= 0.00151948 RMS(Int)= 0.00709567 Iteration 5 RMS(Cart)= 0.00087284 RMS(Int)= 0.00743627 Iteration 6 RMS(Cart)= 0.00050143 RMS(Int)= 0.00763902 Iteration 7 RMS(Cart)= 0.00028808 RMS(Int)= 0.00775764 Iteration 8 RMS(Cart)= 0.00016551 RMS(Int)= 0.00782646 Iteration 9 RMS(Cart)= 0.00009510 RMS(Int)= 0.00786622 Iteration 10 RMS(Cart)= 0.00005464 RMS(Int)= 0.00788913 Iteration 11 RMS(Cart)= 0.00003139 RMS(Int)= 0.00790232 Iteration 12 RMS(Cart)= 0.00001804 RMS(Int)= 0.00790990 Iteration 13 RMS(Cart)= 0.00001036 RMS(Int)= 0.00791426 Iteration 14 RMS(Cart)= 0.00000595 RMS(Int)= 0.00791677 Iteration 15 RMS(Cart)= 0.00000342 RMS(Int)= 0.00791821 Iteration 16 RMS(Cart)= 0.00000197 RMS(Int)= 0.00791904 Iteration 17 RMS(Cart)= 0.00000113 RMS(Int)= 0.00791951 Iteration 18 RMS(Cart)= 0.00000065 RMS(Int)= 0.00791978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.936645 1.444515 2.528385 2 6 0 -0.334173 0.489905 2.087859 3 6 0 1.090505 0.228843 2.500871 4 6 0 1.996083 1.290978 2.463666 5 6 0 3.313710 1.072582 2.832538 6 6 0 3.748244 -0.174906 3.261104 7 6 0 2.837190 -1.224568 3.308425 8 6 0 1.518346 -1.033158 2.913401 9 1 0 0.822575 -1.862346 2.949225 10 1 0 3.164440 -2.198569 3.651463 11 1 0 4.778273 -0.324726 3.554841 12 35 0 4.562677 2.525391 2.754998 13 1 0 1.660746 2.273112 2.158782 14 6 0 -0.950943 -0.448835 1.075318 15 1 0 -1.978518 -0.150018 0.877281 16 1 0 -0.370146 -0.427776 0.148687 17 1 0 -0.928961 -1.480422 1.435844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.211741 0.000000 3 C 2.363885 1.506134 0.000000 4 C 2.937457 2.492597 1.396276 0.000000 5 C 4.277425 3.768436 2.400946 1.385607 0.000000 6 C 5.010747 4.299373 2.793662 2.419668 1.388782 7 C 4.687675 3.806145 2.411525 2.783712 2.393834 8 C 3.509143 2.536350 1.394946 2.414974 2.768395 9 H 3.769256 2.759185 2.155431 3.399462 3.851387 10 H 5.599310 4.681138 3.393730 3.866893 3.375404 11 H 6.069935 5.380777 3.875168 3.397314 2.149218 12 Br 5.609116 5.344849 4.170694 2.862875 1.917441 13 H 2.751293 2.676669 2.149705 1.081661 2.151164 14 C 2.386710 1.512243 2.580496 3.693159 4.856933 15 H 2.520750 2.139830 3.492632 4.515588 5.772821 16 H 3.080480 2.145652 2.845597 3.729917 4.798430 17 H 3.122333 2.158955 2.852037 4.158480 5.144788 6 7 8 9 10 6 C 0.000000 7 C 1.390701 0.000000 8 C 2.414527 1.389975 0.000000 9 H 3.391794 2.143469 1.083021 0.000000 10 H 2.142059 1.083257 2.147684 2.467898 0.000000 11 H 1.081520 2.153658 3.397123 4.287027 2.474890 12 Br 2.865493 4.164826 4.685756 5.768737 5.007446 13 H 3.400817 3.865160 3.394281 4.292941 4.948244 14 C 5.189900 4.465252 3.133268 2.941922 5.160860 15 H 6.203147 5.500560 4.141712 3.882156 6.192146 16 H 5.168387 4.572289 3.402431 3.365054 5.281899 17 H 5.187697 4.213776 2.893533 2.346074 4.709632 11 12 13 14 15 11 H 0.000000 12 Br 2.968063 0.000000 13 H 4.291470 2.973267 0.000000 14 C 6.243986 6.485935 3.924769 0.000000 15 H 7.270081 7.312377 4.556100 1.088311 0.000000 16 H 6.174037 6.312432 3.931896 1.093807 1.787416 17 H 6.196636 6.924217 4.617168 1.092993 1.784247 16 17 16 H 0.000000 17 H 1.754170 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9564886 0.4659850 0.3921884 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3457521544 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.06D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.046046 0.038464 -0.029048 Rot= 0.999986 -0.003081 0.004124 -0.000711 Ang= -0.60 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) = -2958.54530505 A.U. after 12 cycles NFock= 12 Conv=0.85D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000847510 0.001107196 -0.001485242 2 6 0.000283915 0.000435851 0.000384388 3 6 -0.000240481 -0.000409951 -0.001863531 4 6 -0.000209973 0.000821628 0.002470395 5 6 -0.000297282 0.000094923 -0.000227963 6 6 -0.000139084 -0.000122101 0.000212079 7 6 0.000147614 -0.000157445 -0.000001101 8 6 0.000476791 -0.000249391 -0.000878993 9 1 0.000085971 0.000016868 -0.000090609 10 1 0.000032589 0.000008895 0.000006652 11 1 0.000017836 -0.000022656 -0.000040429 12 35 0.000011140 -0.000025263 0.000005928 13 1 -0.000187490 -0.000165157 -0.000034483 14 6 -0.000656946 -0.001342149 0.001506195 15 1 0.000024978 -0.000090263 0.000072588 16 1 0.000076550 0.000272282 0.000257868 17 1 -0.000273636 -0.000173269 -0.000293743 ------------------------------------------------------------------- Cartesian Forces: Max 0.002470395 RMS 0.000647221 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002410317 RMS 0.000517639 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.01374 0.01696 0.01824 0.02019 Eigenvalues --- 0.02272 0.02378 0.02568 0.02632 0.02866 Eigenvalues --- 0.03069 0.05672 0.05788 0.11778 0.12411 Eigenvalues --- 0.12743 0.13409 0.13828 0.14422 0.15058 Eigenvalues --- 0.16066 0.16891 0.19687 0.20242 0.21095 Eigenvalues --- 0.22064 0.22844 0.23695 0.28715 0.31180 Eigenvalues --- 0.32352 0.33666 0.34729 0.35402 0.35711 Eigenvalues --- 0.35774 0.36005 0.36401 0.42402 0.43041 Eigenvalues --- 0.45939 0.47041 0.48690 0.879521000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.01198563D-04 EMin= 8.55958787D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02965405 RMS(Int)= 0.00054211 Iteration 2 RMS(Cart)= 0.00078491 RMS(Int)= 0.00007530 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00007530 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28986 -0.00009 0.00000 0.00064 0.00064 2.29049 R2 2.84618 -0.00037 0.00000 -0.00233 -0.00233 2.84385 R3 2.85772 0.00013 0.00000 0.00077 0.00077 2.85849 R4 2.63858 -0.00003 0.00000 0.00072 0.00074 2.63932 R5 2.63607 0.00025 0.00000 0.00072 0.00074 2.63681 R6 2.61842 -0.00023 0.00000 -0.00093 -0.00093 2.61749 R7 2.04404 -0.00008 0.00000 -0.00028 -0.00028 2.04376 R8 2.62442 0.00019 0.00000 0.00044 0.00043 2.62485 R9 3.62344 -0.00001 0.00000 0.00017 0.00017 3.62361 R10 2.62804 -0.00012 0.00000 -0.00026 -0.00028 2.62777 R11 2.04378 0.00001 0.00000 0.00002 0.00002 2.04379 R12 2.62667 0.00004 0.00000 0.00003 0.00003 2.62670 R13 2.04706 0.00000 0.00000 0.00005 0.00005 2.04711 R14 2.04661 -0.00007 0.00000 -0.00049 -0.00049 2.04613 R15 2.05661 -0.00006 0.00000 -0.00017 -0.00017 2.05643 R16 2.06700 -0.00017 0.00000 -0.00066 -0.00066 2.06634 R17 2.06546 0.00006 0.00000 -0.00034 -0.00034 2.06512 A1 2.10269 -0.00041 0.00000 -0.00202 -0.00232 2.10037 A2 2.12901 0.00001 0.00000 -0.00128 -0.00158 2.12743 A3 2.05082 0.00040 0.00000 0.00485 0.00455 2.05538 A4 2.06500 -0.00044 0.00000 -0.00489 -0.00510 2.05990 A5 2.12707 0.00051 0.00000 0.00580 0.00557 2.13265 A6 2.09111 -0.00007 0.00000 -0.00093 -0.00107 2.09004 A7 2.08261 0.00000 0.00000 0.00074 0.00078 2.08338 A8 2.09109 -0.00024 0.00000 -0.00332 -0.00334 2.08776 A9 2.10943 0.00024 0.00000 0.00257 0.00255 2.11198 A10 2.11914 0.00005 0.00000 -0.00024 -0.00025 2.11889 A11 2.08200 0.00002 0.00000 0.00065 0.00065 2.08264 A12 2.08205 -0.00007 0.00000 -0.00040 -0.00039 2.08165 A13 2.07545 0.00007 0.00000 0.00020 0.00018 2.07563 A14 2.10161 -0.00002 0.00000 -0.00018 -0.00017 2.10144 A15 2.10612 -0.00004 0.00000 -0.00001 -0.00001 2.10611 A16 2.10362 -0.00014 0.00000 -0.00011 -0.00012 2.10350 A17 2.08462 0.00004 0.00000 -0.00008 -0.00008 2.08454 A18 2.09492 0.00010 0.00000 0.00019 0.00019 2.09511 A19 2.09398 0.00009 0.00000 0.00021 0.00024 2.09423 A20 2.10064 -0.00002 0.00000 0.00083 0.00082 2.10146 A21 2.08832 -0.00007 0.00000 -0.00110 -0.00111 2.08721 A22 1.91398 -0.00003 0.00000 -0.00341 -0.00341 1.91057 A23 1.91634 -0.00060 0.00000 0.00286 0.00285 1.91920 A24 1.93566 0.00073 0.00000 0.00182 0.00182 1.93748 A25 1.91975 0.00016 0.00000 0.00042 0.00042 1.92016 A26 1.91575 -0.00028 0.00000 -0.00329 -0.00329 1.91246 A27 1.86182 0.00002 0.00000 0.00177 0.00176 1.86358 D1 -0.83776 0.00230 0.00000 0.00000 -0.00000 -0.83776 D2 2.30413 0.00178 0.00000 0.03710 0.03712 2.34125 D3 2.26545 0.00241 0.00000 0.04460 0.04458 2.31003 D4 -0.87584 0.00189 0.00000 0.08170 0.08170 -0.79414 D5 -0.04786 0.00013 0.00000 0.04108 0.04109 -0.00677 D6 2.06339 -0.00007 0.00000 0.04124 0.04124 2.10463 D7 -2.16655 0.00002 0.00000 0.04629 0.04630 -2.12025 D8 3.13273 0.00003 0.00000 -0.00422 -0.00422 3.12851 D9 -1.03920 -0.00018 0.00000 -0.00406 -0.00406 -1.04326 D10 1.01405 -0.00008 0.00000 0.00099 0.00099 1.01504 D11 -3.13574 -0.00027 0.00000 0.02034 0.02023 -3.11551 D12 0.01716 -0.00033 0.00000 0.02137 0.02128 0.03843 D13 0.00556 0.00023 0.00000 -0.01597 -0.01595 -0.01039 D14 -3.12473 0.00018 0.00000 -0.01494 -0.01491 -3.13963 D15 -3.12201 0.00030 0.00000 -0.02062 -0.02072 3.14045 D16 -0.00439 0.00037 0.00000 -0.02300 -0.02307 -0.02746 D17 0.01989 -0.00022 0.00000 0.01702 0.01702 0.03691 D18 3.13751 -0.00015 0.00000 0.01465 0.01467 -3.13101 D19 -0.01999 -0.00012 0.00000 0.00524 0.00523 -0.01476 D20 3.12510 -0.00007 0.00000 0.00309 0.00310 3.12820 D21 3.11018 -0.00007 0.00000 0.00416 0.00412 3.11430 D22 -0.02792 -0.00002 0.00000 0.00202 0.00199 -0.02593 D23 0.00862 0.00001 0.00000 0.00450 0.00451 0.01313 D24 -3.13063 0.00000 0.00000 -0.00117 -0.00116 -3.13180 D25 -3.13647 -0.00004 0.00000 0.00665 0.00664 -3.12983 D26 0.00746 -0.00005 0.00000 0.00098 0.00097 0.00843 D27 0.01731 0.00000 0.00000 -0.00351 -0.00350 0.01381 D28 -3.13023 0.00004 0.00000 -0.00583 -0.00584 -3.13607 D29 -3.12663 0.00000 0.00000 0.00218 0.00219 -3.12444 D30 0.00902 0.00004 0.00000 -0.00014 -0.00015 0.00886 D31 -0.03154 0.00011 0.00000 -0.00723 -0.00725 -0.03879 D32 3.13385 0.00004 0.00000 -0.00490 -0.00495 3.12891 D33 3.11604 0.00007 0.00000 -0.00490 -0.00490 3.11114 D34 -0.00176 0.00000 0.00000 -0.00257 -0.00259 -0.00435 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.131237 0.001800 NO RMS Displacement 0.029571 0.001200 NO Predicted change in Energy=-1.535225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.926127 1.469856 2.488819 2 6 0 -0.323828 0.507750 2.063708 3 6 0 1.089839 0.240072 2.504865 4 6 0 1.998133 1.300668 2.476269 5 6 0 3.314133 1.078191 2.846668 6 6 0 3.746978 -0.174258 3.263036 7 6 0 2.837000 -1.225352 3.290957 8 6 0 1.519752 -1.029444 2.892770 9 1 0 0.826867 -1.861318 2.909357 10 1 0 3.164426 -2.204409 3.619200 11 1 0 4.776331 -0.327720 3.557292 12 35 0 4.565238 2.530070 2.785758 13 1 0 1.662222 2.284176 2.177025 14 6 0 -0.953887 -0.463188 1.089845 15 1 0 -1.973689 -0.150405 0.874459 16 1 0 -0.369816 -0.497224 0.166074 17 1 0 -0.960166 -1.477468 1.496586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212077 0.000000 3 C 2.361513 1.504900 0.000000 4 C 2.929177 2.488057 1.396667 0.000000 5 C 4.273320 3.764729 2.401407 1.385116 0.000000 6 C 5.014024 4.298253 2.794080 2.419270 1.389009 7 C 4.697733 3.807967 2.412049 2.783557 2.394026 8 C 3.520228 2.539508 1.395338 2.414900 2.768403 9 H 3.787686 2.766172 2.156063 3.399645 3.851121 10 H 5.613432 4.684365 3.394281 3.866794 3.375601 11 H 6.073792 5.379630 3.875592 3.396858 2.149324 12 Br 5.600653 5.339859 4.171497 2.863082 1.917531 13 H 2.731279 2.667006 2.147897 1.081513 2.152123 14 C 2.386327 1.512648 2.583345 3.707800 4.866032 15 H 2.515708 2.137644 3.492262 4.521811 5.775821 16 H 3.094193 2.147814 2.853795 3.765183 4.820685 17 H 3.110049 2.160474 2.858163 4.174848 5.159821 6 7 8 9 10 6 C 0.000000 7 C 1.390553 0.000000 8 C 2.414327 1.389990 0.000000 9 H 3.390915 2.142593 1.082764 0.000000 10 H 2.141900 1.083284 2.147835 2.466935 0.000000 11 H 1.081529 2.153528 3.396956 4.286025 2.474679 12 Br 2.865438 4.164760 4.685785 5.768447 5.007214 13 H 3.401400 3.864936 3.393032 4.291765 4.948119 14 C 5.186942 4.449338 3.112889 2.904562 5.137119 15 H 6.199346 5.489781 4.129215 3.861495 6.176792 16 H 5.161732 4.536379 3.359852 3.289135 5.227756 17 H 5.193834 4.207350 2.880981 2.310141 4.695338 11 12 13 14 15 11 H 0.000000 12 Br 2.967623 0.000000 13 H 4.292413 2.976327 0.000000 14 C 6.240356 6.503573 3.946390 0.000000 15 H 7.265796 7.320900 4.565491 1.088219 0.000000 16 H 6.165381 6.354685 3.988645 1.093458 1.787317 17 H 6.202889 6.946396 4.635718 1.092814 1.781956 16 17 16 H 0.000000 17 H 1.754894 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9642626 0.4660290 0.3914377 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3769360994 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.031578 0.028937 -0.019653 Rot= 0.999994 -0.001757 0.002886 0.000211 Ang= -0.39 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 Symmetry not 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) = -2958.54546179 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001341851 0.002231494 -0.003200048 2 6 -0.002214192 -0.002901804 0.005820753 3 6 0.001657167 -0.000317915 -0.006003761 4 6 -0.000654749 0.000837659 0.003324718 5 6 -0.000019868 0.000075210 0.000047060 6 6 -0.000007929 0.000017612 -0.000069823 7 6 0.000017813 -0.000081148 0.000022786 8 6 0.000047541 0.000049453 0.000013934 9 1 0.000013971 0.000015697 -0.000020228 10 1 -0.000004133 0.000019940 -0.000014401 11 1 0.000003927 -0.000004608 0.000022705 12 35 -0.000023583 -0.000023740 0.000001011 13 1 -0.000004819 0.000012765 -0.000000950 14 6 -0.000162458 0.000112915 0.000072316 15 1 0.000003025 -0.000042654 -0.000038989 16 1 0.000025043 0.000008369 -0.000034702 17 1 -0.000018608 -0.000009244 0.000057619 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003761 RMS 0.001504137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003513685 RMS 0.000611580 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.57D-04 DEPred=-1.54D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 9.2871D-01 4.1191D-01 Trust test= 1.02D+00 RLast= 1.37D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.01375 0.01696 0.01817 0.02014 Eigenvalues --- 0.02276 0.02374 0.02564 0.02633 0.02867 Eigenvalues --- 0.03029 0.05679 0.05789 0.11776 0.12412 Eigenvalues --- 0.12741 0.13419 0.13830 0.14434 0.15069 Eigenvalues --- 0.16079 0.16904 0.19681 0.20216 0.21094 Eigenvalues --- 0.22042 0.22844 0.23707 0.28731 0.31190 Eigenvalues --- 0.32377 0.33668 0.34731 0.35405 0.35713 Eigenvalues --- 0.35776 0.36005 0.36399 0.42407 0.43035 Eigenvalues --- 0.45939 0.47071 0.48692 0.879491000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.61463308D-06 EMin= 8.47844655D-04 Quartic linear search produced a step of 0.04669. Iteration 1 RMS(Cart)= 0.00832785 RMS(Int)= 0.00007776 Iteration 2 RMS(Cart)= 0.00007944 RMS(Int)= 0.00000396 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000396 Iteration 1 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29049 -0.00002 0.00003 0.00002 0.00005 2.29054 R2 2.84385 0.00007 -0.00011 0.00011 0.00000 2.84385 R3 2.85849 -0.00002 0.00004 -0.00005 -0.00001 2.85848 R4 2.63932 0.00015 0.00003 0.00033 0.00036 2.63968 R5 2.63681 -0.00001 0.00003 0.00001 0.00004 2.63685 R6 2.61749 -0.00004 -0.00004 -0.00010 -0.00014 2.61735 R7 2.04376 0.00001 -0.00001 0.00006 0.00005 2.04382 R8 2.62485 0.00000 0.00002 0.00000 0.00002 2.62487 R9 3.62361 -0.00003 0.00001 -0.00023 -0.00023 3.62338 R10 2.62777 0.00002 -0.00001 0.00004 0.00002 2.62779 R11 2.04379 0.00001 0.00000 0.00003 0.00004 2.04383 R12 2.62670 0.00001 0.00000 0.00002 0.00002 2.62672 R13 2.04711 -0.00002 0.00000 -0.00007 -0.00006 2.04705 R14 2.04613 -0.00002 -0.00002 -0.00004 -0.00007 2.04606 R15 2.05643 -0.00001 -0.00001 -0.00008 -0.00009 2.05635 R16 2.06634 0.00004 -0.00003 -0.00009 -0.00012 2.06622 R17 2.06512 0.00003 -0.00002 0.00041 0.00040 2.06552 A1 2.10037 0.00003 -0.00011 0.00016 0.00003 2.10040 A2 2.12743 -0.00017 -0.00007 -0.00060 -0.00069 2.12674 A3 2.05538 0.00016 0.00021 0.00043 0.00063 2.05600 A4 2.05990 0.00009 -0.00024 0.00047 0.00022 2.06011 A5 2.13265 0.00001 0.00026 -0.00011 0.00014 2.13279 A6 2.09004 -0.00006 -0.00005 -0.00037 -0.00043 2.08961 A7 2.08338 0.00003 0.00004 0.00024 0.00028 2.08366 A8 2.08776 -0.00001 -0.00016 -0.00011 -0.00027 2.08749 A9 2.11198 -0.00002 0.00012 -0.00014 -0.00002 2.11196 A10 2.11889 -0.00001 -0.00001 -0.00008 -0.00009 2.11880 A11 2.08264 0.00000 0.00003 -0.00001 0.00002 2.08267 A12 2.08165 0.00001 -0.00002 0.00008 0.00007 2.08172 A13 2.07563 0.00002 0.00001 0.00005 0.00006 2.07568 A14 2.10144 -0.00000 -0.00001 0.00010 0.00009 2.10153 A15 2.10611 -0.00002 -0.00000 -0.00014 -0.00014 2.10597 A16 2.10350 -0.00001 -0.00001 -0.00007 -0.00008 2.10342 A17 2.08454 0.00001 -0.00000 0.00005 0.00004 2.08459 A18 2.09511 0.00001 0.00001 0.00003 0.00004 2.09515 A19 2.09423 0.00004 0.00001 0.00025 0.00026 2.09449 A20 2.10146 -0.00002 0.00004 -0.00016 -0.00012 2.10134 A21 2.08721 -0.00002 -0.00005 -0.00008 -0.00013 2.08708 A22 1.91057 0.00009 -0.00016 0.00028 0.00012 1.91069 A23 1.91920 -0.00001 0.00013 0.00217 0.00230 1.92150 A24 1.93748 -0.00007 0.00008 -0.00252 -0.00244 1.93504 A25 1.92016 -0.00003 0.00002 0.00106 0.00108 1.92124 A26 1.91246 -0.00002 -0.00015 -0.00130 -0.00146 1.91100 A27 1.86358 0.00004 0.00008 0.00032 0.00041 1.86398 D1 -0.83776 0.00351 -0.00000 0.00000 0.00000 -0.83776 D2 2.34125 0.00225 0.00173 0.00066 0.00239 2.34365 D3 2.31003 0.00194 0.00208 0.00157 0.00365 2.31369 D4 -0.79414 0.00068 0.00381 0.00223 0.00605 -0.78809 D5 -0.00677 -0.00079 0.00192 0.01781 0.01973 0.01296 D6 2.10463 -0.00078 0.00193 0.02067 0.02259 2.12722 D7 -2.12025 -0.00078 0.00216 0.02088 0.02304 -2.09721 D8 3.12851 0.00080 -0.00020 0.01622 0.01602 -3.13865 D9 -1.04326 0.00082 -0.00019 0.01907 0.01888 -1.02438 D10 1.01504 0.00081 0.00005 0.01928 0.01933 1.03437 D11 -3.11551 -0.00066 0.00094 -0.00020 0.00074 -3.11478 D12 0.03843 -0.00073 0.00099 0.00041 0.00140 0.03983 D13 -0.01039 0.00057 -0.00074 -0.00084 -0.00158 -0.01198 D14 -3.13963 0.00051 -0.00070 -0.00023 -0.00092 -3.14055 D15 3.14045 0.00069 -0.00097 -0.00071 -0.00168 3.13877 D16 -0.02746 0.00078 -0.00108 -0.00003 -0.00111 -0.02857 D17 0.03691 -0.00060 0.00079 -0.00006 0.00074 0.03765 D18 -3.13101 -0.00051 0.00068 0.00062 0.00131 -3.12970 D19 -0.01476 -0.00020 0.00024 0.00130 0.00155 -0.01321 D20 3.12820 -0.00015 0.00014 0.00077 0.00091 3.12911 D21 3.11430 -0.00014 0.00019 0.00068 0.00087 3.11518 D22 -0.02593 -0.00008 0.00009 0.00014 0.00024 -0.02569 D23 0.01313 -0.00014 0.00021 -0.00084 -0.00063 0.01250 D24 -3.13180 0.00003 -0.00005 -0.00014 -0.00020 -3.13199 D25 -3.12983 -0.00020 0.00031 -0.00030 0.00001 -3.12982 D26 0.00843 -0.00003 0.00005 0.00039 0.00044 0.00887 D27 0.01381 0.00012 -0.00016 -0.00009 -0.00025 0.01356 D28 -3.13607 0.00020 -0.00027 0.00001 -0.00026 -3.13633 D29 -3.12444 -0.00006 0.00010 -0.00079 -0.00068 -3.12512 D30 0.00886 0.00003 -0.00001 -0.00068 -0.00069 0.00817 D31 -0.03879 0.00025 -0.00034 0.00052 0.00018 -0.03861 D32 3.12891 0.00016 -0.00023 -0.00015 -0.00038 3.12852 D33 3.11114 0.00017 -0.00023 0.00042 0.00019 3.11133 D34 -0.00435 0.00008 -0.00012 -0.00026 -0.00038 -0.00473 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.038165 0.001800 NO RMS Displacement 0.008329 0.001200 NO Predicted change in Energy=-1.611844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.926484 1.470100 2.487622 2 6 0 -0.323404 0.508462 2.062483 3 6 0 1.089940 0.240991 2.504808 4 6 0 1.998234 1.301882 2.477848 5 6 0 3.314111 1.079529 2.848476 6 6 0 3.747602 -0.173691 3.261877 7 6 0 2.838236 -1.225396 3.287227 8 6 0 1.520835 -1.029141 2.889681 9 1 0 0.828595 -1.861550 2.903908 10 1 0 3.166228 -2.205082 3.612908 11 1 0 4.776919 -0.327306 3.556247 12 35 0 4.564271 2.532207 2.791100 13 1 0 1.661911 2.285749 2.180154 14 6 0 -0.954676 -0.464221 1.091162 15 1 0 -1.968519 -0.141907 0.862346 16 1 0 -0.361707 -0.517420 0.174063 17 1 0 -0.978689 -1.473206 1.510778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212104 0.000000 3 C 2.361560 1.504902 0.000000 4 C 2.929568 2.488382 1.396859 0.000000 5 C 4.273805 3.765025 2.401706 1.385041 0.000000 6 C 5.014838 4.298484 2.794330 2.419154 1.389019 7 C 4.698743 3.808179 2.412263 2.783493 2.394084 8 C 3.520969 2.539625 1.395362 2.414784 2.768397 9 H 3.788600 2.766235 2.155983 3.399542 3.851079 10 H 5.614581 4.684513 3.394426 3.866699 3.375632 11 H 6.074655 5.379882 3.875862 3.396806 2.149403 12 Br 5.600765 5.340018 4.171644 2.862931 1.917412 13 H 2.731229 2.667222 2.147926 1.081540 2.152065 14 C 2.385894 1.512640 2.583829 3.709676 4.867634 15 H 2.515139 2.137688 3.492629 4.519900 5.774322 16 H 3.101897 2.149426 2.848656 3.766511 4.818129 17 H 3.101612 2.158885 2.864576 4.183110 5.170495 6 7 8 9 10 6 C 0.000000 7 C 1.390565 0.000000 8 C 2.414294 1.390002 0.000000 9 H 3.390813 2.142495 1.082730 0.000000 10 H 2.141907 1.083250 2.147839 2.466824 0.000000 11 H 1.081548 2.153469 3.396906 4.285874 2.474587 12 Br 2.865391 4.164723 4.685661 5.768285 5.007175 13 H 3.401334 3.864905 3.392908 4.291658 4.948062 14 C 5.187276 4.448401 3.111585 2.901488 5.135333 15 H 6.199419 5.491711 4.131932 3.866393 6.179636 16 H 5.151618 4.520250 3.343711 3.267348 5.207704 17 H 5.205085 4.217358 2.888977 2.314714 4.704778 11 12 13 14 15 11 H 0.000000 12 Br 2.967740 0.000000 13 H 4.292431 2.976187 0.000000 14 C 6.240719 6.505932 3.949021 0.000000 15 H 7.265838 7.317672 4.561815 1.088173 0.000000 16 H 6.154738 6.357230 3.997148 1.093396 1.787901 17 H 6.214826 6.957512 4.642260 1.093025 1.781174 16 17 16 H 0.000000 17 H 1.755278 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9653896 0.4659284 0.3913044 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3596971508 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.002518 0.005986 -0.001440 Rot= 1.000000 -0.000674 0.000196 -0.000267 Ang= -0.09 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 Symmetry not 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) = -2958.54546362 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001434692 0.002337331 -0.003247233 2 6 -0.002406954 -0.002932795 0.006062471 3 6 0.001895273 -0.000281540 -0.006215940 4 6 -0.000888426 0.000850798 0.003395666 5 6 -0.000004900 -0.000003496 0.000001246 6 6 0.000002414 -0.000002524 -0.000003710 7 6 -0.000002892 -0.000001571 0.000007804 8 6 -0.000010117 0.000025025 0.000009199 9 1 -0.000006190 -0.000004284 -0.000010526 10 1 -0.000001304 0.000002754 -0.000004962 11 1 0.000000694 0.000006202 0.000001586 12 35 0.000002659 0.000002239 -0.000000446 13 1 0.000004807 0.000004109 0.000004098 14 6 0.000004482 -0.000012681 0.000010553 15 1 -0.000003905 -0.000002238 -0.000013700 16 1 -0.000009335 0.000009010 -0.000006844 17 1 -0.000010997 0.000003658 0.000010738 ------------------------------------------------------------------- Cartesian Forces: Max 0.006215940 RMS 0.001562862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003585818 RMS 0.000622497 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-06 DEPred=-1.61D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-02 DXNew= 9.2871D-01 1.5023D-01 Trust test= 1.14D+00 RLast= 5.01D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00073 0.01419 0.01691 0.01814 0.02015 Eigenvalues --- 0.02272 0.02365 0.02560 0.02631 0.02870 Eigenvalues --- 0.02999 0.05686 0.05798 0.11780 0.12418 Eigenvalues --- 0.12749 0.13414 0.13828 0.14431 0.15055 Eigenvalues --- 0.16031 0.16822 0.19726 0.20394 0.21092 Eigenvalues --- 0.22101 0.22845 0.23650 0.28720 0.30993 Eigenvalues --- 0.32343 0.33667 0.34732 0.35402 0.35706 Eigenvalues --- 0.35770 0.36005 0.36421 0.42491 0.43108 Eigenvalues --- 0.45942 0.46971 0.48732 0.879561000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.56637273D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.20845 -0.20845 Iteration 1 RMS(Cart)= 0.00162625 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000301 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29054 0.00000 0.00001 -0.00001 0.00000 2.29055 R2 2.84385 -0.00000 0.00000 -0.00004 -0.00004 2.84381 R3 2.85848 0.00001 -0.00000 0.00008 0.00008 2.85855 R4 2.63968 0.00000 0.00008 -0.00007 0.00001 2.63969 R5 2.63685 -0.00003 0.00001 -0.00004 -0.00003 2.63682 R6 2.61735 -0.00000 -0.00003 0.00002 -0.00001 2.61734 R7 2.04382 0.00000 0.00001 -0.00000 0.00001 2.04382 R8 2.62487 0.00001 0.00000 -0.00001 -0.00001 2.62486 R9 3.62338 0.00000 -0.00005 0.00007 0.00002 3.62340 R10 2.62779 0.00001 0.00000 0.00001 0.00001 2.62780 R11 2.04383 0.00000 0.00001 -0.00001 0.00000 2.04383 R12 2.62672 -0.00000 0.00000 -0.00001 -0.00000 2.62672 R13 2.04705 -0.00000 -0.00001 -0.00000 -0.00001 2.04703 R14 2.04606 0.00001 -0.00001 0.00002 0.00001 2.04607 R15 2.05635 0.00001 -0.00002 0.00003 0.00001 2.05636 R16 2.06622 0.00000 -0.00002 -0.00002 -0.00005 2.06617 R17 2.06552 0.00000 0.00008 -0.00002 0.00006 2.06558 A1 2.10040 0.00002 0.00001 0.00008 0.00009 2.10049 A2 2.12674 -0.00001 -0.00014 0.00001 -0.00013 2.12661 A3 2.05600 0.00001 0.00013 -0.00010 0.00003 2.05604 A4 2.06011 0.00004 0.00005 0.00017 0.00021 2.06032 A5 2.13279 -0.00004 0.00003 -0.00023 -0.00020 2.13258 A6 2.08961 0.00004 -0.00009 0.00008 -0.00001 2.08959 A7 2.08366 -0.00002 0.00006 -0.00007 -0.00001 2.08366 A8 2.08749 0.00002 -0.00006 0.00010 0.00004 2.08753 A9 2.11196 0.00000 -0.00000 -0.00003 -0.00004 2.11192 A10 2.11880 -0.00000 -0.00002 0.00003 0.00002 2.11882 A11 2.08267 0.00000 0.00000 -0.00000 0.00000 2.08267 A12 2.08172 -0.00000 0.00001 -0.00003 -0.00002 2.08170 A13 2.07568 0.00000 0.00001 -0.00002 -0.00001 2.07568 A14 2.10153 -0.00001 0.00002 -0.00005 -0.00003 2.10149 A15 2.10597 0.00000 -0.00003 0.00007 0.00004 2.10601 A16 2.10342 0.00000 -0.00002 0.00000 -0.00002 2.10341 A17 2.08459 0.00000 0.00001 0.00001 0.00002 2.08460 A18 2.09515 -0.00000 0.00001 -0.00001 -0.00000 2.09514 A19 2.09449 -0.00001 0.00005 -0.00003 0.00003 2.09452 A20 2.10134 0.00001 -0.00003 -0.00003 -0.00005 2.10128 A21 2.08708 0.00001 -0.00003 0.00006 0.00003 2.08711 A22 1.91069 0.00001 0.00002 -0.00005 -0.00003 1.91066 A23 1.92150 0.00000 0.00048 0.00002 0.00050 1.92200 A24 1.93504 -0.00001 -0.00051 0.00004 -0.00046 1.93458 A25 1.92124 -0.00001 0.00022 -0.00015 0.00007 1.92131 A26 1.91100 -0.00000 -0.00030 -0.00000 -0.00031 1.91069 A27 1.86398 0.00001 0.00008 0.00014 0.00023 1.86421 D1 -0.83776 0.00359 0.00000 0.00000 0.00000 -0.83776 D2 2.34365 0.00228 0.00050 -0.00050 0.00000 2.34365 D3 2.31369 0.00194 0.00076 -0.00010 0.00067 2.31435 D4 -0.78809 0.00063 0.00126 -0.00059 0.00067 -0.78743 D5 0.01296 -0.00083 0.00411 0.00010 0.00421 0.01716 D6 2.12722 -0.00084 0.00471 -0.00011 0.00460 2.13182 D7 -2.09721 -0.00083 0.00480 0.00010 0.00491 -2.09231 D8 -3.13865 0.00084 0.00334 0.00020 0.00354 -3.13511 D9 -1.02438 0.00083 0.00394 -0.00001 0.00393 -1.02045 D10 1.03437 0.00084 0.00403 0.00020 0.00423 1.03860 D11 -3.11478 -0.00067 0.00015 -0.00027 -0.00011 -3.11489 D12 0.03983 -0.00075 0.00029 -0.00028 0.00001 0.03984 D13 -0.01198 0.00060 -0.00033 0.00021 -0.00012 -0.01210 D14 -3.14055 0.00052 -0.00019 0.00020 0.00001 -3.14055 D15 3.13877 0.00072 -0.00035 0.00044 0.00009 3.13886 D16 -0.02857 0.00080 -0.00023 0.00054 0.00031 -0.02826 D17 0.03765 -0.00061 0.00015 -0.00007 0.00008 0.03773 D18 -3.12970 -0.00053 0.00027 0.00003 0.00031 -3.12939 D19 -0.01321 -0.00024 0.00032 -0.00025 0.00008 -0.01314 D20 3.12911 -0.00016 0.00019 -0.00011 0.00008 3.12919 D21 3.11518 -0.00015 0.00018 -0.00023 -0.00005 3.11513 D22 -0.02569 -0.00008 0.00005 -0.00009 -0.00005 -0.02573 D23 0.01250 -0.00013 -0.00013 0.00013 0.00000 0.01251 D24 -3.13199 0.00004 -0.00004 0.00010 0.00005 -3.13194 D25 -3.12982 -0.00020 0.00000 -0.00000 -0.00000 -3.12982 D26 0.00887 -0.00004 0.00009 -0.00004 0.00005 0.00892 D27 0.01356 0.00012 -0.00005 0.00001 -0.00004 0.01352 D28 -3.13633 0.00020 -0.00005 -0.00008 -0.00014 -3.13647 D29 -3.12512 -0.00004 -0.00014 0.00005 -0.00009 -3.12521 D30 0.00817 0.00004 -0.00014 -0.00004 -0.00019 0.00799 D31 -0.03861 0.00025 0.00004 -0.00004 -0.00000 -0.03862 D32 3.12852 0.00017 -0.00008 -0.00014 -0.00022 3.12830 D33 3.11133 0.00016 0.00004 0.00005 0.00009 3.11142 D34 -0.00473 0.00008 -0.00008 -0.00005 -0.00013 -0.00485 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007360 0.001800 NO RMS Displacement 0.001626 0.001200 NO Predicted change in Energy=-8.249989D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.926727 1.469831 2.487806 2 6 0 -0.323339 0.508504 2.062397 3 6 0 1.090064 0.241238 2.504582 4 6 0 1.998315 1.302182 2.478036 5 6 0 3.314159 1.079769 2.848735 6 6 0 3.747695 -0.173568 3.261716 7 6 0 2.838394 -1.225348 3.286563 8 6 0 1.521021 -1.029000 2.888976 9 1 0 0.828847 -1.861481 2.902591 10 1 0 3.166423 -2.205164 3.611787 11 1 0 4.776986 -0.327169 3.556187 12 35 0 4.564246 2.532551 2.792059 13 1 0 1.661993 2.286168 2.180721 14 6 0 -0.954771 -0.464500 1.091439 15 1 0 -1.967404 -0.140291 0.859937 16 1 0 -0.360145 -0.521315 0.175659 17 1 0 -0.982355 -1.472408 1.513499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212105 0.000000 3 C 2.361603 1.504881 0.000000 4 C 2.929859 2.488525 1.396863 0.000000 5 C 4.274053 3.765111 2.401702 1.385038 0.000000 6 C 5.014969 4.298477 2.794336 2.419157 1.389014 7 C 4.698737 3.808067 2.412265 2.783496 2.394078 8 C 3.520875 2.539452 1.395345 2.414765 2.768370 9 H 3.788368 2.765916 2.155939 3.399510 3.851055 10 H 5.614517 4.684340 3.394415 3.866696 3.375627 11 H 6.074783 5.379877 3.875868 3.396794 2.149378 12 Br 5.601136 5.340193 4.171653 2.862939 1.917421 13 H 2.731698 2.667514 2.147958 1.081544 2.152044 14 C 2.385846 1.512681 2.583872 3.710059 4.867917 15 H 2.515047 2.137708 3.492640 4.519502 5.773974 16 H 3.103498 2.149806 2.847540 3.766752 4.817605 17 H 3.099862 2.158612 2.865965 4.184863 5.172668 6 7 8 9 10 6 C 0.000000 7 C 1.390570 0.000000 8 C 2.414286 1.390000 0.000000 9 H 3.390825 2.142516 1.082734 0.000000 10 H 2.141917 1.083242 2.147828 2.466848 0.000000 11 H 1.081549 2.153500 3.396918 4.285919 2.474645 12 Br 2.865382 4.164721 4.685644 5.768270 5.007175 13 H 3.401324 3.864912 3.392910 4.291645 4.948062 14 C 5.187285 4.448095 3.111164 2.900538 5.134813 15 H 6.199355 5.491953 4.132301 3.867034 6.180013 16 H 5.149663 4.517083 3.340452 3.262807 5.203750 17 H 5.207362 4.219350 2.890577 2.315472 4.706602 11 12 13 14 15 11 H 0.000000 12 Br 2.967684 0.000000 13 H 4.292391 2.976157 0.000000 14 C 6.240744 6.506456 3.949704 0.000000 15 H 7.265775 7.317078 4.561216 1.088178 0.000000 16 H 6.152706 6.357773 3.998910 1.093372 1.787931 17 H 6.217247 6.959827 4.643776 1.093057 1.781012 16 17 16 H 0.000000 17 H 1.755431 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9658031 0.4658791 0.3912718 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.3542360927 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000400 0.001141 -0.000148 Rot= 1.000000 -0.000134 0.000020 -0.000049 Ang= -0.02 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) = -2958.54546371 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001456301 0.002355535 -0.003250444 2 6 -0.002444596 -0.002939234 0.006063400 3 6 0.001900883 -0.000274934 -0.006220143 4 6 -0.000906007 0.000858320 0.003403513 5 6 -0.000001937 -0.000000221 -0.000000800 6 6 -0.000000185 -0.000004127 0.000002591 7 6 0.000001094 0.000002995 0.000000406 8 6 -0.000005886 0.000006418 0.000001644 9 1 -0.000001373 -0.000002706 -0.000001329 10 1 0.000000603 -0.000000449 0.000000291 11 1 -0.000000157 0.000001018 -0.000000906 12 35 0.000000199 0.000000782 -0.000001152 13 1 0.000001693 0.000000446 0.000001099 14 6 0.000010388 -0.000007311 0.000003141 15 1 -0.000002821 0.000000580 -0.000000258 16 1 -0.000003211 0.000001607 0.000001232 17 1 -0.000004988 0.000001280 -0.000002283 ------------------------------------------------------------------- Cartesian Forces: Max 0.006220143 RMS 0.001566410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003593445 RMS 0.000623744 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.86D-08 DEPred=-8.25D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.05D-02 DXMaxT set to 5.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00071 0.01368 0.01686 0.01817 0.02011 Eigenvalues --- 0.02271 0.02356 0.02562 0.02632 0.02873 Eigenvalues --- 0.02984 0.05652 0.05741 0.11778 0.12393 Eigenvalues --- 0.12741 0.13390 0.13819 0.14467 0.15155 Eigenvalues --- 0.15863 0.16774 0.19721 0.20308 0.21131 Eigenvalues --- 0.22114 0.22846 0.23449 0.28697 0.30766 Eigenvalues --- 0.32451 0.33666 0.34737 0.35380 0.35696 Eigenvalues --- 0.35765 0.36004 0.36426 0.42562 0.43139 Eigenvalues --- 0.45927 0.46969 0.48738 0.879621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-3.21239021D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29152 -0.33543 0.04391 Iteration 1 RMS(Cart)= 0.00011813 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29055 0.00000 -0.00000 0.00000 0.00000 2.29055 R2 2.84381 -0.00000 -0.00001 0.00000 -0.00001 2.84380 R3 2.85855 0.00000 0.00002 -0.00001 0.00001 2.85856 R4 2.63969 -0.00001 -0.00001 0.00001 -0.00001 2.63968 R5 2.63682 -0.00002 -0.00001 -0.00000 -0.00001 2.63681 R6 2.61734 0.00000 0.00000 -0.00001 -0.00000 2.61734 R7 2.04382 -0.00000 -0.00000 -0.00000 -0.00000 2.04382 R8 2.62486 0.00001 -0.00000 0.00001 0.00000 2.62486 R9 3.62340 0.00000 0.00002 -0.00001 0.00001 3.62341 R10 2.62780 0.00001 0.00000 -0.00001 -0.00001 2.62779 R11 2.04383 -0.00000 -0.00000 -0.00000 -0.00000 2.04383 R12 2.62672 -0.00000 -0.00000 0.00001 0.00000 2.62672 R13 2.04703 0.00000 -0.00000 0.00000 0.00000 2.04703 R14 2.04607 0.00000 0.00001 0.00000 0.00001 2.04608 R15 2.05636 0.00000 0.00001 0.00000 0.00001 2.05637 R16 2.06617 -0.00000 -0.00001 -0.00000 -0.00001 2.06616 R17 2.06558 -0.00000 0.00000 -0.00001 -0.00001 2.06557 A1 2.10049 -0.00000 0.00003 -0.00000 0.00002 2.10052 A2 2.12661 0.00002 -0.00001 -0.00002 -0.00003 2.12658 A3 2.05604 0.00000 -0.00002 0.00002 0.00000 2.05604 A4 2.06032 0.00001 0.00005 -0.00001 0.00004 2.06037 A5 2.13258 -0.00001 -0.00006 0.00001 -0.00006 2.13253 A6 2.08959 0.00005 0.00002 0.00000 0.00002 2.08961 A7 2.08366 -0.00002 -0.00001 -0.00000 -0.00002 2.08364 A8 2.08753 0.00002 0.00002 0.00000 0.00003 2.08755 A9 2.11192 0.00001 -0.00001 -0.00000 -0.00001 2.11191 A10 2.11882 -0.00000 0.00001 0.00000 0.00001 2.11882 A11 2.08267 0.00000 -0.00000 -0.00001 -0.00001 2.08266 A12 2.08170 0.00000 -0.00001 0.00001 -0.00000 2.08170 A13 2.07568 0.00001 -0.00000 0.00000 -0.00000 2.07567 A14 2.10149 -0.00000 -0.00001 0.00000 -0.00001 2.10148 A15 2.10601 -0.00000 0.00002 -0.00001 0.00001 2.10603 A16 2.10341 0.00000 -0.00000 -0.00000 -0.00000 2.10341 A17 2.08460 0.00000 0.00000 -0.00000 0.00000 2.08461 A18 2.09514 -0.00000 -0.00000 0.00000 -0.00000 2.09514 A19 2.09452 -0.00002 -0.00000 0.00000 -0.00000 2.09451 A20 2.10128 0.00001 -0.00001 0.00001 0.00000 2.10128 A21 2.08711 0.00001 0.00002 -0.00001 0.00000 2.08711 A22 1.91066 -0.00000 -0.00001 -0.00002 -0.00003 1.91063 A23 1.92200 0.00000 0.00004 -0.00000 0.00004 1.92204 A24 1.93458 0.00001 -0.00003 0.00005 0.00002 1.93460 A25 1.92131 -0.00000 -0.00003 0.00001 -0.00001 1.92130 A26 1.91069 -0.00000 -0.00003 -0.00003 -0.00005 1.91064 A27 1.86421 0.00000 0.00005 -0.00001 0.00004 1.86425 D1 -0.83776 0.00359 0.00000 0.00000 0.00000 -0.83776 D2 2.34365 0.00228 -0.00010 -0.00001 -0.00012 2.34353 D3 2.31435 0.00194 0.00003 0.00001 0.00005 2.31440 D4 -0.78743 0.00063 -0.00007 0.00000 -0.00007 -0.78750 D5 0.01716 -0.00084 0.00036 0.00000 0.00036 0.01753 D6 2.13182 -0.00084 0.00035 -0.00000 0.00035 2.13217 D7 -2.09231 -0.00084 0.00042 0.00002 0.00043 -2.09187 D8 -3.13511 0.00084 0.00033 -0.00001 0.00032 -3.13480 D9 -1.02045 0.00084 0.00032 -0.00001 0.00030 -1.02015 D10 1.03860 0.00084 0.00039 0.00001 0.00039 1.03899 D11 -3.11489 -0.00067 -0.00007 -0.00002 -0.00008 -3.11497 D12 0.03984 -0.00075 -0.00006 -0.00001 -0.00007 0.03977 D13 -0.01210 0.00061 0.00003 -0.00000 0.00003 -0.01207 D14 -3.14055 0.00052 0.00004 0.00000 0.00004 -3.14051 D15 3.13886 0.00072 0.00010 0.00001 0.00011 3.13897 D16 -0.02826 0.00079 0.00014 0.00001 0.00015 -0.02811 D17 0.03773 -0.00061 -0.00001 -0.00000 -0.00001 0.03772 D18 -3.12939 -0.00054 0.00003 -0.00000 0.00003 -3.12936 D19 -0.01314 -0.00024 -0.00005 0.00001 -0.00004 -0.01317 D20 3.12919 -0.00016 -0.00002 -0.00002 -0.00004 3.12915 D21 3.11513 -0.00015 -0.00005 0.00000 -0.00005 3.11508 D22 -0.02573 -0.00008 -0.00002 -0.00002 -0.00005 -0.02578 D23 0.01251 -0.00013 0.00003 -0.00000 0.00002 0.01253 D24 -3.13194 0.00004 0.00002 -0.00002 0.00001 -3.13193 D25 -3.12982 -0.00020 -0.00000 0.00002 0.00002 -3.12980 D26 0.00892 -0.00004 -0.00000 0.00001 0.00000 0.00893 D27 0.01352 0.00012 -0.00000 -0.00000 -0.00000 0.01351 D28 -3.13647 0.00021 -0.00003 0.00001 -0.00002 -3.13648 D29 -3.12521 -0.00004 0.00000 0.00001 0.00002 -3.12520 D30 0.00799 0.00004 -0.00002 0.00003 0.00000 0.00799 D31 -0.03862 0.00025 -0.00001 0.00001 -0.00000 -0.03862 D32 3.12830 0.00017 -0.00005 0.00000 -0.00004 3.12825 D33 3.11142 0.00016 0.00002 -0.00001 0.00001 3.11143 D34 -0.00485 0.00009 -0.00002 -0.00001 -0.00003 -0.00488 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000590 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-1.583559D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2121 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5049 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5127 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3969 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3953 -DE/DX = 0.0 ! ! R6 R(4,5) 1.385 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0815 -DE/DX = 0.0 ! ! R8 R(5,6) 1.389 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9174 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3906 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0815 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0827 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0882 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0934 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3493 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.8457 -DE/DX = 0.0 ! ! A3 A(3,2,14) 117.8021 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.0479 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.1881 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.725 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.3848 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.6065 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.0043 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3992 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.3282 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2726 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9275 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.4067 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6656 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5165 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.439 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0428 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0069 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.3946 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.5824 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.4728 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.1226 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.8432 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0832 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.4747 -DE/DX = 0.0 ! ! A27 A(16,14,17) 106.8112 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -48.0 -DE/DX = 0.0036 ! ! D2 D(1,2,3,8) 134.2812 -DE/DX = 0.0023 ! ! D3 D(14,2,3,4) 132.6026 -DE/DX = 0.0019 ! ! D4 D(14,2,3,8) -45.1162 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) 0.9834 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 122.1445 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -119.8804 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) -179.6288 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -58.4677 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 59.5074 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -178.4701 -DE/DX = -0.0007 ! ! D12 D(2,3,4,13) 2.2828 -DE/DX = -0.0008 ! ! D13 D(8,3,4,5) -0.6932 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) -179.9402 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 179.8434 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -1.6192 -DE/DX = 0.0008 ! ! D17 D(4,3,8,7) 2.1618 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -179.3009 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7526 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.2893 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 178.4836 -DE/DX = -0.0002 ! ! D22 D(13,4,5,12) -1.4745 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.7165 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4469 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.3253 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.5112 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.7745 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.7063 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.0616 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.4575 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -2.2125 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.2383 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.2713 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -0.278 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01397660 RMS(Int)= 0.00898836 Iteration 2 RMS(Cart)= 0.00020567 RMS(Int)= 0.00898721 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00898721 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898721 Iteration 1 RMS(Cart)= 0.00801175 RMS(Int)= 0.00516294 Iteration 2 RMS(Cart)= 0.00459736 RMS(Int)= 0.00575935 Iteration 3 RMS(Cart)= 0.00263902 RMS(Int)= 0.00654264 Iteration 4 RMS(Cart)= 0.00151523 RMS(Int)= 0.00709129 Iteration 5 RMS(Cart)= 0.00087011 RMS(Int)= 0.00743134 Iteration 6 RMS(Cart)= 0.00049970 RMS(Int)= 0.00763368 Iteration 7 RMS(Cart)= 0.00028699 RMS(Int)= 0.00775202 Iteration 8 RMS(Cart)= 0.00016483 RMS(Int)= 0.00782066 Iteration 9 RMS(Cart)= 0.00009467 RMS(Int)= 0.00786029 Iteration 10 RMS(Cart)= 0.00005437 RMS(Int)= 0.00788312 Iteration 11 RMS(Cart)= 0.00003123 RMS(Int)= 0.00789626 Iteration 12 RMS(Cart)= 0.00001794 RMS(Int)= 0.00790381 Iteration 13 RMS(Cart)= 0.00001030 RMS(Int)= 0.00790816 Iteration 14 RMS(Cart)= 0.00000592 RMS(Int)= 0.00791065 Iteration 15 RMS(Cart)= 0.00000340 RMS(Int)= 0.00791208 Iteration 16 RMS(Cart)= 0.00000195 RMS(Int)= 0.00791290 Iteration 17 RMS(Cart)= 0.00000112 RMS(Int)= 0.00791338 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00791365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.888879 1.511525 2.425126 2 6 0 -0.317114 0.509948 2.051493 3 6 0 1.100046 0.238504 2.478869 4 6 0 2.000937 1.306000 2.482641 5 6 0 3.314321 1.085067 2.862951 6 6 0 3.750007 -0.171550 3.263813 7 6 0 2.844569 -1.227001 3.270623 8 6 0 1.530025 -1.031986 2.863214 9 1 0 0.839820 -1.866210 2.867195 10 1 0 3.172909 -2.208097 3.591655 11 1 0 4.776955 -0.323817 3.567041 12 35 0 4.556957 2.545198 2.840481 13 1 0 1.661536 2.292918 2.198819 14 6 0 -0.971391 -0.477202 1.110312 15 1 0 -1.975305 -0.135213 0.866611 16 1 0 -0.377149 -0.577731 0.197959 17 1 0 -1.024841 -1.470353 1.563884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212302 0.000000 3 C 2.362053 1.504883 0.000000 4 C 2.897686 2.488563 1.396841 0.000000 5 C 4.247405 3.765175 2.401499 1.385072 0.000000 6 C 5.005537 4.298329 2.794025 2.419221 1.389100 7 C 4.706700 3.807822 2.412041 2.783653 2.394268 8 C 3.537297 2.539365 1.395259 2.415113 2.768686 9 H 3.820068 2.765862 2.156001 3.399852 3.851390 10 H 5.629787 4.684029 3.394247 3.866822 3.375787 11 H 6.064167 5.379738 3.875562 3.396837 2.149417 12 Br 5.558608 5.340534 4.171550 2.863023 1.917455 13 H 2.677014 2.667535 2.148095 1.081551 2.152132 14 C 2.385494 1.512735 2.583803 3.727980 4.886692 15 H 2.514168 2.137704 3.492396 4.527599 5.783995 16 H 3.096310 2.149939 2.837410 3.797829 4.847063 17 H 3.106738 2.158757 2.876202 4.208038 5.200584 6 7 8 9 10 6 C 0.000000 7 C 1.390627 0.000000 8 C 2.414363 1.389977 0.000000 9 H 3.390924 2.142512 1.082742 0.000000 10 H 2.141973 1.083244 2.147774 2.466786 0.000000 11 H 1.081551 2.153537 3.396973 4.285999 2.474688 12 Br 2.865501 4.164947 4.686051 5.768738 5.007361 13 H 3.401400 3.864991 3.393184 4.291886 4.948068 14 C 5.198326 4.448673 3.104438 2.880359 5.131109 15 H 6.207020 5.495676 4.132550 3.863110 6.182784 16 H 5.157311 4.499142 3.308662 3.204062 5.174763 17 H 5.232191 4.236096 2.899615 2.309174 4.719876 11 12 13 14 15 11 H 0.000000 12 Br 2.967749 0.000000 13 H 4.292454 2.976380 0.000000 14 C 6.253201 6.533837 3.973754 0.000000 15 H 7.274676 7.331522 4.571347 1.088205 0.000000 16 H 6.162788 6.409447 4.049729 1.093443 1.788022 17 H 6.244039 6.993627 4.667116 1.093130 1.781059 16 17 16 H 0.000000 17 H 1.755571 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9712119 0.4670889 0.3905984 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4994438314 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.08D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.047502 0.035592 -0.030880 Rot= 0.999986 -0.002963 0.004295 -0.000751 Ang= -0.60 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) = -2958.54617839 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000752360 0.000882463 -0.001494036 2 6 0.000309103 0.000444492 0.000292672 3 6 -0.000146747 -0.000278726 -0.001809709 4 6 -0.000161270 0.000696168 0.002422347 5 6 -0.000304536 0.000092866 -0.000215476 6 6 -0.000137525 -0.000124704 0.000209654 7 6 0.000156863 -0.000154440 -0.000037458 8 6 0.000433389 -0.000193481 -0.000805990 9 1 0.000072491 0.000017708 -0.000098774 10 1 0.000033589 0.000006935 -0.000003054 11 1 0.000018254 -0.000022709 -0.000036662 12 35 0.000016874 -0.000019468 0.000012606 13 1 -0.000180796 -0.000169307 -0.000059308 14 6 -0.000701609 -0.001203656 0.001588741 15 1 0.000031895 -0.000062126 0.000077713 16 1 0.000080977 0.000277139 0.000217608 17 1 -0.000273313 -0.000189155 -0.000260875 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422347 RMS 0.000621968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002355281 RMS 0.000495836 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00071 0.01367 0.01686 0.01817 0.02010 Eigenvalues --- 0.02271 0.02356 0.02562 0.02632 0.02872 Eigenvalues --- 0.02982 0.05652 0.05741 0.11779 0.12395 Eigenvalues --- 0.12742 0.13386 0.13818 0.14468 0.15155 Eigenvalues --- 0.15867 0.16777 0.19725 0.20299 0.21134 Eigenvalues --- 0.22120 0.22845 0.23434 0.28688 0.30768 Eigenvalues --- 0.32457 0.33666 0.34736 0.35376 0.35695 Eigenvalues --- 0.35765 0.36004 0.36426 0.42566 0.43140 Eigenvalues --- 0.45927 0.46970 0.48739 0.879621000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.04952669D-04 EMin= 7.12968452D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03540258 RMS(Int)= 0.00087817 Iteration 2 RMS(Cart)= 0.00108887 RMS(Int)= 0.00008034 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00008034 Iteration 1 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000135 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29092 -0.00009 0.00000 0.00064 0.00064 2.29156 R2 2.84382 -0.00028 0.00000 -0.00207 -0.00207 2.84175 R3 2.85865 0.00013 0.00000 0.00092 0.00092 2.85957 R4 2.63965 -0.00001 0.00000 0.00088 0.00090 2.64055 R5 2.63666 0.00022 0.00000 0.00058 0.00060 2.63726 R6 2.61741 -0.00023 0.00000 -0.00105 -0.00105 2.61636 R7 2.04384 -0.00008 0.00000 -0.00025 -0.00025 2.04359 R8 2.62502 0.00018 0.00000 0.00048 0.00047 2.62549 R9 3.62346 -0.00000 0.00000 0.00017 0.00017 3.62363 R10 2.62790 -0.00012 0.00000 -0.00030 -0.00031 2.62759 R11 2.04384 0.00001 0.00000 0.00002 0.00002 2.04386 R12 2.62668 0.00004 0.00000 0.00008 0.00008 2.62676 R13 2.04704 0.00000 0.00000 0.00001 0.00001 2.04704 R14 2.04609 -0.00006 0.00000 -0.00045 -0.00045 2.04564 R15 2.05641 -0.00007 0.00000 -0.00010 -0.00010 2.05631 R16 2.06631 -0.00016 0.00000 -0.00085 -0.00085 2.06546 R17 2.06572 0.00008 0.00000 -0.00004 -0.00004 2.06567 A1 2.10092 -0.00028 0.00000 -0.00153 -0.00188 2.09904 A2 2.12574 -0.00006 0.00000 -0.00214 -0.00250 2.12324 A3 2.05589 0.00035 0.00000 0.00532 0.00497 2.06085 A4 2.06040 -0.00025 0.00000 -0.00296 -0.00316 2.05723 A5 2.13256 0.00034 0.00000 0.00393 0.00372 2.13628 A6 2.09022 -0.00009 0.00000 -0.00102 -0.00116 2.08907 A7 2.08335 0.00001 0.00000 0.00068 0.00071 2.08406 A8 2.08777 -0.00025 0.00000 -0.00314 -0.00315 2.08462 A9 2.11201 0.00024 0.00000 0.00244 0.00243 2.11443 A10 2.11876 0.00005 0.00000 -0.00011 -0.00012 2.11864 A11 2.08270 0.00002 0.00000 0.00058 0.00058 2.08328 A12 2.08172 -0.00008 0.00000 -0.00046 -0.00046 2.08126 A13 2.07577 0.00006 0.00000 0.00019 0.00016 2.07593 A14 2.10143 -0.00002 0.00000 -0.00031 -0.00030 2.10112 A15 2.10599 -0.00004 0.00000 0.00013 0.00014 2.10613 A16 2.10348 -0.00014 0.00000 -0.00024 -0.00024 2.10323 A17 2.08461 0.00003 0.00000 0.00001 0.00001 2.08462 A18 2.09508 0.00010 0.00000 0.00022 0.00022 2.09530 A19 2.09433 0.00010 0.00000 0.00042 0.00044 2.09477 A20 2.10150 -0.00004 0.00000 0.00064 0.00062 2.10213 A21 2.08712 -0.00006 0.00000 -0.00106 -0.00108 2.08605 A22 1.91056 -0.00006 0.00000 -0.00377 -0.00377 1.90679 A23 1.92205 -0.00056 0.00000 0.00533 0.00532 1.92737 A24 1.93464 0.00071 0.00000 -0.00000 -0.00001 1.93462 A25 1.92133 0.00015 0.00000 0.00079 0.00079 1.92212 A26 1.91064 -0.00026 0.00000 -0.00492 -0.00493 1.90571 A27 1.86425 0.00002 0.00000 0.00269 0.00268 1.86693 D1 -0.73304 0.00220 0.00000 0.00000 -0.00000 -0.73304 D2 2.41017 0.00170 0.00000 0.03584 0.03586 2.44603 D3 2.37080 0.00236 0.00000 0.04854 0.04854 2.41934 D4 -0.76917 0.00185 0.00000 0.08438 0.08440 -0.68477 D5 -0.00700 0.00016 0.00000 0.06074 0.06074 0.05374 D6 2.10765 -0.00005 0.00000 0.06268 0.06267 2.17031 D7 -2.11637 0.00006 0.00000 0.06934 0.06933 -2.04704 D8 -3.11027 0.00001 0.00000 0.01146 0.01147 -3.09880 D9 -0.99562 -0.00020 0.00000 0.01339 0.01340 -0.98223 D10 1.06354 -0.00009 0.00000 0.02005 0.02006 1.08360 D11 -3.13441 -0.00027 0.00000 0.01820 0.01813 -3.11629 D12 0.01784 -0.00032 0.00000 0.01991 0.01985 0.03769 D13 0.00560 0.00022 0.00000 -0.01674 -0.01672 -0.01112 D14 -3.12533 0.00017 0.00000 -0.01503 -0.01500 -3.14033 D15 -3.12337 0.00028 0.00000 -0.01987 -0.01992 3.13989 D16 -0.00505 0.00037 0.00000 -0.02029 -0.02033 -0.02538 D17 0.01987 -0.00023 0.00000 0.01657 0.01657 0.03643 D18 3.13819 -0.00014 0.00000 0.01615 0.01616 -3.12883 D19 -0.02013 -0.00011 0.00000 0.00652 0.00651 -0.01362 D20 3.12440 -0.00006 0.00000 0.00387 0.00387 3.12827 D21 3.11064 -0.00006 0.00000 0.00475 0.00472 3.11537 D22 -0.02801 -0.00001 0.00000 0.00209 0.00208 -0.02593 D23 0.00885 0.00000 0.00000 0.00396 0.00397 0.01282 D24 -3.13082 -0.00000 0.00000 -0.00146 -0.00146 -3.13228 D25 -3.13568 -0.00004 0.00000 0.00662 0.00661 -3.12907 D26 0.00783 -0.00005 0.00000 0.00119 0.00119 0.00902 D27 0.01710 -0.00001 0.00000 -0.00421 -0.00421 0.01289 D28 -3.13045 0.00003 0.00000 -0.00643 -0.00644 -3.13689 D29 -3.12642 -0.00001 0.00000 0.00122 0.00123 -3.12519 D30 0.00922 0.00003 0.00000 -0.00100 -0.00100 0.00822 D31 -0.03143 0.00013 0.00000 -0.00604 -0.00606 -0.03749 D32 3.13324 0.00004 0.00000 -0.00565 -0.00568 3.12756 D33 3.11614 0.00008 0.00000 -0.00381 -0.00381 3.11233 D34 -0.00237 -0.00000 0.00000 -0.00342 -0.00343 -0.00580 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.161485 0.001800 NO RMS Displacement 0.035327 0.001200 NO Predicted change in Energy=-1.567467D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.878041 1.531984 2.384700 2 6 0 -0.305733 0.525235 2.024948 3 6 0 1.100796 0.249315 2.479844 4 6 0 2.003619 1.315706 2.494554 5 6 0 3.314658 1.091260 2.878852 6 6 0 3.749333 -0.170191 3.266264 7 6 0 2.846233 -1.227329 3.250497 8 6 0 1.533629 -1.027957 2.838819 9 1 0 0.847418 -1.864968 2.820359 10 1 0 3.175377 -2.213365 3.555164 11 1 0 4.775199 -0.325436 3.571675 12 35 0 4.557955 2.551117 2.877440 13 1 0 1.663514 2.303953 2.216763 14 6 0 -0.976172 -0.491431 1.126764 15 1 0 -1.965031 -0.130198 0.851559 16 1 0 -0.375419 -0.663185 0.229973 17 1 0 -1.073931 -1.454509 1.634510 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212643 0.000000 3 C 2.360103 1.503790 0.000000 4 C 2.891852 2.485654 1.397317 0.000000 5 C 4.244662 3.762548 2.401930 1.384517 0.000000 6 C 5.008707 4.297446 2.794493 2.418873 1.389348 7 C 4.715255 3.808981 2.412661 2.783608 2.394451 8 C 3.546220 2.541268 1.395576 2.414988 2.768529 9 H 3.834879 2.770471 2.156466 3.399947 3.850972 10 H 5.641616 4.686109 3.394849 3.866815 3.375995 11 H 6.067788 5.378836 3.876039 3.396350 2.149468 12 Br 5.552610 5.337265 4.172328 2.863123 1.917543 13 H 2.661511 2.660556 2.146485 1.081421 2.152967 14 C 2.384585 1.513220 2.587146 3.743761 4.897545 15 H 2.508968 2.135347 3.492083 4.532136 5.785931 16 H 3.116769 2.153865 2.841441 3.834600 4.869426 17 H 3.085499 2.159157 2.889125 4.229075 5.223891 6 7 8 9 10 6 C 0.000000 7 C 1.390460 0.000000 8 C 2.414088 1.390020 0.000000 9 H 3.390017 2.141697 1.082503 0.000000 10 H 2.141834 1.083248 2.147948 2.465910 0.000000 11 H 1.081563 2.153480 3.396821 4.285103 2.474668 12 Br 2.865409 4.164831 4.685916 5.768289 5.007107 13 H 3.401982 3.864891 3.391969 4.290716 4.948051 14 C 5.197216 4.434249 3.085140 2.842595 5.108575 15 H 6.203738 5.486972 4.122596 3.846488 6.170322 16 H 5.145453 4.452063 3.253245 3.106398 5.105694 17 H 5.251283 4.246258 2.903734 2.294840 4.724552 11 12 13 14 15 11 H 0.000000 12 Br 2.967106 0.000000 13 H 4.293258 2.979156 0.000000 14 C 6.251673 6.553512 3.996275 0.000000 15 H 7.271029 7.337778 4.577686 1.088151 0.000000 16 H 6.148977 6.455927 4.111994 1.092995 1.788102 17 H 6.264163 7.021969 4.686007 1.093107 1.777885 16 17 16 H 0.000000 17 H 1.756939 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9811457 0.4668384 0.3896732 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4898716187 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.035541 0.032799 -0.021856 Rot= 0.999992 -0.002483 0.003160 -0.000176 Ang= -0.46 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 Symmetry not 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) = -2958.54633691 A.U. after 12 cycles NFock= 12 Conv=0.40D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001387533 0.001920421 -0.003280563 2 6 -0.002349861 -0.002465012 0.005975550 3 6 0.001788120 -0.000225078 -0.005906296 4 6 -0.000823829 0.000680698 0.003262676 5 6 0.000012666 0.000039734 0.000016187 6 6 -0.000007522 0.000043023 -0.000032038 7 6 0.000004110 -0.000051654 -0.000002471 8 6 0.000072366 -0.000008048 -0.000020130 9 1 -0.000021446 0.000014920 -0.000010343 10 1 0.000002249 0.000008632 -0.000009184 11 1 0.000002793 -0.000022041 0.000012698 12 35 -0.000012714 -0.000011091 0.000009106 13 1 -0.000012904 0.000001618 -0.000028878 14 6 -0.000149781 0.000106183 -0.000047429 15 1 0.000024645 -0.000010784 -0.000031541 16 1 0.000030677 -0.000010642 -0.000023188 17 1 0.000052898 -0.000010879 0.000115843 ------------------------------------------------------------------- Cartesian Forces: Max 0.005975550 RMS 0.001492938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003429399 RMS 0.000596142 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.59D-04 DEPred=-1.57D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 9.2871D-01 4.9242D-01 Trust test= 1.01D+00 RLast= 1.64D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.01348 0.01691 0.01807 0.02004 Eigenvalues --- 0.02271 0.02356 0.02559 0.02631 0.02871 Eigenvalues --- 0.02978 0.05648 0.05757 0.11783 0.12394 Eigenvalues --- 0.12743 0.13379 0.13840 0.14506 0.15201 Eigenvalues --- 0.15892 0.16782 0.19722 0.20312 0.21130 Eigenvalues --- 0.22112 0.22846 0.23456 0.28714 0.30766 Eigenvalues --- 0.32454 0.33666 0.34739 0.35379 0.35696 Eigenvalues --- 0.35765 0.36004 0.36425 0.42563 0.43137 Eigenvalues --- 0.45927 0.46976 0.48739 0.879591000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56400729D-06 EMin= 7.10200684D-04 Quartic linear search produced a step of 0.04457. Iteration 1 RMS(Cart)= 0.00909930 RMS(Int)= 0.00009291 Iteration 2 RMS(Cart)= 0.00009494 RMS(Int)= 0.00000407 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000407 Iteration 1 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29156 -0.00003 0.00003 -0.00005 -0.00002 2.29154 R2 2.84175 0.00003 -0.00009 0.00002 -0.00008 2.84168 R3 2.85957 -0.00004 0.00004 0.00008 0.00013 2.85970 R4 2.64055 0.00002 0.00004 -0.00001 0.00003 2.64058 R5 2.63726 0.00000 0.00003 0.00002 0.00005 2.63731 R6 2.61636 0.00000 -0.00005 0.00005 0.00000 2.61636 R7 2.04359 0.00001 -0.00001 0.00006 0.00005 2.04364 R8 2.62549 0.00001 0.00002 -0.00002 0.00000 2.62549 R9 3.62363 -0.00002 0.00001 -0.00019 -0.00018 3.62345 R10 2.62759 0.00002 -0.00001 0.00007 0.00005 2.62764 R11 2.04386 0.00001 0.00000 0.00003 0.00004 2.04389 R12 2.62676 -0.00000 0.00000 -0.00004 -0.00003 2.62673 R13 2.04704 -0.00001 0.00000 -0.00003 -0.00003 2.04701 R14 2.04564 0.00000 -0.00002 0.00004 0.00002 2.04566 R15 2.05631 -0.00002 -0.00000 -0.00007 -0.00007 2.05623 R16 2.06546 0.00004 -0.00004 -0.00016 -0.00020 2.06526 R17 2.06567 0.00006 -0.00000 0.00048 0.00047 2.06615 A1 2.09904 0.00009 -0.00008 0.00069 0.00059 2.09962 A2 2.12324 -0.00005 -0.00011 -0.00027 -0.00040 2.12284 A3 2.06085 -0.00002 0.00022 -0.00043 -0.00023 2.06063 A4 2.05723 0.00006 -0.00014 0.00049 0.00034 2.05757 A5 2.13628 -0.00002 0.00017 -0.00042 -0.00027 2.13601 A6 2.08907 -0.00000 -0.00005 -0.00010 -0.00016 2.08891 A7 2.08406 0.00001 0.00003 0.00012 0.00016 2.08422 A8 2.08462 -0.00002 -0.00014 -0.00006 -0.00020 2.08442 A9 2.11443 0.00001 0.00011 -0.00007 0.00004 2.11448 A10 2.11864 -0.00002 -0.00001 -0.00013 -0.00013 2.11850 A11 2.08328 0.00001 0.00003 0.00002 0.00004 2.08333 A12 2.08126 0.00001 -0.00002 0.00011 0.00009 2.08135 A13 2.07593 0.00002 0.00001 0.00011 0.00011 2.07604 A14 2.10112 0.00001 -0.00001 0.00017 0.00015 2.10128 A15 2.10613 -0.00003 0.00001 -0.00027 -0.00027 2.10586 A16 2.10323 -0.00001 -0.00001 -0.00009 -0.00010 2.10314 A17 2.08462 0.00000 0.00000 -0.00005 -0.00004 2.08458 A18 2.09530 0.00001 0.00001 0.00013 0.00014 2.09544 A19 2.09477 0.00001 0.00002 0.00009 0.00012 2.09489 A20 2.10213 -0.00003 0.00003 -0.00029 -0.00027 2.10186 A21 2.08605 0.00002 -0.00005 0.00021 0.00016 2.08621 A22 1.90679 0.00007 -0.00017 0.00026 0.00009 1.90688 A23 1.92737 0.00001 0.00024 0.00229 0.00253 1.92990 A24 1.93462 -0.00018 -0.00000 -0.00328 -0.00328 1.93134 A25 1.92212 -0.00001 0.00004 0.00118 0.00121 1.92333 A26 1.90571 0.00006 -0.00022 -0.00095 -0.00117 1.90454 A27 1.86693 0.00005 0.00012 0.00048 0.00060 1.86753 D1 -0.73304 0.00343 -0.00000 0.00000 0.00000 -0.73304 D2 2.44603 0.00221 0.00160 0.00113 0.00273 2.44876 D3 2.41934 0.00188 0.00216 0.00139 0.00355 2.42290 D4 -0.68477 0.00066 0.00376 0.00252 0.00629 -0.67849 D5 0.05374 -0.00079 0.00271 0.01877 0.02147 0.07522 D6 2.17031 -0.00075 0.00279 0.02185 0.02465 2.19496 D7 -2.04704 -0.00080 0.00309 0.02184 0.02493 -2.02212 D8 -3.09880 0.00079 0.00051 0.01736 0.01788 -3.08092 D9 -0.98223 0.00083 0.00060 0.02045 0.02105 -0.96117 D10 1.08360 0.00078 0.00089 0.02044 0.02133 1.10493 D11 -3.11629 -0.00063 0.00081 0.00029 0.00110 -3.11519 D12 0.03769 -0.00071 0.00088 0.00030 0.00118 0.03887 D13 -0.01112 0.00056 -0.00075 -0.00082 -0.00156 -0.01268 D14 -3.14033 0.00048 -0.00067 -0.00081 -0.00148 3.14138 D15 3.13989 0.00067 -0.00089 -0.00103 -0.00192 3.13797 D16 -0.02538 0.00074 -0.00091 -0.00065 -0.00156 -0.02694 D17 0.03643 -0.00058 0.00074 0.00011 0.00085 0.03728 D18 -3.12883 -0.00050 0.00072 0.00049 0.00121 -3.12762 D19 -0.01362 -0.00021 0.00029 0.00098 0.00127 -0.01235 D20 3.12827 -0.00014 0.00017 0.00079 0.00097 3.12923 D21 3.11537 -0.00013 0.00021 0.00098 0.00119 3.11656 D22 -0.02593 -0.00006 0.00009 0.00079 0.00088 -0.02505 D23 0.01282 -0.00013 0.00018 -0.00042 -0.00024 0.01258 D24 -3.13228 0.00003 -0.00006 -0.00023 -0.00029 -3.13257 D25 -3.12907 -0.00019 0.00029 -0.00023 0.00007 -3.12900 D26 0.00902 -0.00004 0.00005 -0.00004 0.00001 0.00903 D27 0.01289 0.00011 -0.00019 -0.00032 -0.00050 0.01238 D28 -3.13689 0.00019 -0.00029 -0.00023 -0.00052 -3.13741 D29 -3.12519 -0.00005 0.00005 -0.00050 -0.00045 -3.12564 D30 0.00822 0.00003 -0.00004 -0.00042 -0.00046 0.00776 D31 -0.03749 0.00024 -0.00027 0.00046 0.00019 -0.03730 D32 3.12756 0.00017 -0.00025 0.00009 -0.00016 3.12740 D33 3.11233 0.00016 -0.00017 0.00038 0.00021 3.11254 D34 -0.00580 0.00008 -0.00015 0.00001 -0.00014 -0.00594 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.040787 0.001800 NO RMS Displacement 0.009100 0.001200 NO Predicted change in Energy=-1.582902D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.879147 1.532197 2.383684 2 6 0 -0.305495 0.526165 2.024110 3 6 0 1.100718 0.250572 2.480046 4 6 0 2.003389 1.317088 2.496461 5 6 0 3.314463 1.092474 2.880548 6 6 0 3.749678 -0.169789 3.264695 7 6 0 2.847160 -1.227416 3.246110 8 6 0 1.534361 -1.027469 2.835393 9 1 0 0.848456 -1.864689 2.814457 10 1 0 3.177005 -2.214121 3.547785 11 1 0 4.775582 -0.325539 3.569789 12 35 0 4.556928 2.552914 2.882935 13 1 0 1.662944 2.305658 2.220144 14 6 0 -0.976104 -0.492675 1.128407 15 1 0 -1.957410 -0.123671 0.837100 16 1 0 -0.366710 -0.684769 0.241760 17 1 0 -1.092415 -1.446933 1.649266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212630 0.000000 3 C 2.360448 1.503750 0.000000 4 C 2.892751 2.485884 1.397333 0.000000 5 C 4.245774 3.762750 2.402055 1.384517 0.000000 6 C 5.009887 4.297422 2.794524 2.418783 1.389349 7 C 4.716420 3.808880 2.412750 2.783599 2.394556 8 C 3.546965 2.541069 1.395603 2.414915 2.768567 9 H 3.835234 2.769916 2.156339 3.399809 3.851022 10 H 5.642907 4.685996 3.394959 3.866793 3.376044 11 H 6.069101 5.378835 3.876089 3.396367 2.149577 12 Br 5.553560 5.337457 4.172347 2.863073 1.917448 13 H 2.662182 2.660784 2.146398 1.081446 2.153013 14 C 2.384371 1.513286 2.586993 3.744889 4.898128 15 H 2.509277 2.135440 3.491630 4.529591 5.783367 16 H 3.124959 2.155662 2.835160 3.835164 4.865473 17 H 3.075722 2.157050 2.895091 4.235747 5.233088 6 7 8 9 10 6 C 0.000000 7 C 1.390489 0.000000 8 C 2.414031 1.390003 0.000000 9 H 3.390057 2.141789 1.082516 0.000000 10 H 2.141818 1.083232 2.148004 2.466173 0.000000 11 H 1.081582 2.153361 3.396698 4.285070 2.474404 12 Br 2.865398 4.164864 4.685863 5.768246 5.007078 13 H 3.401968 3.864918 3.391873 4.290501 4.948072 14 C 5.196248 4.431913 3.082570 2.837993 5.105397 15 H 6.202113 5.486846 4.123408 3.848892 6.170901 16 H 5.133030 4.432781 3.233952 3.080196 5.081991 17 H 5.261803 4.256565 2.912524 2.301992 4.735071 11 12 13 14 15 11 H 0.000000 12 Br 2.967333 0.000000 13 H 4.293397 2.979190 0.000000 14 C 6.250613 6.555030 3.998391 0.000000 15 H 7.269218 7.333904 4.573993 1.088111 0.000000 16 H 6.135796 6.457601 4.120213 1.092888 1.788739 17 H 6.275294 7.031058 4.690399 1.093357 1.777316 16 17 16 H 0.000000 17 H 1.757445 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9824164 0.4667473 0.3895585 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.4826277227 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.04D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.002089 0.006380 -0.001368 Rot= 1.000000 -0.000725 0.000175 -0.000263 Ang= -0.09 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 Symmetry not 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) = -2958.54633854 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001483691 0.002018095 -0.003315328 2 6 -0.002483925 -0.002551742 0.006110418 3 6 0.001923761 -0.000200933 -0.006087057 4 6 -0.000924924 0.000730278 0.003316605 5 6 0.000001622 -0.000018065 0.000000740 6 6 0.000017231 0.000023551 -0.000006302 7 6 -0.000021053 -0.000000358 -0.000001743 8 6 0.000021718 -0.000026785 0.000005205 9 1 -0.000006328 0.000003492 -0.000004207 10 1 -0.000005408 -0.000000595 -0.000001887 11 1 -0.000000574 0.000001900 0.000000394 12 35 0.000006021 0.000004121 0.000002392 13 1 -0.000004255 0.000001074 -0.000004003 14 6 -0.000035492 0.000008024 -0.000015340 15 1 0.000010434 0.000001201 -0.000019500 16 1 -0.000006736 0.000004713 -0.000009235 17 1 0.000024215 0.000002029 0.000028850 ------------------------------------------------------------------- Cartesian Forces: Max 0.006110418 RMS 0.001536949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003497086 RMS 0.000606880 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 54 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.63D-06 DEPred=-1.58D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 9.2871D-01 1.6461D-01 Trust test= 1.03D+00 RLast= 5.49D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00074 0.01325 0.01691 0.01801 0.02000 Eigenvalues --- 0.02271 0.02357 0.02561 0.02632 0.02875 Eigenvalues --- 0.02979 0.05633 0.05762 0.11765 0.12361 Eigenvalues --- 0.12747 0.13384 0.13783 0.14386 0.14929 Eigenvalues --- 0.15804 0.16733 0.19715 0.20367 0.21108 Eigenvalues --- 0.22138 0.22846 0.23470 0.28791 0.30851 Eigenvalues --- 0.32430 0.33663 0.34731 0.35373 0.35696 Eigenvalues --- 0.35766 0.36004 0.36427 0.42554 0.43126 Eigenvalues --- 0.45929 0.46965 0.48728 0.879411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.31140298D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99897 0.00103 Iteration 1 RMS(Cart)= 0.00016861 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29154 -0.00001 0.00000 -0.00001 -0.00001 2.29153 R2 2.84168 0.00000 0.00000 0.00000 0.00000 2.84168 R3 2.85970 0.00000 -0.00000 0.00002 0.00002 2.85971 R4 2.64058 -0.00001 -0.00000 -0.00002 -0.00002 2.64056 R5 2.63731 0.00000 -0.00000 0.00005 0.00005 2.63736 R6 2.61636 0.00001 -0.00000 0.00002 0.00002 2.61638 R7 2.04364 0.00000 -0.00000 0.00001 0.00001 2.04365 R8 2.62549 -0.00000 -0.00000 -0.00004 -0.00004 2.62545 R9 3.62345 0.00001 0.00000 0.00004 0.00004 3.62349 R10 2.62764 0.00003 -0.00000 0.00006 0.00006 2.62770 R11 2.04389 -0.00000 -0.00000 -0.00000 -0.00000 2.04389 R12 2.62673 -0.00001 0.00000 -0.00005 -0.00005 2.62668 R13 2.04701 -0.00000 0.00000 -0.00000 -0.00000 2.04701 R14 2.04566 0.00000 -0.00000 0.00001 0.00001 2.04567 R15 2.05623 -0.00000 0.00000 -0.00002 -0.00002 2.05621 R16 2.06526 0.00000 0.00000 0.00001 0.00001 2.06527 R17 2.06615 0.00001 -0.00000 0.00003 0.00003 2.06618 A1 2.09962 -0.00003 -0.00000 -0.00005 -0.00005 2.09957 A2 2.12284 0.00003 0.00000 0.00001 0.00001 2.12286 A3 2.06063 0.00001 0.00000 0.00003 0.00004 2.06066 A4 2.05757 0.00001 -0.00000 0.00008 0.00008 2.05765 A5 2.13601 -0.00001 0.00000 -0.00008 -0.00008 2.13594 A6 2.08891 0.00004 0.00000 -0.00001 -0.00001 2.08890 A7 2.08422 -0.00002 -0.00000 0.00001 0.00001 2.08423 A8 2.08442 0.00001 0.00000 -0.00004 -0.00004 2.08438 A9 2.11448 0.00001 -0.00000 0.00003 0.00003 2.11451 A10 2.11850 -0.00000 0.00000 0.00001 0.00001 2.11851 A11 2.08333 0.00001 -0.00000 0.00001 0.00001 2.08334 A12 2.08135 -0.00000 -0.00000 -0.00001 -0.00001 2.08134 A13 2.07604 0.00000 -0.00000 -0.00001 -0.00001 2.07603 A14 2.10128 -0.00000 -0.00000 0.00001 0.00001 2.10129 A15 2.10586 -0.00000 0.00000 0.00000 0.00000 2.10586 A16 2.10314 0.00001 0.00000 0.00001 0.00001 2.10315 A17 2.08458 0.00000 0.00000 0.00001 0.00001 2.08459 A18 2.09544 -0.00001 -0.00000 -0.00002 -0.00002 2.09542 A19 2.09489 -0.00002 -0.00000 -0.00000 -0.00000 2.09488 A20 2.10186 0.00001 0.00000 -0.00006 -0.00006 2.10179 A21 2.08621 0.00002 -0.00000 0.00007 0.00007 2.08628 A22 1.90688 0.00002 -0.00000 0.00013 0.00013 1.90701 A23 1.92990 0.00001 -0.00000 0.00005 0.00005 1.92995 A24 1.93134 -0.00005 0.00000 -0.00035 -0.00034 1.93100 A25 1.92333 -0.00002 -0.00000 -0.00012 -0.00012 1.92321 A26 1.90454 0.00002 0.00000 0.00022 0.00022 1.90475 A27 1.86753 0.00001 -0.00000 0.00007 0.00007 1.86760 D1 -0.73304 0.00350 -0.00000 0.00000 0.00000 -0.73304 D2 2.44876 0.00223 -0.00000 0.00024 0.00024 2.44900 D3 2.42290 0.00188 -0.00000 0.00007 0.00007 2.42296 D4 -0.67849 0.00061 -0.00001 0.00031 0.00030 -0.67818 D5 0.07522 -0.00082 -0.00002 0.00005 0.00002 0.07524 D6 2.19496 -0.00082 -0.00003 0.00002 -0.00001 2.19495 D7 -2.02212 -0.00083 -0.00003 -0.00009 -0.00011 -2.02223 D8 -3.08092 0.00082 -0.00002 -0.00002 -0.00004 -3.08096 D9 -0.96117 0.00082 -0.00002 -0.00005 -0.00007 -0.96125 D10 1.10493 0.00081 -0.00002 -0.00015 -0.00018 1.10476 D11 -3.11519 -0.00064 -0.00000 0.00015 0.00015 -3.11504 D12 0.03887 -0.00073 -0.00000 0.00010 0.00010 0.03897 D13 -0.01268 0.00059 0.00000 -0.00008 -0.00008 -0.01276 D14 3.14138 0.00050 0.00000 -0.00013 -0.00013 3.14125 D15 3.13797 0.00070 0.00000 -0.00016 -0.00015 3.13781 D16 -0.02694 0.00077 0.00000 -0.00016 -0.00016 -0.02710 D17 0.03728 -0.00059 -0.00000 0.00009 0.00009 0.03737 D18 -3.12762 -0.00052 -0.00000 0.00008 0.00008 -3.12754 D19 -0.01235 -0.00023 -0.00000 0.00005 0.00005 -0.01230 D20 3.12923 -0.00016 -0.00000 0.00007 0.00007 3.12930 D21 3.11656 -0.00015 -0.00000 0.00010 0.00010 3.11666 D22 -0.02505 -0.00007 -0.00000 0.00012 0.00012 -0.02492 D23 0.01258 -0.00012 0.00000 -0.00002 -0.00002 0.01256 D24 -3.13257 0.00004 0.00000 0.00001 0.00001 -3.13257 D25 -3.12900 -0.00020 -0.00000 -0.00004 -0.00004 -3.12905 D26 0.00903 -0.00004 -0.00000 -0.00002 -0.00002 0.00901 D27 0.01238 0.00012 0.00000 0.00002 0.00003 0.01241 D28 -3.13741 0.00020 0.00000 -0.00002 -0.00002 -3.13742 D29 -3.12564 -0.00004 0.00000 -0.00000 -0.00000 -3.12564 D30 0.00776 0.00004 0.00000 -0.00005 -0.00005 0.00771 D31 -0.03730 0.00024 -0.00000 -0.00006 -0.00006 -0.03736 D32 3.12740 0.00017 0.00000 -0.00005 -0.00005 3.12734 D33 3.11254 0.00016 -0.00000 -0.00001 -0.00001 3.11253 D34 -0.00594 0.00008 0.00000 -0.00001 -0.00001 -0.00596 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000169 0.001200 YES Predicted change in Energy=-4.104062D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2126 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5038 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5133 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3973 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3956 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3845 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0814 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3893 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9174 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0825 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0881 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0929 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0934 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2996 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.63 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.0652 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.89 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.3846 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6857 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.417 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.4285 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.1505 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3813 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.3659 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2528 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9486 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3944 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6567 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.5009 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4375 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0599 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0282 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4276 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.5308 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.2561 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.5751 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.6576 -DE/DX = -0.0001 ! ! A25 A(15,14,16) 110.1988 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.1219 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.0015 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -42.0002 -DE/DX = 0.0035 ! ! D2 D(1,2,3,8) 140.3037 -DE/DX = 0.0022 ! ! D3 D(14,2,3,4) 138.8217 -DE/DX = 0.0019 ! ! D4 D(14,2,3,8) -38.8745 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) 4.3096 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 125.7621 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -115.8587 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) -176.5238 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -55.0713 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 63.308 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -178.4871 -DE/DX = -0.0006 ! ! D12 D(2,3,4,13) 2.2271 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.7266 -DE/DX = 0.0006 ! ! D14 D(8,3,4,13) 179.9877 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 179.7922 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -1.5436 -DE/DX = 0.0008 ! ! D17 D(4,3,8,7) 2.1361 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -179.1997 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.7075 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.2918 -DE/DX = -0.0002 ! ! D21 D(13,4,5,6) 178.5655 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.4351 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.7207 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.4833 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.2787 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.5174 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.7096 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.7601 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.0859 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.4444 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -2.137 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.1867 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.3356 -DE/DX = 0.0002 ! ! D34 D(10,7,8,9) -0.3406 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01393852 RMS(Int)= 0.00898644 Iteration 2 RMS(Cart)= 0.00020724 RMS(Int)= 0.00898530 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00898530 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898530 Iteration 1 RMS(Cart)= 0.00798805 RMS(Int)= 0.00515948 Iteration 2 RMS(Cart)= 0.00458240 RMS(Int)= 0.00575559 Iteration 3 RMS(Cart)= 0.00262954 RMS(Int)= 0.00653806 Iteration 4 RMS(Cart)= 0.00150923 RMS(Int)= 0.00708587 Iteration 5 RMS(Cart)= 0.00086634 RMS(Int)= 0.00742525 Iteration 6 RMS(Cart)= 0.00049734 RMS(Int)= 0.00762710 Iteration 7 RMS(Cart)= 0.00028552 RMS(Int)= 0.00774511 Iteration 8 RMS(Cart)= 0.00016392 RMS(Int)= 0.00781352 Iteration 9 RMS(Cart)= 0.00009411 RMS(Int)= 0.00785301 Iteration 10 RMS(Cart)= 0.00005403 RMS(Int)= 0.00787575 Iteration 11 RMS(Cart)= 0.00003102 RMS(Int)= 0.00788883 Iteration 12 RMS(Cart)= 0.00001781 RMS(Int)= 0.00789634 Iteration 13 RMS(Cart)= 0.00001023 RMS(Int)= 0.00790066 Iteration 14 RMS(Cart)= 0.00000587 RMS(Int)= 0.00790314 Iteration 15 RMS(Cart)= 0.00000337 RMS(Int)= 0.00790456 Iteration 16 RMS(Cart)= 0.00000194 RMS(Int)= 0.00790538 Iteration 17 RMS(Cart)= 0.00000111 RMS(Int)= 0.00790585 Iteration 18 RMS(Cart)= 0.00000064 RMS(Int)= 0.00790612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.841409 1.568598 2.317464 2 6 0 -0.299401 0.527282 2.012802 3 6 0 1.110777 0.248174 2.454150 4 6 0 2.005508 1.320428 2.500917 5 6 0 3.313998 1.097143 2.894631 6 6 0 3.751704 -0.167993 3.266538 7 6 0 2.853430 -1.228880 3.229860 8 6 0 1.543604 -1.030126 2.809353 9 1 0 0.859859 -1.868825 2.778748 10 1 0 3.183763 -2.216713 3.527273 11 1 0 4.775139 -0.322575 3.580401 12 35 0 4.548308 2.564085 2.931424 13 1 0 1.661666 2.311476 2.237950 14 6 0 -0.992150 -0.503894 1.148522 15 1 0 -1.964060 -0.121680 0.843059 16 1 0 -0.385900 -0.738557 0.269902 17 1 0 -1.131432 -1.437942 1.699692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.212820 0.000000 3 C 2.360770 1.503759 0.000000 4 C 2.863596 2.485950 1.397305 0.000000 5 C 4.221706 3.762847 2.401865 1.384562 0.000000 6 C 5.001318 4.297292 2.794220 2.418837 1.389413 7 C 4.723366 3.808633 2.412520 2.783756 2.394761 8 C 3.561405 2.541000 1.395549 2.415283 2.768906 9 H 3.863027 2.769817 2.156388 3.400153 3.851389 10 H 5.656345 4.685677 3.394780 3.866919 3.376216 11 H 6.059468 5.378715 3.875789 3.396409 2.149607 12 Br 5.515160 5.337857 4.172273 2.863189 1.917497 13 H 2.612197 2.660794 2.146495 1.081460 2.153147 14 C 2.384193 1.513342 2.587001 3.760729 4.914787 15 H 2.508238 2.135542 3.490992 4.537140 5.792441 16 H 3.118167 2.155813 2.825707 3.864671 4.893694 17 H 3.083024 2.156946 2.905115 4.253347 5.255129 6 7 8 9 10 6 C 0.000000 7 C 1.390584 0.000000 8 C 2.414125 1.389955 0.000000 9 H 3.390212 2.141812 1.082525 0.000000 10 H 2.141914 1.083231 2.147911 2.466140 0.000000 11 H 1.081584 2.153423 3.396757 4.285201 2.474481 12 Br 2.865507 4.165124 4.686310 5.768766 5.007300 13 H 3.402062 3.865011 3.392159 4.290720 4.948094 14 C 5.206052 4.432388 3.076578 2.819683 5.102006 15 H 6.208491 5.489164 4.122535 3.843687 6.172055 16 H 5.140539 4.415318 3.202626 3.020551 5.053505 17 H 5.283256 4.273669 2.924633 2.305485 4.750521 11 12 13 14 15 11 H 0.000000 12 Br 2.967395 0.000000 13 H 4.293497 2.979501 0.000000 14 C 6.261672 6.579355 4.019441 0.000000 15 H 7.276689 7.347485 4.583869 1.088119 0.000000 16 H 6.145630 6.506732 4.167546 1.092968 1.788753 17 H 6.298308 7.056404 4.706299 1.093450 1.777536 16 17 16 H 0.000000 17 H 1.757629 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9882721 0.4678546 0.3889087 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6258166603 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.05D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.048663 0.032781 -0.032589 Rot= 0.999986 -0.002847 0.004457 -0.000781 Ang= -0.61 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 Symmetry not 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) = -2958.54701762 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000596244 0.000611480 -0.001415094 2 6 0.000377675 0.000515807 0.000042036 3 6 -0.000070508 -0.000174134 -0.001602304 4 6 -0.000112518 0.000554298 0.002295916 5 6 -0.000304309 0.000080019 -0.000205147 6 6 -0.000128558 -0.000124125 0.000204178 7 6 0.000163867 -0.000140963 -0.000066955 8 6 0.000393838 -0.000137431 -0.000739131 9 1 0.000046434 0.000012666 -0.000103798 10 1 0.000032815 0.000004027 -0.000013949 11 1 0.000017393 -0.000021077 -0.000033469 12 35 0.000018792 -0.000016543 0.000020872 13 1 -0.000161521 -0.000166297 -0.000081247 14 6 -0.000756622 -0.001037118 0.001680048 15 1 0.000044120 -0.000028801 0.000071213 16 1 0.000083052 0.000275685 0.000174117 17 1 -0.000240194 -0.000207493 -0.000227288 ------------------------------------------------------------------- Cartesian Forces: Max 0.002295916 RMS 0.000579793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002249634 RMS 0.000462479 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00074 0.01325 0.01691 0.01800 0.01999 Eigenvalues --- 0.02271 0.02357 0.02561 0.02632 0.02875 Eigenvalues --- 0.02977 0.05634 0.05762 0.11766 0.12363 Eigenvalues --- 0.12748 0.13381 0.13782 0.14387 0.14929 Eigenvalues --- 0.15809 0.16736 0.19718 0.20360 0.21110 Eigenvalues --- 0.22144 0.22845 0.23459 0.28783 0.30853 Eigenvalues --- 0.32436 0.33662 0.34730 0.35370 0.35695 Eigenvalues --- 0.35766 0.36004 0.36427 0.42557 0.43127 Eigenvalues --- 0.45929 0.46965 0.48729 0.879411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.98395736D-04 EMin= 7.36238293D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03639396 RMS(Int)= 0.00092888 Iteration 2 RMS(Cart)= 0.00114682 RMS(Int)= 0.00008138 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00008138 Iteration 1 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000165 RMS(Int)= 0.00000207 Iteration 3 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29190 -0.00010 0.00000 0.00048 0.00048 2.29237 R2 2.84169 -0.00017 0.00000 -0.00147 -0.00147 2.84022 R3 2.85980 0.00011 0.00000 0.00087 0.00087 2.86067 R4 2.64052 0.00001 0.00000 0.00072 0.00073 2.64126 R5 2.63721 0.00018 0.00000 0.00089 0.00090 2.63811 R6 2.61644 -0.00022 0.00000 -0.00086 -0.00086 2.61558 R7 2.04366 -0.00008 0.00000 -0.00013 -0.00013 2.04353 R8 2.62561 0.00016 0.00000 0.00024 0.00022 2.62583 R9 3.62354 -0.00000 0.00000 0.00026 0.00026 3.62380 R10 2.62782 -0.00013 0.00000 0.00009 0.00007 2.62790 R11 2.04390 0.00001 0.00000 0.00003 0.00003 2.04393 R12 2.62663 0.00003 0.00000 -0.00021 -0.00021 2.62642 R13 2.04701 0.00000 0.00000 -0.00003 -0.00003 2.04698 R14 2.04568 -0.00004 0.00000 -0.00033 -0.00033 2.04534 R15 2.05625 -0.00007 0.00000 -0.00029 -0.00029 2.05596 R16 2.06541 -0.00015 0.00000 -0.00070 -0.00070 2.06471 R17 2.06632 0.00009 0.00000 0.00038 0.00038 2.06670 A1 2.09986 -0.00009 0.00000 -0.00103 -0.00139 2.09847 A2 2.12225 -0.00013 0.00000 -0.00218 -0.00254 2.11971 A3 2.06056 0.00023 0.00000 0.00470 0.00434 2.06490 A4 2.05768 -0.00004 0.00000 -0.00118 -0.00139 2.05629 A5 2.13597 0.00014 0.00000 0.00214 0.00193 2.13790 A6 2.08954 -0.00010 0.00000 -0.00104 -0.00118 2.08835 A7 2.08393 0.00001 0.00000 0.00070 0.00072 2.08465 A8 2.08460 -0.00023 0.00000 -0.00329 -0.00330 2.08130 A9 2.11461 0.00022 0.00000 0.00258 0.00257 2.11718 A10 2.11844 0.00006 0.00000 -0.00009 -0.00010 2.11834 A11 2.08337 0.00003 0.00000 0.00063 0.00063 2.08400 A12 2.08137 -0.00008 0.00000 -0.00053 -0.00053 2.08084 A13 2.07614 0.00005 0.00000 0.00020 0.00017 2.07631 A14 2.10123 -0.00001 0.00000 -0.00016 -0.00015 2.10107 A15 2.10582 -0.00004 0.00000 -0.00003 -0.00002 2.10579 A16 2.10322 -0.00013 0.00000 -0.00027 -0.00028 2.10294 A17 2.08460 0.00003 0.00000 0.00006 0.00006 2.08466 A18 2.09536 0.00009 0.00000 0.00020 0.00020 2.09556 A19 2.09468 0.00011 0.00000 0.00046 0.00049 2.09517 A20 2.10201 -0.00006 0.00000 -0.00003 -0.00005 2.10196 A21 2.08630 -0.00005 0.00000 -0.00042 -0.00044 2.08586 A22 1.90694 -0.00008 0.00000 -0.00263 -0.00264 1.90430 A23 1.92996 -0.00052 0.00000 0.00603 0.00603 1.93599 A24 1.93103 0.00067 0.00000 -0.00340 -0.00340 1.92762 A25 1.92324 0.00014 0.00000 0.00022 0.00022 1.92345 A26 1.90475 -0.00021 0.00000 -0.00315 -0.00317 1.90159 A27 1.86760 0.00001 0.00000 0.00292 0.00292 1.87052 D1 -0.62832 0.00201 0.00000 0.00000 -0.00000 -0.62832 D2 2.51563 0.00156 0.00000 0.03626 0.03627 2.55190 D3 2.47930 0.00225 0.00000 0.04932 0.04933 2.52863 D4 -0.65994 0.00180 0.00000 0.08558 0.08560 -0.57433 D5 0.05072 0.00021 0.00000 0.06202 0.06201 0.11274 D6 2.17043 -0.00000 0.00000 0.06442 0.06441 2.23484 D7 -2.04673 0.00010 0.00000 0.06971 0.06969 -1.97703 D8 -3.05644 -0.00003 0.00000 0.01200 0.01202 -3.04441 D9 -0.93673 -0.00024 0.00000 0.01441 0.01442 -0.92231 D10 1.12930 -0.00014 0.00000 0.01970 0.01970 1.14900 D11 -3.13440 -0.00025 0.00000 0.01785 0.01781 -3.11659 D12 0.01710 -0.00030 0.00000 0.01899 0.01895 0.03605 D13 0.00490 0.00019 0.00000 -0.01740 -0.01738 -0.01249 D14 -3.12679 0.00014 0.00000 -0.01626 -0.01624 3.14016 D15 -3.12447 0.00025 0.00000 -0.02084 -0.02086 3.13785 D16 -0.00399 0.00034 0.00000 -0.02056 -0.02058 -0.02457 D17 0.01952 -0.00022 0.00000 0.01606 0.01605 0.03557 D18 3.14000 -0.00012 0.00000 0.01634 0.01633 -3.12685 D19 -0.01926 -0.00008 0.00000 0.00784 0.00783 -0.01142 D20 3.12455 -0.00005 0.00000 0.00518 0.00518 3.12973 D21 3.11225 -0.00004 0.00000 0.00664 0.00663 3.11888 D22 -0.02713 -0.00000 0.00000 0.00399 0.00398 -0.02315 D23 0.00888 0.00000 0.00000 0.00320 0.00321 0.01208 D24 -3.13146 -0.00001 0.00000 -0.00186 -0.00186 -3.13332 D25 -3.13492 -0.00004 0.00000 0.00585 0.00585 -3.12907 D26 0.00792 -0.00005 0.00000 0.00079 0.00079 0.00871 D27 0.01599 -0.00003 0.00000 -0.00465 -0.00465 0.01134 D28 -3.13138 0.00002 0.00000 -0.00666 -0.00667 -3.13805 D29 -3.12687 -0.00002 0.00000 0.00042 0.00043 -3.12644 D30 0.00895 0.00003 0.00000 -0.00159 -0.00159 0.00736 D31 -0.03016 0.00013 0.00000 -0.00498 -0.00499 -0.03515 D32 3.13235 0.00004 0.00000 -0.00526 -0.00527 3.12708 D33 3.11724 0.00009 0.00000 -0.00296 -0.00296 3.11428 D34 -0.00343 -0.00001 0.00000 -0.00323 -0.00324 -0.00667 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.159775 0.001800 NO RMS Displacement 0.036331 0.001200 NO Predicted change in Energy=-1.535419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.830654 1.585893 2.274523 2 6 0 -0.287974 0.540439 1.984582 3 6 0 1.111716 0.258675 2.454074 4 6 0 2.008167 1.329449 2.512091 5 6 0 3.313962 1.102675 2.911120 6 6 0 3.750870 -0.166891 3.269043 7 6 0 2.855366 -1.229095 3.208835 8 6 0 1.547699 -1.025789 2.784171 9 1 0 0.867802 -1.866228 2.730492 10 1 0 3.186811 -2.221491 3.489272 11 1 0 4.772958 -0.324588 3.585789 12 35 0 4.548147 2.569117 2.971512 13 1 0 1.663812 2.321449 2.253712 14 6 0 -0.997238 -0.517219 1.166108 15 1 0 -1.951970 -0.122640 0.824836 16 1 0 -0.388329 -0.823107 0.312039 17 1 0 -1.177741 -1.410649 1.770490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213071 0.000000 3 C 2.359353 1.502979 0.000000 4 C 2.860264 2.484566 1.397693 0.000000 5 C 4.220971 3.761452 2.402314 1.384106 0.000000 6 C 5.005166 4.296791 2.794712 2.418475 1.389531 7 C 4.731156 3.809282 2.413180 2.783765 2.395015 8 C 3.568919 2.542067 1.396027 2.415203 2.768783 9 H 3.874248 2.772047 2.156644 3.400071 3.851066 10 H 5.666729 4.686841 3.395420 3.866944 3.376464 11 H 6.063813 5.378212 3.876296 3.395988 2.149635 12 Br 5.512171 5.336444 4.173122 2.863450 1.917633 13 H 2.600739 2.655917 2.144759 1.081390 2.154203 14 C 2.383152 1.513802 2.590088 3.775489 4.924994 15 H 2.505599 2.133909 3.490844 4.542916 5.795172 16 H 3.138514 2.160261 2.829965 3.900887 4.916382 17 H 3.058396 2.155056 2.914712 4.267098 5.271929 6 7 8 9 10 6 C 0.000000 7 C 1.390622 0.000000 8 C 2.413870 1.389844 0.000000 9 H 3.389670 2.141299 1.082349 0.000000 10 H 2.141972 1.083213 2.147920 2.465717 0.000000 11 H 1.081601 2.153460 3.396553 4.284674 2.474555 12 Br 2.865296 4.165123 4.686271 5.768476 5.007119 13 H 3.402726 3.865026 3.390999 4.289242 4.948176 14 C 5.204767 4.418377 3.058345 2.783073 5.080148 15 H 6.204715 5.478884 4.111248 3.823969 6.157229 16 H 5.129080 4.367815 3.146541 2.918027 4.983163 17 H 5.299415 4.285761 2.933205 2.305082 4.760356 11 12 13 14 15 11 H 0.000000 12 Br 2.966717 0.000000 13 H 4.294500 2.982610 0.000000 14 C 6.259963 6.598201 4.040063 0.000000 15 H 7.272435 7.355631 4.592292 1.087967 0.000000 16 H 6.132279 6.553532 4.227246 1.092598 1.788459 17 H 6.315510 7.075789 4.715558 1.093653 1.775573 16 17 16 H 0.000000 17 H 1.759391 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9988892 0.4674293 0.3879312 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5864719438 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.98D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.037784 0.033104 -0.023642 Rot= 0.999991 -0.002721 0.003393 -0.000284 Ang= -0.50 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 Symmetry not 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) = -2958.54717071 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001224259 0.001565949 -0.003183944 2 6 -0.002151130 -0.001805052 0.005717468 3 6 0.001858089 -0.000403445 -0.005698082 4 6 -0.000901109 0.000578491 0.003046055 5 6 -0.000037640 0.000077427 -0.000007537 6 6 -0.000070701 -0.000113197 0.000019789 7 6 0.000120409 0.000016662 0.000023024 8 6 -0.000055822 0.000154946 -0.000025175 9 1 0.000002180 -0.000016850 0.000002161 10 1 0.000021569 -0.000001099 -0.000007579 11 1 0.000000190 -0.000013157 0.000000913 12 35 -0.000027727 -0.000018255 -0.000006365 13 1 0.000030817 0.000001468 0.000010725 14 6 0.000066957 -0.000051423 0.000113178 15 1 -0.000043569 0.000003151 0.000020848 16 1 0.000015781 0.000014240 0.000029638 17 1 -0.000052555 0.000010145 -0.000055116 ------------------------------------------------------------------- Cartesian Forces: Max 0.005717468 RMS 0.001409168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003207504 RMS 0.000558066 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.53D-04 DEPred=-1.54D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 9.2871D-01 4.9988D-01 Trust test= 9.97D-01 RLast= 1.67D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00075 0.01342 0.01693 0.01797 0.02000 Eigenvalues --- 0.02271 0.02349 0.02558 0.02627 0.02871 Eigenvalues --- 0.02942 0.05634 0.05761 0.11763 0.12368 Eigenvalues --- 0.12747 0.13370 0.13751 0.14390 0.14918 Eigenvalues --- 0.15798 0.16736 0.19716 0.20384 0.21106 Eigenvalues --- 0.22132 0.22848 0.23463 0.28809 0.30846 Eigenvalues --- 0.32428 0.33664 0.34730 0.35375 0.35696 Eigenvalues --- 0.35767 0.36004 0.36426 0.42555 0.43131 Eigenvalues --- 0.45929 0.46957 0.48728 0.879451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.05789319D-07 EMin= 7.47053713D-04 Quartic linear search produced a step of 0.02570. Iteration 1 RMS(Cart)= 0.00276494 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000221 Iteration 1 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29237 0.00004 0.00001 -0.00001 0.00000 2.29237 R2 2.84022 0.00000 -0.00004 -0.00001 -0.00005 2.84017 R3 2.86067 -0.00004 0.00002 -0.00003 -0.00001 2.86066 R4 2.64126 -0.00002 0.00002 0.00002 0.00004 2.64130 R5 2.63811 -0.00008 0.00002 -0.00028 -0.00025 2.63786 R6 2.61558 -0.00004 -0.00002 -0.00011 -0.00013 2.61545 R7 2.04353 -0.00001 -0.00000 -0.00003 -0.00003 2.04350 R8 2.62583 0.00006 0.00001 0.00018 0.00019 2.62602 R9 3.62380 -0.00003 0.00001 -0.00017 -0.00016 3.62364 R10 2.62790 -0.00011 0.00000 -0.00031 -0.00031 2.62758 R11 2.04393 0.00000 0.00000 0.00001 0.00001 2.04394 R12 2.62642 0.00006 -0.00001 0.00022 0.00021 2.62664 R13 2.04698 0.00001 -0.00000 0.00001 0.00001 2.04699 R14 2.04534 0.00001 -0.00001 0.00003 0.00002 2.04536 R15 2.05596 0.00003 -0.00001 0.00013 0.00012 2.05608 R16 2.06471 -0.00002 -0.00002 -0.00009 -0.00011 2.06460 R17 2.06670 -0.00003 0.00001 -0.00003 -0.00002 2.06668 A1 2.09847 0.00021 -0.00004 0.00098 0.00093 2.09940 A2 2.11971 -0.00009 -0.00007 -0.00035 -0.00042 2.11929 A3 2.06490 -0.00010 0.00011 -0.00065 -0.00054 2.06436 A4 2.05629 0.00001 -0.00004 0.00002 -0.00002 2.05627 A5 2.13790 0.00001 0.00005 0.00004 0.00009 2.13799 A6 2.08835 0.00002 -0.00003 -0.00004 -0.00007 2.08828 A7 2.08465 -0.00002 0.00002 -0.00002 -0.00001 2.08465 A8 2.08130 0.00004 -0.00008 0.00033 0.00024 2.08154 A9 2.11718 -0.00002 0.00007 -0.00031 -0.00024 2.11694 A10 2.11834 0.00001 -0.00000 0.00002 0.00002 2.11836 A11 2.08400 -0.00002 0.00002 -0.00006 -0.00004 2.08396 A12 2.08084 0.00002 -0.00001 0.00003 0.00002 2.08086 A13 2.07631 0.00001 0.00000 0.00002 0.00002 2.07633 A14 2.10107 0.00001 -0.00000 0.00001 0.00001 2.10108 A15 2.10579 -0.00002 -0.00000 -0.00003 -0.00003 2.10576 A16 2.10294 -0.00003 -0.00001 -0.00010 -0.00011 2.10283 A17 2.08466 -0.00000 0.00000 0.00002 0.00002 2.08468 A18 2.09556 0.00003 0.00001 0.00008 0.00009 2.09565 A19 2.09517 0.00002 0.00001 0.00014 0.00015 2.09533 A20 2.10196 0.00000 -0.00000 0.00004 0.00004 2.10200 A21 2.08586 -0.00003 -0.00001 -0.00017 -0.00018 2.08568 A22 1.90430 -0.00002 -0.00007 -0.00011 -0.00018 1.90413 A23 1.93599 -0.00005 0.00015 0.00042 0.00058 1.93656 A24 1.92762 0.00010 -0.00009 -0.00004 -0.00012 1.92750 A25 1.92345 0.00003 0.00001 0.00039 0.00039 1.92385 A26 1.90159 -0.00005 -0.00008 -0.00077 -0.00085 1.90073 A27 1.87052 -0.00001 0.00008 0.00009 0.00016 1.87068 D1 -0.62832 0.00321 -0.00000 0.00000 0.00000 -0.62832 D2 2.55190 0.00203 0.00093 -0.00083 0.00010 2.55200 D3 2.52863 0.00177 0.00127 0.00082 0.00209 2.53072 D4 -0.57433 0.00059 0.00220 -0.00000 0.00220 -0.57214 D5 0.11274 -0.00073 0.00159 0.00539 0.00698 0.11972 D6 2.23484 -0.00073 0.00166 0.00607 0.00773 2.24257 D7 -1.97703 -0.00071 0.00179 0.00643 0.00822 -1.96882 D8 -3.04441 0.00073 0.00031 0.00457 0.00488 -3.03954 D9 -0.92231 0.00072 0.00037 0.00525 0.00562 -0.91669 D10 1.14900 0.00074 0.00051 0.00561 0.00611 1.15512 D11 -3.11659 -0.00061 0.00046 -0.00069 -0.00024 -3.11683 D12 0.03605 -0.00068 0.00049 -0.00050 -0.00001 0.03604 D13 -0.01249 0.00054 -0.00045 0.00011 -0.00033 -0.01282 D14 3.14016 0.00047 -0.00042 0.00031 -0.00011 3.14005 D15 3.13785 0.00065 -0.00054 0.00041 -0.00013 3.13773 D16 -0.02457 0.00072 -0.00053 0.00072 0.00019 -0.02438 D17 0.03557 -0.00055 0.00041 -0.00044 -0.00002 0.03555 D18 -3.12685 -0.00048 0.00042 -0.00013 0.00029 -3.12656 D19 -0.01142 -0.00021 0.00020 0.00014 0.00034 -0.01108 D20 3.12973 -0.00015 0.00013 -0.00001 0.00012 3.12985 D21 3.11888 -0.00014 0.00017 -0.00005 0.00012 3.11900 D22 -0.02315 -0.00007 0.00010 -0.00020 -0.00010 -0.02325 D23 0.01208 -0.00011 0.00008 -0.00007 0.00001 0.01210 D24 -3.13332 0.00003 -0.00005 -0.00015 -0.00020 -3.13351 D25 -3.12907 -0.00018 0.00015 0.00008 0.00023 -3.12884 D26 0.00871 -0.00003 0.00002 -0.00000 0.00002 0.00873 D27 0.01134 0.00010 -0.00012 -0.00026 -0.00038 0.01095 D28 -3.13805 0.00018 -0.00017 -0.00023 -0.00040 -3.13845 D29 -3.12644 -0.00004 0.00001 -0.00018 -0.00017 -3.12661 D30 0.00736 0.00004 -0.00004 -0.00015 -0.00019 0.00717 D31 -0.03515 0.00023 -0.00013 0.00051 0.00038 -0.03477 D32 3.12708 0.00016 -0.00014 0.00021 0.00007 3.12715 D33 3.11428 0.00015 -0.00008 0.00048 0.00041 3.11469 D34 -0.00667 0.00008 -0.00008 0.00018 0.00009 -0.00658 Item Value Threshold Converged? Maximum Force 0.000223 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012003 0.001800 NO RMS Displacement 0.002765 0.001200 NO Predicted change in Energy=-5.241220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.831439 1.585962 2.273904 2 6 0 -0.287723 0.541048 1.983951 3 6 0 1.111872 0.259057 2.453513 4 6 0 2.008252 1.329873 2.512388 5 6 0 3.313849 1.102984 2.911762 6 6 0 3.750857 -0.166889 3.268861 7 6 0 2.855693 -1.229093 3.207415 8 6 0 1.547963 -1.025449 2.782735 9 1 0 0.868285 -1.866022 2.728161 10 1 0 3.187297 -2.221732 3.486824 11 1 0 4.772892 -0.324711 3.585732 12 35 0 4.547766 2.569482 2.973500 13 1 0 1.664123 2.322096 2.254629 14 6 0 -0.997125 -0.517726 1.167053 15 1 0 -1.949600 -0.121607 0.821091 16 1 0 -0.386319 -0.829458 0.316535 17 1 0 -1.183238 -1.407814 1.774635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213072 0.000000 3 C 2.359956 1.502955 0.000000 4 C 2.861171 2.484550 1.397716 0.000000 5 C 4.221794 3.761372 2.402271 1.384038 0.000000 6 C 5.005983 4.296777 2.794721 2.418517 1.389631 7 C 4.731904 3.809373 2.413269 2.783797 2.394974 8 C 3.569304 2.541990 1.395893 2.415056 2.768615 9 H 3.874481 2.772037 2.156554 3.399974 3.850907 10 H 5.667446 4.686933 3.395502 3.866984 3.376455 11 H 6.064659 5.378202 3.876309 3.396020 2.149734 12 Br 5.512948 5.336263 4.172987 2.863283 1.917545 13 H 2.601941 2.656143 2.144916 1.081374 2.153985 14 C 2.382871 1.513796 2.589641 3.775690 4.924957 15 H 2.505343 2.133821 3.490318 4.542232 5.794344 16 H 3.140650 2.160622 2.827740 3.901083 4.915361 17 H 3.055442 2.154953 2.916652 4.269053 5.274557 6 7 8 9 10 6 C 0.000000 7 C 1.390457 0.000000 8 C 2.413749 1.389957 0.000000 9 H 3.389488 2.141297 1.082360 0.000000 10 H 2.141841 1.083218 2.148080 2.465748 0.000000 11 H 1.081605 2.153296 3.396469 4.284509 2.474385 12 Br 2.865315 4.164973 4.686015 5.768229 5.007006 13 H 3.402671 3.865046 3.390936 4.289280 4.948205 14 C 5.204231 4.417389 3.057071 2.781135 5.078815 15 H 6.203937 5.478312 4.110709 3.823660 6.156652 16 H 5.125568 4.362056 3.140382 2.909370 4.975931 17 H 5.302631 4.289261 2.936312 2.308227 4.763993 11 12 13 14 15 11 H 0.000000 12 Br 2.966793 0.000000 13 H 4.294399 2.982176 0.000000 14 C 6.259421 6.598479 4.040996 0.000000 15 H 7.271615 7.354631 4.591918 1.088030 0.000000 16 H 6.128611 6.554194 4.229990 1.092538 1.788708 17 H 6.318913 7.078175 4.716999 1.093641 1.775073 16 17 16 H 0.000000 17 H 1.759440 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9993495 0.4674091 0.3878969 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.5925608449 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.98D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000901 0.002071 -0.000717 Rot= 1.000000 -0.000239 0.000086 -0.000077 Ang= -0.03 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) = -2958.54717122 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001392761 0.001610861 -0.003195373 2 6 -0.002323956 -0.002032606 0.005836559 3 6 0.001873246 -0.000171506 -0.005712869 4 6 -0.000895928 0.000586791 0.003079594 5 6 0.000007085 0.000013064 0.000000992 6 6 -0.000004928 0.000002210 0.000000262 7 6 -0.000009891 -0.000008058 0.000005717 8 6 -0.000012503 0.000011055 -0.000011328 9 1 -0.000005134 -0.000007103 0.000000564 10 1 0.000003456 0.000001776 -0.000001587 11 1 0.000001711 -0.000002626 -0.000000559 12 35 -0.000003297 0.000001141 0.000000146 13 1 0.000000591 0.000003236 -0.000000000 14 6 -0.000007647 -0.000013834 -0.000003935 15 1 -0.000002286 -0.000000162 0.000003649 16 1 -0.000002787 0.000008690 0.000001970 17 1 -0.000010493 -0.000002930 -0.000003801 ------------------------------------------------------------------- Cartesian Forces: Max 0.005836559 RMS 0.001435888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003243413 RMS 0.000562650 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.05D-07 DEPred=-5.24D-07 R= 9.63D-01 Trust test= 9.63D-01 RLast= 1.68D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00080 0.01365 0.01691 0.01778 0.01998 Eigenvalues --- 0.02268 0.02305 0.02540 0.02623 0.02886 Eigenvalues --- 0.02893 0.05604 0.05752 0.11770 0.12313 Eigenvalues --- 0.12770 0.13352 0.13684 0.14364 0.14729 Eigenvalues --- 0.16068 0.16944 0.19705 0.20624 0.21172 Eigenvalues --- 0.22117 0.22945 0.23109 0.29286 0.30112 Eigenvalues --- 0.32468 0.33668 0.34737 0.35381 0.35695 Eigenvalues --- 0.35761 0.36006 0.36452 0.42542 0.43119 Eigenvalues --- 0.46078 0.47097 0.48778 0.879701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.24397281D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89490 0.10510 Iteration 1 RMS(Cart)= 0.00040831 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000029 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29237 -0.00000 -0.00000 0.00001 0.00001 2.29238 R2 2.84017 -0.00002 0.00000 -0.00007 -0.00007 2.84011 R3 2.86066 0.00002 0.00000 0.00005 0.00005 2.86071 R4 2.64130 0.00000 -0.00000 0.00001 0.00001 2.64131 R5 2.63786 -0.00002 0.00003 -0.00005 -0.00002 2.63784 R6 2.61545 -0.00000 0.00001 -0.00002 -0.00001 2.61545 R7 2.04350 0.00000 0.00000 0.00000 0.00001 2.04351 R8 2.62602 0.00001 -0.00002 0.00003 0.00001 2.62603 R9 3.62364 -0.00000 0.00002 -0.00003 -0.00001 3.62363 R10 2.62758 0.00002 0.00003 -0.00002 0.00001 2.62759 R11 2.04394 0.00000 -0.00000 0.00001 0.00001 2.04394 R12 2.62664 -0.00000 -0.00002 0.00002 0.00000 2.62664 R13 2.04699 -0.00000 -0.00000 -0.00000 -0.00000 2.04698 R14 2.04536 0.00001 -0.00000 0.00002 0.00002 2.04538 R15 2.05608 0.00000 -0.00001 0.00002 0.00001 2.05608 R16 2.06460 -0.00001 0.00001 -0.00002 -0.00001 2.06459 R17 2.06668 0.00000 0.00000 -0.00002 -0.00001 2.06667 A1 2.09940 -0.00003 -0.00010 0.00005 -0.00005 2.09935 A2 2.11929 0.00001 0.00004 -0.00015 -0.00011 2.11919 A3 2.06436 0.00004 0.00006 0.00010 0.00015 2.06451 A4 2.05627 0.00003 0.00000 0.00016 0.00016 2.05643 A5 2.13799 -0.00003 -0.00001 -0.00016 -0.00017 2.13782 A6 2.08828 0.00004 0.00001 0.00001 0.00002 2.08830 A7 2.08465 -0.00001 0.00000 0.00001 0.00001 2.08465 A8 2.08154 0.00001 -0.00003 0.00003 0.00000 2.08155 A9 2.11694 0.00000 0.00003 -0.00004 -0.00001 2.11693 A10 2.11836 -0.00001 -0.00000 -0.00003 -0.00003 2.11834 A11 2.08396 0.00000 0.00000 -0.00002 -0.00001 2.08395 A12 2.08086 0.00001 -0.00000 0.00004 0.00004 2.08090 A13 2.07633 0.00001 -0.00000 0.00002 0.00002 2.07635 A14 2.10108 -0.00000 -0.00000 -0.00001 -0.00001 2.10107 A15 2.10576 -0.00001 0.00000 -0.00001 -0.00000 2.10576 A16 2.10283 0.00000 0.00001 -0.00001 -0.00000 2.10283 A17 2.08468 -0.00000 -0.00000 -0.00002 -0.00002 2.08465 A18 2.09565 0.00000 -0.00001 0.00003 0.00003 2.09568 A19 2.09533 -0.00002 -0.00002 -0.00000 -0.00002 2.09531 A20 2.10200 0.00001 -0.00000 0.00003 0.00002 2.10202 A21 2.08568 0.00001 0.00002 -0.00003 -0.00001 2.08567 A22 1.90413 -0.00000 0.00002 -0.00009 -0.00007 1.90406 A23 1.93656 -0.00001 -0.00006 -0.00003 -0.00009 1.93647 A24 1.92750 0.00001 0.00001 0.00017 0.00018 1.92768 A25 1.92385 0.00000 -0.00004 -0.00001 -0.00005 1.92379 A26 1.90073 -0.00001 0.00009 -0.00009 -0.00000 1.90073 A27 1.87068 0.00000 -0.00002 0.00006 0.00004 1.87072 D1 -0.62832 0.00324 -0.00000 0.00000 0.00000 -0.62832 D2 2.55200 0.00206 -0.00001 -0.00026 -0.00027 2.55173 D3 2.53072 0.00175 -0.00022 0.00035 0.00013 2.53086 D4 -0.57214 0.00056 -0.00023 0.00009 -0.00014 -0.57228 D5 0.11972 -0.00076 -0.00073 0.00012 -0.00061 0.11911 D6 2.24257 -0.00076 -0.00081 0.00003 -0.00078 2.24178 D7 -1.96882 -0.00075 -0.00086 0.00019 -0.00067 -1.96949 D8 -3.03954 0.00076 -0.00051 -0.00023 -0.00074 -3.04028 D9 -0.91669 0.00075 -0.00059 -0.00032 -0.00092 -0.91760 D10 1.15512 0.00076 -0.00064 -0.00016 -0.00080 1.15431 D11 -3.11683 -0.00060 0.00002 -0.00033 -0.00030 -3.11713 D12 0.03604 -0.00068 0.00000 -0.00027 -0.00027 0.03577 D13 -0.01282 0.00055 0.00003 -0.00008 -0.00004 -0.01286 D14 3.14005 0.00047 0.00001 -0.00002 -0.00001 3.14004 D15 3.13773 0.00065 0.00001 0.00035 0.00036 3.13809 D16 -0.02438 0.00072 -0.00002 0.00028 0.00026 -0.02413 D17 0.03555 -0.00055 0.00000 0.00008 0.00008 0.03563 D18 -3.12656 -0.00049 -0.00003 0.00000 -0.00003 -3.12659 D19 -0.01108 -0.00022 -0.00004 0.00002 -0.00002 -0.01110 D20 3.12985 -0.00015 -0.00001 0.00002 0.00000 3.12986 D21 3.11900 -0.00014 -0.00001 -0.00004 -0.00005 3.11895 D22 -0.02325 -0.00007 0.00001 -0.00004 -0.00003 -0.02328 D23 0.01210 -0.00011 -0.00000 0.00004 0.00004 0.01214 D24 -3.13351 0.00003 0.00002 -0.00002 0.00000 -3.13351 D25 -3.12884 -0.00018 -0.00002 0.00004 0.00002 -3.12882 D26 0.00873 -0.00003 -0.00000 -0.00001 -0.00002 0.00872 D27 0.01095 0.00011 0.00004 -0.00004 -0.00000 0.01095 D28 -3.13845 0.00019 0.00004 -0.00009 -0.00005 -3.13850 D29 -3.12661 -0.00004 0.00002 0.00002 0.00003 -3.12658 D30 0.00717 0.00004 0.00002 -0.00003 -0.00001 0.00716 D31 -0.03477 0.00022 -0.00004 -0.00002 -0.00006 -0.03482 D32 3.12715 0.00016 -0.00001 0.00005 0.00005 3.12720 D33 3.11469 0.00015 -0.00004 0.00003 -0.00001 3.11468 D34 -0.00658 0.00008 -0.00001 0.00010 0.00009 -0.00649 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001651 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-3.615942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2131 -DE/DX = 0.0 ! ! R2 R(2,3) 1.503 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5138 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3977 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3959 -DE/DX = 0.0 ! ! R6 R(4,5) 1.384 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0814 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3896 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0824 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0936 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2868 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.4264 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.279 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8158 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.4976 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6497 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4414 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.2637 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.2917 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3733 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4021 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2246 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.965 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3832 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6514 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4831 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4433 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0721 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0535 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4355 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.5007 -DE/DX = 0.0 ! ! A22 A(2,14,15) 109.0984 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.9568 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.4377 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.2284 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.904 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.1821 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -36.0002 -DE/DX = 0.0032 ! ! D2 D(1,2,3,8) 146.2189 -DE/DX = 0.0021 ! ! D3 D(14,2,3,4) 144.9998 -DE/DX = 0.0017 ! ! D4 D(14,2,3,8) -32.7811 -DE/DX = 0.0006 ! ! D5 D(1,2,14,15) 6.8593 -DE/DX = -0.0008 ! ! D6 D(1,2,14,16) 128.4896 -DE/DX = -0.0008 ! ! D7 D(1,2,14,17) -112.8049 -DE/DX = -0.0008 ! ! D8 D(3,2,14,15) -174.1526 -DE/DX = 0.0008 ! ! D9 D(3,2,14,16) -52.5223 -DE/DX = 0.0008 ! ! D10 D(3,2,14,17) 66.1832 -DE/DX = 0.0008 ! ! D11 D(2,3,4,5) -178.581 -DE/DX = -0.0006 ! ! D12 D(2,3,4,13) 2.065 -DE/DX = -0.0007 ! ! D13 D(8,3,4,5) -0.7346 -DE/DX = 0.0005 ! ! D14 D(8,3,4,13) 179.9114 -DE/DX = 0.0005 ! ! D15 D(2,3,8,7) 179.7785 -DE/DX = 0.0007 ! ! D16 D(2,3,8,9) -1.3971 -DE/DX = 0.0007 ! ! D17 D(4,3,8,7) 2.0369 -DE/DX = -0.0006 ! ! D18 D(4,3,8,9) -179.1387 -DE/DX = -0.0005 ! ! D19 D(3,4,5,6) -0.635 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.3274 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 178.7055 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.3321 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.6931 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.5371 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.2693 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.5004 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.6276 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.8201 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.1416 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.4108 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.9919 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.1726 -DE/DX = 0.0002 ! ! D33 D(10,7,8,3) 178.4586 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.3769 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01389076 RMS(Int)= 0.00898406 Iteration 2 RMS(Cart)= 0.00020873 RMS(Int)= 0.00898293 Iteration 3 RMS(Cart)= 0.00000172 RMS(Int)= 0.00898293 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898293 Iteration 1 RMS(Cart)= 0.00795854 RMS(Int)= 0.00515545 Iteration 2 RMS(Cart)= 0.00456383 RMS(Int)= 0.00575120 Iteration 3 RMS(Cart)= 0.00261780 RMS(Int)= 0.00653273 Iteration 4 RMS(Cart)= 0.00150182 RMS(Int)= 0.00707955 Iteration 5 RMS(Cart)= 0.00086169 RMS(Int)= 0.00741813 Iteration 6 RMS(Cart)= 0.00049443 RMS(Int)= 0.00761941 Iteration 7 RMS(Cart)= 0.00028372 RMS(Int)= 0.00773701 Iteration 8 RMS(Cart)= 0.00016281 RMS(Int)= 0.00780516 Iteration 9 RMS(Cart)= 0.00009342 RMS(Int)= 0.00784448 Iteration 10 RMS(Cart)= 0.00005361 RMS(Int)= 0.00786711 Iteration 11 RMS(Cart)= 0.00003076 RMS(Int)= 0.00788011 Iteration 12 RMS(Cart)= 0.00001765 RMS(Int)= 0.00788759 Iteration 13 RMS(Cart)= 0.00001013 RMS(Int)= 0.00789188 Iteration 14 RMS(Cart)= 0.00000581 RMS(Int)= 0.00789434 Iteration 15 RMS(Cart)= 0.00000334 RMS(Int)= 0.00789575 Iteration 16 RMS(Cart)= 0.00000191 RMS(Int)= 0.00789656 Iteration 17 RMS(Cart)= 0.00000110 RMS(Int)= 0.00789703 Iteration 18 RMS(Cart)= 0.00000063 RMS(Int)= 0.00789730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.794162 1.616516 2.205072 2 6 0 -0.281696 0.541687 1.972396 3 6 0 1.122207 0.256838 2.427048 4 6 0 2.010036 1.332650 2.516337 5 6 0 3.312814 1.107017 2.925601 6 6 0 3.752559 -0.165302 3.270747 7 6 0 2.862103 -1.230336 3.191167 8 6 0 1.557542 -1.027803 2.756394 9 1 0 0.880317 -1.869696 2.692260 10 1 0 3.194366 -2.223884 3.466531 11 1 0 4.771940 -0.322048 3.596592 12 35 0 4.537778 2.579195 3.021686 13 1 0 1.662287 2.326958 2.271763 14 6 0 -1.012617 -0.527315 1.188305 15 1 0 -1.955790 -0.121963 0.827795 16 1 0 -0.407398 -0.879129 0.349417 17 1 0 -1.218881 -1.393386 1.823579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213268 0.000000 3 C 2.360184 1.502927 0.000000 4 C 2.835665 2.484658 1.397707 0.000000 5 C 4.200715 3.761475 2.402107 1.384066 0.000000 6 C 4.998321 4.296598 2.794420 2.418549 1.389712 7 C 4.737639 3.809060 2.413049 2.783938 2.395180 8 C 3.581465 2.541800 1.395811 2.415391 2.768947 9 H 3.898065 2.771867 2.156616 3.400328 3.851274 10 H 5.678759 4.686558 3.395342 3.867097 3.376616 11 H 6.056060 5.378038 3.876016 3.396041 2.149769 12 Br 5.479342 5.336644 4.172896 2.863342 1.917570 13 H 2.557991 2.656291 2.145040 1.081386 2.154066 14 C 2.382761 1.513872 2.589759 3.789402 4.939493 15 H 2.503714 2.133807 3.489292 4.549159 5.802531 16 H 3.133894 2.160690 2.818983 3.928294 4.941809 17 H 3.063566 2.155219 2.927133 4.282183 5.291760 6 7 8 9 10 6 C 0.000000 7 C 1.390519 0.000000 8 C 2.413828 1.389938 0.000000 9 H 3.389598 2.141300 1.082372 0.000000 10 H 2.141884 1.083218 2.148045 2.465718 0.000000 11 H 1.081611 2.153331 3.396525 4.284596 2.474396 12 Br 2.865460 4.165229 4.686429 5.768723 5.007215 13 H 3.402730 3.865127 3.391204 4.289545 4.948222 14 C 5.212918 4.418048 3.052066 2.765333 5.076156 15 H 6.209278 5.479608 4.108958 3.817630 6.156712 16 H 5.133124 4.346093 3.110728 2.851025 4.949492 17 H 5.321437 4.307123 2.951664 2.321230 4.781816 11 12 13 14 15 11 H 0.000000 12 Br 2.966911 0.000000 13 H 4.294456 2.982358 0.000000 14 C 6.269217 6.619559 4.059048 0.000000 15 H 7.277955 7.367213 4.601384 1.088050 0.000000 16 H 6.138406 6.599681 4.272939 1.092610 1.788760 17 H 6.338871 7.096194 4.726834 1.093708 1.775144 16 17 16 H 0.000000 17 H 1.759579 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0052596 0.4683766 0.3873020 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7274161328 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.96D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.049439 0.029635 -0.033965 Rot= 0.999985 -0.002718 0.004577 -0.000820 Ang= -0.62 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) = -2958.54777691 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000378791 0.000309593 -0.001167873 2 6 0.000556054 0.000631029 -0.000500600 3 6 -0.000071898 -0.000083735 -0.001120770 4 6 -0.000040157 0.000404292 0.002029678 5 6 -0.000289967 0.000089074 -0.000198226 6 6 -0.000120666 -0.000124337 0.000195708 7 6 0.000166012 -0.000136451 -0.000088306 8 6 0.000338622 -0.000079517 -0.000684730 9 1 0.000019817 0.000003088 -0.000096899 10 1 0.000035558 0.000003424 -0.000022985 11 1 0.000016567 -0.000024147 -0.000029761 12 35 0.000012318 -0.000018637 0.000027083 13 1 -0.000135955 -0.000155710 -0.000096246 14 6 -0.000789271 -0.000855343 0.001752525 15 1 0.000053000 -0.000003530 0.000066080 16 1 0.000082558 0.000275391 0.000136186 17 1 -0.000211383 -0.000234484 -0.000200862 ------------------------------------------------------------------- Cartesian Forces: Max 0.002029678 RMS 0.000518265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002059765 RMS 0.000414992 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00080 0.01365 0.01691 0.01778 0.01997 Eigenvalues --- 0.02268 0.02305 0.02540 0.02623 0.02884 Eigenvalues --- 0.02894 0.05604 0.05752 0.11770 0.12316 Eigenvalues --- 0.12771 0.13349 0.13685 0.14364 0.14730 Eigenvalues --- 0.16068 0.16944 0.19709 0.20619 0.21173 Eigenvalues --- 0.22124 0.22941 0.23097 0.29278 0.30114 Eigenvalues --- 0.32476 0.33667 0.34736 0.35378 0.35694 Eigenvalues --- 0.35761 0.36006 0.36453 0.42546 0.43121 Eigenvalues --- 0.46079 0.47097 0.48778 0.879701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.84098271D-04 EMin= 8.02004740D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03075935 RMS(Int)= 0.00055141 Iteration 2 RMS(Cart)= 0.00079607 RMS(Int)= 0.00007689 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00007689 Iteration 1 RMS(Cart)= 0.00000477 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000274 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00000392 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29274 -0.00011 0.00000 0.00046 0.00046 2.29320 R2 2.84012 -0.00007 0.00000 -0.00149 -0.00149 2.83863 R3 2.86080 0.00009 0.00000 0.00104 0.00104 2.86184 R4 2.64128 0.00003 0.00000 0.00074 0.00075 2.64204 R5 2.63770 0.00014 0.00000 0.00039 0.00040 2.63810 R6 2.61550 -0.00021 0.00000 -0.00100 -0.00101 2.61450 R7 2.04352 -0.00008 0.00000 -0.00009 -0.00009 2.04343 R8 2.62617 0.00016 0.00000 0.00053 0.00052 2.62669 R9 3.62368 -0.00000 0.00000 -0.00002 -0.00002 3.62366 R10 2.62770 -0.00013 0.00000 -0.00019 -0.00020 2.62750 R11 2.04395 0.00001 0.00000 0.00008 0.00008 2.04403 R12 2.62660 0.00004 0.00000 0.00007 0.00007 2.62667 R13 2.04698 0.00000 0.00000 -0.00004 -0.00004 2.04695 R14 2.04539 -0.00001 0.00000 -0.00012 -0.00012 2.04526 R15 2.05612 -0.00007 0.00000 -0.00010 -0.00010 2.05602 R16 2.06473 -0.00015 0.00000 -0.00057 -0.00057 2.06417 R17 2.06681 0.00011 0.00000 0.00001 0.00001 2.06682 A1 2.09953 0.00008 0.00000 -0.00016 -0.00052 2.09901 A2 2.11877 -0.00020 0.00000 -0.00331 -0.00367 2.11510 A3 2.06446 0.00013 0.00000 0.00483 0.00447 2.06892 A4 2.05646 0.00014 0.00000 0.00100 0.00085 2.05731 A5 2.13785 -0.00004 0.00000 -0.00018 -0.00033 2.13752 A6 2.08887 -0.00010 0.00000 -0.00082 -0.00093 2.08794 A7 2.08439 0.00001 0.00000 0.00063 0.00064 2.08503 A8 2.08174 -0.00021 0.00000 -0.00271 -0.00271 2.07903 A9 2.11702 0.00020 0.00000 0.00207 0.00206 2.11908 A10 2.11827 0.00006 0.00000 -0.00023 -0.00024 2.11803 A11 2.08398 0.00002 0.00000 0.00042 0.00042 2.08440 A12 2.08093 -0.00008 0.00000 -0.00018 -0.00018 2.08075 A13 2.07645 0.00004 0.00000 0.00036 0.00033 2.07678 A14 2.10101 -0.00000 0.00000 -0.00031 -0.00030 2.10071 A15 2.10572 -0.00004 0.00000 -0.00004 -0.00004 2.10568 A16 2.10289 -0.00012 0.00000 -0.00041 -0.00042 2.10247 A17 2.08466 0.00003 0.00000 -0.00013 -0.00013 2.08453 A18 2.09562 0.00009 0.00000 0.00053 0.00053 2.09616 A19 2.09514 0.00012 0.00000 0.00046 0.00048 2.09562 A20 2.10220 -0.00008 0.00000 0.00019 0.00018 2.10239 A21 2.08570 -0.00004 0.00000 -0.00066 -0.00067 2.08503 A22 1.90400 -0.00010 0.00000 -0.00306 -0.00306 1.90094 A23 1.93649 -0.00049 0.00000 0.00369 0.00369 1.94017 A24 1.92771 0.00065 0.00000 0.00003 0.00002 1.92773 A25 1.92381 0.00013 0.00000 -0.00088 -0.00087 1.92294 A26 1.90073 -0.00017 0.00000 -0.00244 -0.00244 1.89829 A27 1.87072 -0.00000 0.00000 0.00264 0.00263 1.87335 D1 -0.52360 0.00168 0.00000 0.00000 -0.00000 -0.52360 D2 2.61836 0.00132 0.00000 0.03053 0.03053 2.64889 D3 2.58711 0.00206 0.00000 0.04950 0.04954 2.63665 D4 -0.55412 0.00170 0.00000 0.08003 0.08007 -0.47404 D5 0.09459 0.00029 0.00000 0.04372 0.04369 0.13829 D6 2.21726 0.00007 0.00000 0.04297 0.04294 2.26020 D7 -1.99398 0.00016 0.00000 0.04861 0.04858 -1.94540 D8 -3.01576 -0.00011 0.00000 -0.00641 -0.00638 -3.02214 D9 -0.89309 -0.00033 0.00000 -0.00716 -0.00714 -0.90023 D10 1.17885 -0.00023 0.00000 -0.00152 -0.00149 1.17736 D11 -3.13645 -0.00020 0.00000 0.01298 0.01298 -3.12347 D12 0.01393 -0.00024 0.00000 0.01428 0.01427 0.02820 D13 0.00478 0.00015 0.00000 -0.01666 -0.01665 -0.01187 D14 -3.12802 0.00010 0.00000 -0.01537 -0.01536 3.13980 D15 -3.12417 0.00018 0.00000 -0.01626 -0.01624 -3.14041 D16 -0.00101 0.00028 0.00000 -0.01645 -0.01643 -0.01744 D17 0.01779 -0.00018 0.00000 0.01483 0.01481 0.03261 D18 3.14096 -0.00008 0.00000 0.01464 0.01462 -3.12760 D19 -0.01806 -0.00006 0.00000 0.00777 0.00778 -0.01028 D20 3.12510 -0.00003 0.00000 0.00524 0.00524 3.13034 D21 3.11456 -0.00002 0.00000 0.00643 0.00643 3.12099 D22 -0.02547 0.00001 0.00000 0.00389 0.00389 -0.02158 D23 0.00846 0.00000 0.00000 0.00310 0.00310 0.01156 D24 -3.13240 -0.00002 0.00000 -0.00217 -0.00217 -3.13457 D25 -3.13469 -0.00003 0.00000 0.00563 0.00563 -3.12906 D26 0.00763 -0.00005 0.00000 0.00036 0.00036 0.00799 D27 0.01452 -0.00004 0.00000 -0.00506 -0.00506 0.00946 D28 -3.13245 0.00000 0.00000 -0.00698 -0.00698 -3.13944 D29 -3.12780 -0.00002 0.00000 0.00023 0.00023 -3.12757 D30 0.00840 0.00002 0.00000 -0.00170 -0.00170 0.00671 D31 -0.02762 0.00013 0.00000 -0.00391 -0.00391 -0.03153 D32 3.13222 0.00003 0.00000 -0.00373 -0.00373 3.12849 D33 3.11939 0.00009 0.00000 -0.00197 -0.00197 3.11742 D34 -0.00395 -0.00001 0.00000 -0.00179 -0.00179 -0.00574 Item Value Threshold Converged? Maximum Force 0.001411 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.118794 0.001800 NO RMS Displacement 0.030709 0.001200 NO Predicted change in Energy=-1.449337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.783259 1.629125 2.161503 2 6 0 -0.269488 0.551779 1.942481 3 6 0 1.124849 0.266312 2.422846 4 6 0 2.014358 1.340275 2.523237 5 6 0 3.313144 1.111369 2.941475 6 6 0 3.750796 -0.164671 3.276506 7 6 0 2.863357 -1.230101 3.173714 8 6 0 1.561905 -1.023061 2.731683 9 1 0 0.888305 -1.865877 2.646180 10 1 0 3.196228 -2.227251 3.434883 11 1 0 4.768005 -0.324362 3.607806 12 35 0 4.537526 2.582298 3.060962 13 1 0 1.667526 2.335277 2.280408 14 6 0 -1.018715 -0.539164 1.206293 15 1 0 -1.952969 -0.130892 0.826531 16 1 0 -0.422070 -0.941992 0.384778 17 1 0 -1.246093 -1.369065 1.881401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213510 0.000000 3 C 2.359330 1.502138 0.000000 4 C 2.835657 2.484946 1.398106 0.000000 5 C 4.202017 3.761167 2.402442 1.383533 0.000000 6 C 5.001859 4.295999 2.794652 2.418159 1.389987 7 C 4.743159 3.808642 2.413600 2.784018 2.395563 8 C 3.585944 2.541055 1.396023 2.415268 2.768869 9 H 3.904367 2.771415 2.156864 3.400371 3.851108 10 H 5.685899 4.686305 3.395981 3.867190 3.376907 11 H 6.060069 5.377478 3.876288 3.395567 2.149870 12 Br 5.479810 5.336796 4.173409 2.863240 1.917557 13 H 2.553260 2.654634 2.143689 1.081336 2.154767 14 C 2.381039 1.514421 2.593002 3.803441 4.949759 15 H 2.499607 2.132017 3.489837 4.558819 5.809315 16 H 3.146086 2.163579 2.829608 3.964585 4.970393 17 H 3.046608 2.155721 2.930698 4.287542 5.297447 6 7 8 9 10 6 C 0.000000 7 C 1.390415 0.000000 8 C 2.413484 1.389976 0.000000 9 H 3.388992 2.140872 1.082306 0.000000 10 H 2.141697 1.083199 2.148389 2.465593 0.000000 11 H 1.081654 2.153249 3.396299 4.284048 2.474141 12 Br 2.865527 4.165326 4.686294 5.768459 5.007061 13 H 3.403229 3.865221 3.390168 4.288434 4.948374 14 C 5.212894 4.406657 3.036540 2.733161 5.057864 15 H 6.207774 5.469418 4.096329 3.793961 6.141047 16 H 5.136062 4.319167 3.074198 2.772108 4.903785 17 H 5.325954 4.310101 2.954243 2.321070 4.783723 11 12 13 14 15 11 H 0.000000 12 Br 2.966619 0.000000 13 H 4.295188 2.984491 0.000000 14 C 6.268934 6.637405 4.078238 0.000000 15 H 7.276292 7.381098 4.615597 1.087997 0.000000 16 H 6.140542 6.646817 4.324386 1.092311 1.787926 17 H 6.343600 7.103160 4.729750 1.093712 1.773555 16 17 16 H 0.000000 17 H 1.761047 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0163068 0.4677190 0.3863310 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6629176324 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.91D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.039367 0.028259 -0.024694 Rot= 0.999991 -0.002390 0.003534 -0.000215 Ang= -0.49 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 Symmetry not 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) = -2958.54791813 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001210430 0.001202905 -0.002910393 2 6 -0.002231893 -0.001288969 0.005230363 3 6 0.001638666 -0.000385428 -0.004956410 4 6 -0.000919782 0.000459997 0.002624376 5 6 -0.000057482 -0.000033875 -0.000016230 6 6 0.000033118 -0.000006056 -0.000022975 7 6 0.000084752 0.000029426 -0.000021747 8 6 0.000099044 -0.000045327 0.000074190 9 1 0.000015739 0.000049023 -0.000007966 10 1 -0.000012020 -0.000007964 -0.000003774 11 1 -0.000015459 -0.000013597 0.000010706 12 35 0.000007673 -0.000016327 0.000011635 13 1 0.000004766 -0.000006114 0.000007565 14 6 0.000009306 0.000092101 -0.000034784 15 1 0.000025402 0.000001999 -0.000022335 16 1 0.000016750 -0.000046229 -0.000022156 17 1 0.000090990 0.000014436 0.000059935 ------------------------------------------------------------------- Cartesian Forces: Max 0.005230363 RMS 0.001258609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818410 RMS 0.000492115 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.41D-04 DEPred=-1.45D-04 R= 9.74D-01 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 9.2871D-01 4.0531D-01 Trust test= 9.74D-01 RLast= 1.35D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01321 0.01697 0.01793 0.02003 Eigenvalues --- 0.02274 0.02332 0.02548 0.02624 0.02878 Eigenvalues --- 0.02913 0.05600 0.05776 0.11773 0.12320 Eigenvalues --- 0.12769 0.13349 0.13727 0.14420 0.14740 Eigenvalues --- 0.16072 0.16984 0.19709 0.20623 0.21168 Eigenvalues --- 0.22120 0.22945 0.23144 0.29295 0.30138 Eigenvalues --- 0.32467 0.33674 0.34738 0.35380 0.35694 Eigenvalues --- 0.35761 0.36006 0.36452 0.42544 0.43119 Eigenvalues --- 0.46083 0.47081 0.48777 0.879751000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.90161729D-06 EMin= 8.07275669D-04 Quartic linear search produced a step of -0.00610. Iteration 1 RMS(Cart)= 0.00150528 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Iteration 1 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29320 0.00003 -0.00000 -0.00004 -0.00004 2.29316 R2 2.83863 0.00008 0.00001 0.00027 0.00028 2.83891 R3 2.86184 -0.00011 -0.00001 -0.00028 -0.00029 2.86155 R4 2.64204 -0.00006 -0.00000 0.00001 0.00001 2.64205 R5 2.63810 0.00006 -0.00000 0.00007 0.00007 2.63817 R6 2.61450 0.00001 0.00001 -0.00001 -0.00001 2.61449 R7 2.04343 -0.00001 0.00000 -0.00002 -0.00002 2.04341 R8 2.62669 0.00000 -0.00000 0.00002 0.00002 2.62671 R9 3.62366 -0.00001 0.00000 -0.00003 -0.00003 3.62363 R10 2.62750 -0.00006 0.00000 -0.00010 -0.00010 2.62740 R11 2.04403 -0.00001 -0.00000 -0.00002 -0.00002 2.04401 R12 2.62667 0.00002 -0.00000 0.00003 0.00003 2.62671 R13 2.04695 0.00000 0.00000 0.00000 0.00000 2.04695 R14 2.04526 -0.00005 0.00000 -0.00007 -0.00007 2.04519 R15 2.05602 -0.00001 0.00000 -0.00006 -0.00006 2.05596 R16 2.06417 0.00004 0.00000 0.00012 0.00012 2.06429 R17 2.06682 0.00001 -0.00000 0.00008 0.00008 2.06690 A1 2.09901 0.00013 0.00000 0.00067 0.00067 2.09968 A2 2.11510 0.00012 0.00002 0.00047 0.00050 2.11559 A3 2.06892 -0.00022 -0.00003 -0.00113 -0.00116 2.06777 A4 2.05731 -0.00019 -0.00001 -0.00128 -0.00128 2.05603 A5 2.13752 0.00023 0.00000 0.00137 0.00137 2.13889 A6 2.08794 -0.00002 0.00001 -0.00016 -0.00015 2.08779 A7 2.08503 -0.00002 -0.00000 0.00001 0.00001 2.08504 A8 2.07903 0.00002 0.00002 -0.00001 0.00001 2.07904 A9 2.11908 0.00001 -0.00001 -0.00001 -0.00002 2.11906 A10 2.11803 0.00005 0.00000 0.00010 0.00010 2.11813 A11 2.08440 0.00001 -0.00000 0.00013 0.00013 2.08453 A12 2.08075 -0.00006 0.00000 -0.00023 -0.00023 2.08053 A13 2.07678 -0.00002 -0.00000 -0.00005 -0.00006 2.07673 A14 2.10071 0.00003 0.00000 0.00025 0.00026 2.10097 A15 2.10568 -0.00001 0.00000 -0.00020 -0.00020 2.10548 A16 2.10247 -0.00001 0.00000 -0.00004 -0.00004 2.10244 A17 2.08453 0.00002 0.00000 0.00010 0.00010 2.08464 A18 2.09616 -0.00001 -0.00000 -0.00006 -0.00007 2.09609 A19 2.09562 0.00003 -0.00000 0.00015 0.00015 2.09577 A20 2.10239 -0.00003 -0.00000 -0.00028 -0.00029 2.10210 A21 2.08503 0.00001 0.00000 0.00014 0.00015 2.08518 A22 1.90094 0.00004 0.00002 0.00050 0.00052 1.90146 A23 1.94017 0.00004 -0.00002 0.00017 0.00015 1.94032 A24 1.92773 -0.00015 -0.00000 -0.00102 -0.00102 1.92671 A25 1.92294 -0.00001 0.00001 0.00007 0.00007 1.92301 A26 1.89829 0.00008 0.00001 0.00054 0.00055 1.89884 A27 1.87335 0.00001 -0.00002 -0.00027 -0.00028 1.87307 D1 -0.52360 0.00282 0.00000 0.00000 0.00000 -0.52360 D2 2.64889 0.00183 -0.00019 0.00245 0.00227 2.65116 D3 2.63665 0.00149 -0.00030 -0.00050 -0.00081 2.63584 D4 -0.47404 0.00050 -0.00049 0.00195 0.00146 -0.47258 D5 0.13829 -0.00068 -0.00027 -0.00127 -0.00154 0.13675 D6 2.26020 -0.00064 -0.00026 -0.00074 -0.00100 2.25920 D7 -1.94540 -0.00070 -0.00030 -0.00163 -0.00192 -1.94732 D8 -3.02214 0.00067 0.00004 -0.00076 -0.00072 -3.02286 D9 -0.90023 0.00070 0.00004 -0.00023 -0.00019 -0.90042 D10 1.17736 0.00064 0.00001 -0.00111 -0.00111 1.17625 D11 -3.12347 -0.00049 -0.00008 0.00249 0.00241 -3.12106 D12 0.02820 -0.00056 -0.00009 0.00236 0.00227 0.03048 D13 -0.01187 0.00048 0.00010 0.00014 0.00024 -0.01163 D14 3.13980 0.00041 0.00009 0.00001 0.00010 3.13991 D15 -3.14041 0.00051 0.00010 -0.00313 -0.00303 3.13974 D16 -0.01744 0.00060 0.00010 -0.00243 -0.00233 -0.01976 D17 0.03261 -0.00049 -0.00009 -0.00062 -0.00071 0.03190 D18 -3.12760 -0.00041 -0.00009 0.00009 -0.00000 -3.12760 D19 -0.01028 -0.00018 -0.00005 0.00044 0.00039 -0.00989 D20 3.13034 -0.00012 -0.00003 0.00033 0.00030 3.13064 D21 3.12099 -0.00011 -0.00004 0.00057 0.00053 3.12152 D22 -0.02158 -0.00005 -0.00002 0.00047 0.00044 -0.02113 D23 0.01156 -0.00011 -0.00002 -0.00053 -0.00054 0.01101 D24 -3.13457 0.00003 0.00001 -0.00015 -0.00013 -3.13471 D25 -3.12906 -0.00016 -0.00003 -0.00042 -0.00046 -3.12952 D26 0.00799 -0.00003 -0.00000 -0.00004 -0.00005 0.00795 D27 0.00946 0.00009 0.00003 0.00004 0.00007 0.00953 D28 -3.13944 0.00016 0.00004 0.00022 0.00026 -3.13918 D29 -3.12757 -0.00004 -0.00000 -0.00035 -0.00035 -3.12792 D30 0.00671 0.00003 0.00001 -0.00016 -0.00015 0.00656 D31 -0.03153 0.00021 0.00002 0.00053 0.00055 -0.03098 D32 3.12849 0.00013 0.00002 -0.00016 -0.00014 3.12835 D33 3.11742 0.00014 0.00001 0.00035 0.00036 3.11778 D34 -0.00574 0.00005 0.00001 -0.00035 -0.00034 -0.00608 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004416 0.001800 NO RMS Displacement 0.001506 0.001200 NO Predicted change in Energy=-9.691316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.783129 1.630650 2.159523 2 6 0 -0.269840 0.552687 1.942535 3 6 0 1.123759 0.265898 2.424716 4 6 0 2.013258 1.339943 2.524374 5 6 0 3.312482 1.111127 2.941288 6 6 0 3.750873 -0.164936 3.275301 7 6 0 2.863476 -1.230422 3.173449 8 6 0 1.561377 -1.023392 2.733270 9 1 0 0.887697 -1.866148 2.648280 10 1 0 3.196693 -2.227612 3.434028 11 1 0 4.768420 -0.324736 3.605469 12 35 0 4.536840 2.582097 3.060310 13 1 0 1.666131 2.334918 2.281910 14 6 0 -1.017837 -0.538644 1.205983 15 1 0 -1.951920 -0.131328 0.824860 16 1 0 -0.420045 -0.942050 0.385500 17 1 0 -1.244832 -1.368051 1.881893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213488 0.000000 3 C 2.359893 1.502287 0.000000 4 C 2.835032 2.484119 1.398111 0.000000 5 C 4.201796 3.760637 2.402450 1.383530 0.000000 6 C 5.002626 4.296206 2.794789 2.418235 1.389996 7 C 4.744630 3.809502 2.413750 2.784052 2.395487 8 C 3.587455 2.542173 1.396059 2.415199 2.768720 9 H 3.906166 2.772856 2.156692 3.400185 3.850922 10 H 5.687665 4.687374 3.396080 3.867226 3.376889 11 H 6.060858 5.377666 3.876414 3.395710 2.150023 12 Br 5.478936 5.335926 4.173474 2.863327 1.917543 13 H 2.551440 2.653207 2.143690 1.081324 2.154742 14 C 2.381210 1.514269 2.592109 3.801944 4.948200 15 H 2.500393 2.132244 3.489574 4.558028 5.808346 16 H 3.146072 2.163598 2.828580 3.962731 4.967830 17 H 3.046712 2.154884 2.928254 4.284993 5.295069 6 7 8 9 10 6 C 0.000000 7 C 1.390362 0.000000 8 C 2.413428 1.389993 0.000000 9 H 3.388961 2.140947 1.082269 0.000000 10 H 2.141715 1.083200 2.148364 2.465668 0.000000 11 H 1.081642 2.153072 3.396171 4.283944 2.473996 12 Br 2.865337 4.165123 4.686137 5.768266 5.006891 13 H 3.403271 3.865247 3.390124 4.288256 4.948402 14 C 5.211749 4.406140 3.036434 2.733778 5.057575 15 H 6.207063 5.469179 4.096469 3.794454 6.140878 16 H 5.133362 4.317097 3.073218 2.772060 4.901733 17 H 5.324110 4.308742 2.952701 2.320157 4.782794 11 12 13 14 15 11 H 0.000000 12 Br 2.966564 0.000000 13 H 4.295320 2.984623 0.000000 14 C 6.267700 6.635660 4.076599 0.000000 15 H 7.275449 7.379967 4.614721 1.087967 0.000000 16 H 6.137544 6.644164 4.322848 1.092375 1.788001 17 H 6.341800 7.100709 4.727124 1.093754 1.773915 16 17 16 H 0.000000 17 H 1.760950 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0150183 0.4679151 0.3864114 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.6862554974 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.91D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000630 -0.000647 -0.000230 Rot= 1.000000 0.000109 0.000024 0.000046 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) = -2958.54791914 A.U. after 9 cycles NFock= 9 Conv=0.87D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001259160 0.001149922 -0.002873011 2 6 -0.002175217 -0.001459800 0.005185676 3 6 0.001716545 -0.000136691 -0.004981243 4 6 -0.000829835 0.000439322 0.002674264 5 6 -0.000003646 -0.000040907 0.000004765 6 6 0.000012908 0.000006183 0.000004090 7 6 -0.000003912 0.000020978 -0.000006931 8 6 -0.000000649 -0.000020639 -0.000001411 9 1 0.000017664 0.000005767 0.000002626 10 1 -0.000009945 -0.000004811 -0.000005264 11 1 -0.000000654 0.000012598 -0.000001070 12 35 0.000007756 0.000005198 0.000003023 13 1 0.000002510 -0.000003746 -0.000002928 14 6 -0.000022501 0.000027172 -0.000005956 15 1 0.000002174 -0.000004216 -0.000011331 16 1 0.000001647 -0.000003397 0.000006411 17 1 0.000025995 0.000007066 0.000008291 ------------------------------------------------------------------- Cartesian Forces: Max 0.005185676 RMS 0.001258174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002820017 RMS 0.000489098 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.02D-06 DEPred=-9.69D-07 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 7.27D-03 DXNew= 9.2871D-01 2.1806D-02 Trust test= 1.05D+00 RLast= 7.27D-03 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00081 0.01312 0.01696 0.01806 0.02004 Eigenvalues --- 0.02282 0.02338 0.02544 0.02624 0.02874 Eigenvalues --- 0.02910 0.05417 0.05773 0.11816 0.12359 Eigenvalues --- 0.12778 0.13349 0.13395 0.14050 0.14625 Eigenvalues --- 0.16381 0.17350 0.19696 0.20956 0.21170 Eigenvalues --- 0.22179 0.22496 0.23024 0.29432 0.29950 Eigenvalues --- 0.32421 0.33675 0.34743 0.35384 0.35696 Eigenvalues --- 0.35762 0.36007 0.36383 0.42558 0.43110 Eigenvalues --- 0.45920 0.47316 0.48760 0.881451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.52674490D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04247 -0.04247 Iteration 1 RMS(Cart)= 0.00019697 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29316 -0.00002 -0.00000 -0.00003 -0.00004 2.29312 R2 2.83891 0.00005 0.00001 0.00019 0.00020 2.83911 R3 2.86155 -0.00002 -0.00001 -0.00011 -0.00012 2.86144 R4 2.64205 -0.00000 0.00000 -0.00001 -0.00001 2.64204 R5 2.63817 0.00001 0.00000 0.00004 0.00004 2.63821 R6 2.61449 0.00001 -0.00000 0.00002 0.00002 2.61451 R7 2.04341 -0.00000 -0.00000 -0.00001 -0.00001 2.04340 R8 2.62671 -0.00002 0.00000 -0.00006 -0.00006 2.62665 R9 3.62363 0.00001 -0.00000 0.00007 0.00006 3.62370 R10 2.62740 0.00000 -0.00000 0.00000 -0.00000 2.62740 R11 2.04401 -0.00000 -0.00000 -0.00001 -0.00001 2.04399 R12 2.62671 -0.00001 0.00000 -0.00002 -0.00002 2.62669 R13 2.04695 -0.00000 0.00000 0.00000 0.00000 2.04695 R14 2.04519 -0.00002 -0.00000 -0.00004 -0.00004 2.04515 R15 2.05596 0.00000 -0.00000 -0.00001 -0.00001 2.05594 R16 2.06429 -0.00000 0.00001 -0.00001 -0.00000 2.06429 R17 2.06690 -0.00001 0.00000 0.00000 0.00001 2.06690 A1 2.09968 -0.00003 0.00003 -0.00012 -0.00009 2.09960 A2 2.11559 0.00005 0.00002 0.00013 0.00015 2.11574 A3 2.06777 0.00000 -0.00005 -0.00001 -0.00006 2.06771 A4 2.05603 0.00002 -0.00005 0.00013 0.00007 2.05610 A5 2.13889 0.00000 0.00006 -0.00005 0.00001 2.13890 A6 2.08779 0.00001 -0.00001 -0.00008 -0.00009 2.08771 A7 2.08504 -0.00001 0.00000 0.00002 0.00002 2.08506 A8 2.07904 0.00001 0.00000 0.00000 0.00001 2.07905 A9 2.11906 0.00000 -0.00000 -0.00002 -0.00002 2.11904 A10 2.11813 0.00001 0.00000 0.00007 0.00007 2.11820 A11 2.08453 -0.00000 0.00001 -0.00003 -0.00002 2.08450 A12 2.08053 -0.00001 -0.00001 -0.00004 -0.00005 2.08048 A13 2.07673 -0.00001 -0.00000 -0.00008 -0.00009 2.07664 A14 2.10097 -0.00001 0.00001 -0.00003 -0.00002 2.10095 A15 2.10548 0.00002 -0.00001 0.00011 0.00011 2.10559 A16 2.10244 0.00001 -0.00000 0.00005 0.00004 2.10248 A17 2.08464 0.00001 0.00000 0.00007 0.00008 2.08471 A18 2.09609 -0.00002 -0.00000 -0.00012 -0.00012 2.09597 A19 2.09577 -0.00001 0.00001 0.00003 0.00004 2.09581 A20 2.10210 0.00002 -0.00001 0.00009 0.00007 2.10218 A21 2.08518 -0.00001 0.00001 -0.00012 -0.00011 2.08507 A22 1.90146 0.00002 0.00002 0.00022 0.00024 1.90171 A23 1.94032 -0.00000 0.00001 -0.00002 -0.00001 1.94031 A24 1.92671 -0.00004 -0.00004 -0.00028 -0.00032 1.92638 A25 1.92301 -0.00000 0.00000 0.00005 0.00006 1.92307 A26 1.89884 0.00002 0.00002 0.00014 0.00017 1.89901 A27 1.87307 0.00000 -0.00001 -0.00012 -0.00013 1.87294 D1 -0.52360 0.00282 0.00000 0.00000 0.00000 -0.52360 D2 2.65116 0.00180 0.00010 0.00011 0.00021 2.65137 D3 2.63584 0.00151 -0.00003 0.00010 0.00006 2.63591 D4 -0.47258 0.00049 0.00006 0.00021 0.00027 -0.47231 D5 0.13675 -0.00066 -0.00007 0.00017 0.00011 0.13686 D6 2.25920 -0.00065 -0.00004 0.00037 0.00033 2.25953 D7 -1.94732 -0.00067 -0.00008 0.00003 -0.00005 -1.94737 D8 -3.02286 0.00066 -0.00003 0.00007 0.00004 -3.02282 D9 -0.90042 0.00067 -0.00001 0.00028 0.00027 -0.90015 D10 1.17625 0.00065 -0.00005 -0.00007 -0.00012 1.17613 D11 -3.12106 -0.00052 0.00010 -0.00001 0.00009 -3.12096 D12 0.03048 -0.00059 0.00010 -0.00011 -0.00001 0.03046 D13 -0.01163 0.00047 0.00001 -0.00011 -0.00010 -0.01173 D14 3.13991 0.00040 0.00000 -0.00022 -0.00021 3.13970 D15 3.13974 0.00056 -0.00013 -0.00003 -0.00016 3.13958 D16 -0.01976 0.00062 -0.00010 -0.00005 -0.00015 -0.01991 D17 0.03190 -0.00048 -0.00003 0.00008 0.00005 0.03194 D18 -3.12760 -0.00042 -0.00000 0.00006 0.00006 -3.12755 D19 -0.00989 -0.00019 0.00002 0.00005 0.00007 -0.00982 D20 3.13064 -0.00013 0.00001 0.00001 0.00002 3.13066 D21 3.12152 -0.00012 0.00002 0.00016 0.00018 3.12171 D22 -0.02113 -0.00006 0.00002 0.00011 0.00013 -0.02100 D23 0.01101 -0.00010 -0.00002 0.00004 0.00002 0.01103 D24 -3.13471 0.00003 -0.00001 -0.00001 -0.00002 -3.13472 D25 -3.12952 -0.00016 -0.00002 0.00009 0.00007 -3.12945 D26 0.00795 -0.00003 -0.00000 0.00003 0.00003 0.00798 D27 0.00953 0.00009 0.00000 -0.00008 -0.00008 0.00945 D28 -3.13918 0.00016 0.00001 -0.00007 -0.00006 -3.13923 D29 -3.12792 -0.00003 -0.00001 -0.00003 -0.00004 -3.12796 D30 0.00656 0.00003 -0.00001 -0.00001 -0.00002 0.00654 D31 -0.03098 0.00019 0.00002 0.00002 0.00004 -0.03094 D32 3.12835 0.00014 -0.00001 0.00003 0.00003 3.12838 D33 3.11778 0.00013 0.00002 0.00001 0.00002 3.11780 D34 -0.00608 0.00007 -0.00001 0.00002 0.00001 -0.00607 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000686 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-4.585060D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2135 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3981 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3961 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3835 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0813 -DE/DX = 0.0 ! ! R8 R(5,6) 1.39 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9175 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3904 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0816 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0823 -DE/DX = 0.0 ! ! R15 R(14,15) 1.088 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0924 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0938 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.303 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.2146 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.4743 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8016 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.5496 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.6218 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4639 -DE/DX = 0.0 ! ! A8 A(3,4,13) 119.1203 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.4132 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.36 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4347 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.2053 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9877 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3765 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6353 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4607 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4408 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0972 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.0787 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4416 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.4719 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.9458 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.1721 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.3922 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.1805 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.7958 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.3192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -30.0001 -DE/DX = 0.0028 ! ! D2 D(1,2,3,8) 151.9004 -DE/DX = 0.0018 ! ! D3 D(14,2,3,4) 151.0226 -DE/DX = 0.0015 ! ! D4 D(14,2,3,8) -27.0769 -DE/DX = 0.0005 ! ! D5 D(1,2,14,15) 7.8352 -DE/DX = -0.0007 ! ! D6 D(1,2,14,16) 129.4424 -DE/DX = -0.0006 ! ! D7 D(1,2,14,17) -111.5733 -DE/DX = -0.0007 ! ! D8 D(3,2,14,15) -173.1973 -DE/DX = 0.0007 ! ! D9 D(3,2,14,16) -51.5901 -DE/DX = 0.0007 ! ! D10 D(3,2,14,17) 67.3942 -DE/DX = 0.0006 ! ! D11 D(2,3,4,5) -178.8234 -DE/DX = -0.0005 ! ! D12 D(2,3,4,13) 1.7462 -DE/DX = -0.0006 ! ! D13 D(8,3,4,5) -0.6662 -DE/DX = 0.0005 ! ! D14 D(8,3,4,13) 179.9034 -DE/DX = 0.0004 ! ! D15 D(2,3,8,7) 179.8938 -DE/DX = 0.0006 ! ! D16 D(2,3,8,9) -1.1324 -DE/DX = 0.0006 ! ! D17 D(4,3,8,7) 1.8276 -DE/DX = -0.0005 ! ! D18 D(4,3,8,9) -179.1986 -DE/DX = -0.0004 ! ! D19 D(3,4,5,6) -0.5667 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.3723 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 178.8502 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.2108 -DE/DX = -0.0001 ! ! D23 D(4,5,6,7) 0.6311 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.6055 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.3081 -DE/DX = -0.0002 ! ! D26 D(12,5,6,11) 0.4553 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.5461 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.8616 -DE/DX = 0.0002 ! ! D29 D(11,6,7,8) -179.2167 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.3756 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.775 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.2412 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.6354 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.3484 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01384160 RMS(Int)= 0.00898147 Iteration 2 RMS(Cart)= 0.00021007 RMS(Int)= 0.00898035 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00898035 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00898035 Iteration 1 RMS(Cart)= 0.00792785 RMS(Int)= 0.00515108 Iteration 2 RMS(Cart)= 0.00454430 RMS(Int)= 0.00574644 Iteration 3 RMS(Cart)= 0.00260533 RMS(Int)= 0.00652692 Iteration 4 RMS(Cart)= 0.00149389 RMS(Int)= 0.00707266 Iteration 5 RMS(Cart)= 0.00085667 RMS(Int)= 0.00741035 Iteration 6 RMS(Cart)= 0.00049128 RMS(Int)= 0.00761098 Iteration 7 RMS(Cart)= 0.00028175 RMS(Int)= 0.00772813 Iteration 8 RMS(Cart)= 0.00016159 RMS(Int)= 0.00779598 Iteration 9 RMS(Cart)= 0.00009267 RMS(Int)= 0.00783510 Iteration 10 RMS(Cart)= 0.00005315 RMS(Int)= 0.00785760 Iteration 11 RMS(Cart)= 0.00003048 RMS(Int)= 0.00787053 Iteration 12 RMS(Cart)= 0.00001748 RMS(Int)= 0.00787795 Iteration 13 RMS(Cart)= 0.00001003 RMS(Int)= 0.00788221 Iteration 14 RMS(Cart)= 0.00000575 RMS(Int)= 0.00788465 Iteration 15 RMS(Cart)= 0.00000330 RMS(Int)= 0.00788605 Iteration 16 RMS(Cart)= 0.00000189 RMS(Int)= 0.00788686 Iteration 17 RMS(Cart)= 0.00000108 RMS(Int)= 0.00788732 Iteration 18 RMS(Cart)= 0.00000062 RMS(Int)= 0.00788758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.746834 1.655708 2.087989 2 6 0 -0.264262 0.553261 1.930838 3 6 0 1.133914 0.263972 2.398405 4 6 0 2.014359 1.342222 2.528424 5 6 0 3.310677 1.114445 2.954959 6 6 0 3.752320 -0.163664 3.276738 7 6 0 2.870024 -1.231544 3.156744 8 6 0 1.571128 -1.025445 2.706858 9 1 0 0.900267 -1.869411 2.612343 10 1 0 3.204004 -2.229599 3.413008 11 1 0 4.767146 -0.322469 3.615637 12 35 0 4.525374 2.590329 3.108233 13 1 0 1.663389 2.338971 2.299118 14 6 0 -1.032444 -0.546411 1.228280 15 1 0 -1.957028 -0.133189 0.830685 16 1 0 -0.440715 -0.989045 0.423685 17 1 0 -1.277914 -1.348130 1.930743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213657 0.000000 3 C 2.360191 1.502399 0.000000 4 C 2.813617 2.484287 1.398110 0.000000 5 C 4.184257 3.760843 2.402364 1.383567 0.000000 6 C 4.996561 4.296319 2.794708 2.418300 1.390018 7 C 4.749750 3.809478 2.413654 2.784102 2.395528 8 C 3.597851 2.542278 1.396028 2.415396 2.768883 9 H 3.926112 2.773070 2.156777 3.400417 3.851086 10 H 5.697404 4.687217 3.395967 3.867254 3.376954 11 H 6.053996 5.377780 3.876331 3.395742 2.150004 12 Br 5.450742 5.336340 4.173463 2.863415 1.917607 13 H 2.514080 2.653343 2.143786 1.081327 2.154797 14 C 2.381176 1.514255 2.592107 3.813176 4.960097 15 H 2.499107 2.132371 3.488467 4.564106 5.815311 16 H 3.139799 2.163644 2.819402 3.986492 4.990487 17 H 3.054475 2.154711 2.938452 4.293516 5.307397 6 7 8 9 10 6 C 0.000000 7 C 1.390400 0.000000 8 C 2.413509 1.389966 0.000000 9 H 3.388983 2.140839 1.082251 0.000000 10 H 2.141801 1.083203 2.148236 2.465361 0.000000 11 H 1.081639 2.153154 3.396260 4.283968 2.474190 12 Br 2.865394 4.165243 4.686416 5.768587 5.007057 13 H 3.403315 3.865238 3.390288 4.288466 4.948341 14 C 5.218873 4.406545 3.032203 2.720539 5.055062 15 H 6.211341 5.469677 4.094390 3.788523 6.139998 16 H 5.138356 4.299931 3.043306 2.713577 4.874320 17 H 5.340217 4.326900 2.970442 2.341108 4.802259 11 12 13 14 15 11 H 0.000000 12 Br 2.966531 0.000000 13 H 4.295322 2.984763 0.000000 14 C 6.275736 6.653022 4.091410 0.000000 15 H 7.280542 7.390961 4.623341 1.087975 0.000000 16 H 6.144485 6.684367 4.361214 1.092448 1.788112 17 H 6.358742 7.111688 4.730928 1.093830 1.774093 16 17 16 H 0.000000 17 H 1.760985 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0203664 0.4687460 0.3858935 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8053838416 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.88D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.049735 0.026924 -0.035169 Rot= 0.999985 -0.002622 0.004679 -0.000853 Ang= -0.62 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) = -2958.54841300 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000139995 0.000013094 -0.000722718 2 6 0.000803148 0.000762982 -0.001394088 3 6 -0.000172160 -0.000011118 -0.000320254 4 6 0.000037550 0.000263361 0.001608791 5 6 -0.000269081 0.000072590 -0.000196840 6 6 -0.000099891 -0.000125327 0.000187872 7 6 0.000158587 -0.000114406 -0.000108963 8 6 0.000283450 -0.000051792 -0.000633406 9 1 0.000013539 -0.000000481 -0.000083774 10 1 0.000031664 0.000000339 -0.000032689 11 1 0.000015497 -0.000014795 -0.000025519 12 35 0.000012923 -0.000012817 0.000034451 13 1 -0.000106741 -0.000139358 -0.000105281 14 6 -0.000809411 -0.000681656 0.001813078 15 1 0.000059293 0.000010939 0.000045871 16 1 0.000076373 0.000280317 0.000108513 17 1 -0.000174733 -0.000251875 -0.000175045 ------------------------------------------------------------------- Cartesian Forces: Max 0.001813078 RMS 0.000483111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790223 RMS 0.000357628 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00081 0.01312 0.01696 0.01805 0.02003 Eigenvalues --- 0.02282 0.02338 0.02544 0.02624 0.02872 Eigenvalues --- 0.02911 0.05417 0.05772 0.11818 0.12361 Eigenvalues --- 0.12779 0.13346 0.13397 0.14051 0.14625 Eigenvalues --- 0.16381 0.17338 0.19698 0.20959 0.21165 Eigenvalues --- 0.22185 0.22489 0.23016 0.29419 0.29952 Eigenvalues --- 0.32428 0.33675 0.34741 0.35381 0.35696 Eigenvalues --- 0.35761 0.36007 0.36383 0.42562 0.43111 Eigenvalues --- 0.45919 0.47316 0.48760 0.881451000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.65772357D-04 EMin= 8.06927383D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02681992 RMS(Int)= 0.00039624 Iteration 2 RMS(Cart)= 0.00068822 RMS(Int)= 0.00006872 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00006872 Iteration 1 RMS(Cart)= 0.00000456 RMS(Int)= 0.00000296 Iteration 2 RMS(Cart)= 0.00000261 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000376 Iteration 4 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000407 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29348 -0.00014 0.00000 0.00027 0.00027 2.29375 R2 2.83912 0.00004 0.00000 -0.00043 -0.00043 2.83869 R3 2.86153 0.00007 0.00000 0.00038 0.00038 2.86191 R4 2.64204 0.00003 0.00000 0.00065 0.00067 2.64271 R5 2.63811 0.00011 0.00000 0.00043 0.00044 2.63855 R6 2.61456 -0.00019 0.00000 -0.00092 -0.00092 2.61364 R7 2.04341 -0.00007 0.00000 -0.00012 -0.00012 2.04330 R8 2.62675 0.00014 0.00000 0.00048 0.00046 2.62722 R9 3.62375 0.00000 0.00000 0.00004 0.00004 3.62379 R10 2.62748 -0.00012 0.00000 -0.00030 -0.00032 2.62716 R11 2.04400 0.00001 0.00000 0.00004 0.00004 2.04404 R12 2.62666 0.00003 0.00000 0.00012 0.00012 2.62677 R13 2.04696 0.00000 0.00000 -0.00002 -0.00002 2.04694 R14 2.04516 -0.00000 0.00000 -0.00023 -0.00023 2.04493 R15 2.05597 -0.00006 0.00000 -0.00014 -0.00014 2.05583 R16 2.06443 -0.00015 0.00000 -0.00025 -0.00025 2.06418 R17 2.06704 0.00011 0.00000 -0.00010 -0.00010 2.06694 A1 2.09977 0.00019 0.00000 0.00065 0.00033 2.10009 A2 2.11535 -0.00023 0.00000 -0.00241 -0.00273 2.11262 A3 2.06766 0.00005 0.00000 0.00303 0.00271 2.07036 A4 2.05612 0.00025 0.00000 0.00027 0.00012 2.05624 A5 2.13894 -0.00015 0.00000 0.00074 0.00059 2.13953 A6 2.08812 -0.00010 0.00000 -0.00089 -0.00099 2.08713 A7 2.08487 0.00001 0.00000 0.00051 0.00053 2.08540 A8 2.07920 -0.00018 0.00000 -0.00234 -0.00235 2.07685 A9 2.11909 0.00017 0.00000 0.00182 0.00181 2.12091 A10 2.11815 0.00006 0.00000 0.00002 0.00001 2.11816 A11 2.08453 0.00002 0.00000 0.00047 0.00047 2.08500 A12 2.08050 -0.00008 0.00000 -0.00049 -0.00049 2.08002 A13 2.07671 0.00002 0.00000 0.00016 0.00014 2.07686 A14 2.10091 -0.00000 0.00000 -0.00012 -0.00012 2.10079 A15 2.10557 -0.00002 0.00000 -0.00004 -0.00003 2.10554 A16 2.10254 -0.00011 0.00000 -0.00036 -0.00037 2.10217 A17 2.08472 0.00003 0.00000 0.00008 0.00008 2.08480 A18 2.09592 0.00007 0.00000 0.00028 0.00028 2.09619 A19 2.09570 0.00012 0.00000 0.00059 0.00061 2.09631 A20 2.10231 -0.00007 0.00000 0.00007 0.00005 2.10237 A21 2.08507 -0.00004 0.00000 -0.00064 -0.00065 2.08441 A22 1.90164 -0.00009 0.00000 -0.00189 -0.00189 1.89975 A23 1.94032 -0.00047 0.00000 0.00226 0.00226 1.94259 A24 1.92641 0.00062 0.00000 0.00001 0.00000 1.92641 A25 1.92308 0.00011 0.00000 -0.00150 -0.00150 1.92159 A26 1.89902 -0.00014 0.00000 -0.00046 -0.00046 1.89855 A27 1.87294 -0.00001 0.00000 0.00158 0.00157 1.87452 D1 -0.41888 0.00120 0.00000 0.00000 -0.00000 -0.41888 D2 2.71800 0.00099 0.00000 0.03037 0.03038 2.74837 D3 2.69206 0.00179 0.00000 0.04647 0.04651 2.73857 D4 -0.45424 0.00158 0.00000 0.07685 0.07689 -0.37736 D5 0.11235 0.00039 0.00000 0.02848 0.02845 0.14081 D6 2.23501 0.00017 0.00000 0.02680 0.02677 2.26178 D7 -1.97186 0.00025 0.00000 0.03022 0.03019 -1.94167 D8 -2.99831 -0.00021 0.00000 -0.01849 -0.01846 -3.01677 D9 -0.87565 -0.00044 0.00000 -0.02017 -0.02014 -0.89579 D10 1.20066 -0.00036 0.00000 -0.01675 -0.01672 1.18394 D11 -3.14026 -0.00012 0.00000 0.01423 0.01422 -3.12604 D12 0.00864 -0.00016 0.00000 0.01496 0.01495 0.02359 D13 0.00591 0.00008 0.00000 -0.01523 -0.01522 -0.00931 D14 -3.12838 0.00004 0.00000 -0.01450 -0.01449 3.14032 D15 -3.12267 0.00008 0.00000 -0.01843 -0.01842 -3.14110 D16 0.00321 0.00018 0.00000 -0.01775 -0.01775 -0.01454 D17 0.01412 -0.00012 0.00000 0.01249 0.01248 0.02660 D18 3.14001 -0.00003 0.00000 0.01316 0.01315 -3.13003 D19 -0.01678 -0.00003 0.00000 0.00798 0.00798 -0.00880 D20 3.12590 -0.00000 0.00000 0.00554 0.00554 3.13144 D21 3.11733 0.00001 0.00000 0.00722 0.00722 3.12455 D22 -0.02318 0.00003 0.00000 0.00478 0.00478 -0.01840 D23 0.00736 0.00001 0.00000 0.00216 0.00216 0.00952 D24 -3.13362 -0.00002 0.00000 -0.00237 -0.00237 -3.13599 D25 -3.13532 -0.00001 0.00000 0.00460 0.00459 -3.13072 D26 0.00689 -0.00004 0.00000 0.00006 0.00006 0.00696 D27 0.01302 -0.00006 0.00000 -0.00502 -0.00502 0.00800 D28 -3.13319 -0.00002 0.00000 -0.00635 -0.00635 -3.13954 D29 -3.12919 -0.00002 0.00000 -0.00048 -0.00048 -3.12967 D30 0.00778 0.00001 0.00000 -0.00181 -0.00181 0.00598 D31 -0.02374 0.00011 0.00000 -0.00231 -0.00231 -0.02605 D32 3.13340 0.00002 0.00000 -0.00299 -0.00299 3.13042 D33 3.12250 0.00008 0.00000 -0.00097 -0.00097 3.12153 D34 -0.00354 -0.00002 0.00000 -0.00165 -0.00165 -0.00519 Item Value Threshold Converged? Maximum Force 0.001378 0.000450 NO RMS Force 0.000293 0.000300 YES Maximum Displacement 0.092925 0.001800 NO RMS Displacement 0.026776 0.001200 NO Predicted change in Energy=-1.350388D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.735030 1.666620 2.041896 2 6 0 -0.252743 0.561743 1.900627 3 6 0 1.135604 0.271266 2.395232 4 6 0 2.017252 1.347830 2.534519 5 6 0 3.309740 1.117353 2.969563 6 6 0 3.750297 -0.163626 3.282349 7 6 0 2.871405 -1.231593 3.141834 8 6 0 1.575044 -1.021699 2.686233 9 1 0 0.907964 -1.866219 2.573117 10 1 0 3.206324 -2.232527 3.385282 11 1 0 4.763126 -0.324804 3.626126 12 35 0 4.523166 2.591929 3.144271 13 1 0 1.667271 2.344913 2.305446 14 6 0 -1.037901 -0.555172 1.245185 15 1 0 -1.958991 -0.144680 0.837003 16 1 0 -0.458425 -1.036348 0.454089 17 1 0 -1.290698 -1.324987 1.979917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213800 0.000000 3 C 2.360324 1.502171 0.000000 4 C 2.814136 2.484478 1.398462 0.000000 5 C 4.185980 3.760666 2.402621 1.383079 0.000000 6 C 5.000668 4.296469 2.795125 2.418097 1.390264 7 C 4.755615 3.810112 2.414333 2.784211 2.395696 8 C 3.602593 2.542690 1.396263 2.415209 2.768572 9 H 3.932248 2.773893 2.156920 3.400312 3.850636 10 H 5.704586 4.687994 3.396624 3.867382 3.377160 11 H 6.058488 5.377942 3.876766 3.395458 2.150169 12 Br 5.451611 5.336442 4.173981 2.863422 1.917629 13 H 2.510098 2.651420 2.142602 1.081265 2.155379 14 C 2.379672 1.514456 2.594173 3.823318 4.967172 15 H 2.496128 2.131106 3.489643 4.573801 5.822377 16 H 3.147010 2.165334 2.831751 4.017644 5.016483 17 H 3.043406 2.154852 2.933846 4.288831 5.301741 6 7 8 9 10 6 C 0.000000 7 C 1.390233 0.000000 8 C 2.413166 1.390028 0.000000 9 H 3.388317 2.140395 1.082130 0.000000 10 H 2.141694 1.083193 2.148452 2.465005 0.000000 11 H 1.081658 2.153001 3.396016 4.283347 2.474074 12 Br 2.865218 4.165050 4.686100 5.768101 5.006749 13 H 3.403837 3.865343 3.389334 4.287403 4.948503 14 C 5.218255 4.397442 3.020223 2.696041 5.040533 15 H 6.210962 5.461351 4.083898 3.767920 6.126444 16 H 5.145292 4.283673 3.019549 2.654427 4.842842 17 H 5.334484 4.322254 2.967043 2.340712 4.798112 11 12 13 14 15 11 H 0.000000 12 Br 2.965991 0.000000 13 H 4.296034 2.986768 0.000000 14 C 6.274859 6.666051 4.105192 0.000000 15 H 7.280008 7.404788 4.637260 1.087899 0.000000 16 H 6.150829 6.724412 4.402162 1.092316 1.787007 17 H 6.352886 7.106263 4.724798 1.093779 1.773695 16 17 16 H 0.000000 17 H 1.761858 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0284060 0.4683006 0.3851351 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7526609179 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.84D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.037855 0.022283 -0.025025 Rot= 0.999992 -0.001888 0.003547 -0.000133 Ang= -0.46 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 Symmetry not 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) = -2958.54854749 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001018874 0.000708077 -0.002391629 2 6 -0.001718304 -0.000859259 0.004259039 3 6 0.001405144 -0.000150016 -0.003989274 4 6 -0.000719227 0.000275808 0.002136943 5 6 -0.000002880 -0.000014236 -0.000003499 6 6 0.000010724 -0.000005350 -0.000004174 7 6 0.000002581 0.000011321 0.000006415 8 6 -0.000005847 0.000016752 -0.000015925 9 1 -0.000004144 -0.000001139 -0.000001065 10 1 -0.000000850 -0.000000298 -0.000010006 11 1 -0.000000441 0.000003989 0.000003995 12 35 0.000002645 0.000008524 0.000007274 13 1 0.000009038 0.000008463 0.000000405 14 6 -0.000030198 -0.000002029 -0.000023092 15 1 0.000002917 -0.000000200 -0.000001633 16 1 -0.000011623 0.000008295 -0.000001661 17 1 0.000041592 -0.000008702 0.000027886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004259039 RMS 0.001011373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002267064 RMS 0.000393151 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-04 DEPred=-1.35D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 9.2871D-01 3.6301D-01 Trust test= 9.96D-01 RLast= 1.21D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00081 0.01309 0.01698 0.01803 0.02004 Eigenvalues --- 0.02282 0.02338 0.02542 0.02623 0.02870 Eigenvalues --- 0.02904 0.05417 0.05779 0.11817 0.12361 Eigenvalues --- 0.12781 0.13345 0.13434 0.14053 0.14625 Eigenvalues --- 0.16382 0.17348 0.19696 0.20956 0.21168 Eigenvalues --- 0.22186 0.22495 0.23024 0.29434 0.29951 Eigenvalues --- 0.32425 0.33673 0.34743 0.35384 0.35696 Eigenvalues --- 0.35762 0.36008 0.36383 0.42562 0.43112 Eigenvalues --- 0.45921 0.47318 0.48760 0.881421000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16831987D-06 EMin= 8.10377994D-04 Quartic linear search produced a step of 0.01295. Iteration 1 RMS(Cart)= 0.00527302 RMS(Int)= 0.00003328 Iteration 2 RMS(Cart)= 0.00003435 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29375 -0.00004 0.00000 -0.00006 -0.00006 2.29369 R2 2.83869 -0.00000 -0.00001 0.00013 0.00012 2.83882 R3 2.86191 0.00000 0.00000 -0.00016 -0.00016 2.86175 R4 2.64271 -0.00001 0.00001 -0.00001 -0.00000 2.64271 R5 2.63855 -0.00003 0.00001 -0.00006 -0.00006 2.63850 R6 2.61364 0.00001 -0.00001 -0.00001 -0.00002 2.61362 R7 2.04330 0.00000 -0.00000 0.00000 0.00000 2.04330 R8 2.62722 -0.00000 0.00001 0.00001 0.00002 2.62724 R9 3.62379 0.00001 0.00000 0.00006 0.00006 3.62385 R10 2.62716 -0.00000 -0.00000 -0.00006 -0.00006 2.62710 R11 2.04404 0.00000 0.00000 -0.00000 -0.00000 2.04403 R12 2.62677 0.00001 0.00000 0.00005 0.00005 2.62682 R13 2.04694 -0.00000 -0.00000 -0.00000 -0.00000 2.04694 R14 2.04493 0.00000 -0.00000 -0.00000 -0.00000 2.04492 R15 2.05583 -0.00000 -0.00000 -0.00000 -0.00001 2.05583 R16 2.06418 -0.00001 -0.00000 0.00017 0.00017 2.06434 R17 2.06694 0.00002 -0.00000 -0.00014 -0.00015 2.06680 A1 2.10009 0.00001 0.00000 0.00010 0.00010 2.10019 A2 2.11262 0.00004 -0.00004 0.00014 0.00011 2.11272 A3 2.07036 -0.00003 0.00004 -0.00023 -0.00020 2.07017 A4 2.05624 0.00001 0.00000 -0.00023 -0.00023 2.05601 A5 2.13953 -0.00001 0.00001 0.00028 0.00029 2.13982 A6 2.08713 0.00002 -0.00001 -0.00006 -0.00007 2.08706 A7 2.08540 -0.00001 0.00001 0.00002 0.00002 2.08543 A8 2.07685 0.00002 -0.00003 0.00007 0.00003 2.07688 A9 2.12091 -0.00001 0.00002 -0.00008 -0.00006 2.12085 A10 2.11816 0.00000 0.00000 0.00004 0.00004 2.11821 A11 2.08500 -0.00000 0.00001 -0.00001 -0.00000 2.08500 A12 2.08002 0.00000 -0.00001 -0.00003 -0.00004 2.07998 A13 2.07686 -0.00001 0.00000 -0.00007 -0.00006 2.07679 A14 2.10079 0.00000 -0.00000 -0.00000 -0.00000 2.10078 A15 2.10554 0.00001 -0.00000 0.00007 0.00007 2.10560 A16 2.10217 0.00001 -0.00000 0.00002 0.00001 2.10219 A17 2.08480 0.00000 0.00000 0.00005 0.00005 2.08485 A18 2.09619 -0.00001 0.00000 -0.00006 -0.00006 2.09614 A19 2.09631 -0.00000 0.00001 0.00005 0.00006 2.09637 A20 2.10237 0.00000 0.00000 0.00003 0.00003 2.10240 A21 2.08441 0.00000 -0.00001 -0.00008 -0.00009 2.08432 A22 1.89975 0.00001 -0.00002 0.00040 0.00037 1.90012 A23 1.94259 0.00001 0.00003 -0.00131 -0.00128 1.94130 A24 1.92641 -0.00005 0.00000 0.00087 0.00087 1.92728 A25 1.92159 -0.00001 -0.00002 -0.00064 -0.00066 1.92092 A26 1.89855 0.00003 -0.00001 0.00118 0.00117 1.89973 A27 1.87452 0.00001 0.00002 -0.00044 -0.00042 1.87409 D1 -0.41888 0.00227 -0.00000 0.00000 0.00000 -0.41888 D2 2.74837 0.00145 0.00039 0.00020 0.00060 2.74897 D3 2.73857 0.00123 0.00060 -0.00077 -0.00016 2.73841 D4 -0.37736 0.00041 0.00100 -0.00056 0.00043 -0.37692 D5 0.14081 -0.00053 0.00037 -0.01398 -0.01361 0.12720 D6 2.26178 -0.00053 0.00035 -0.01536 -0.01501 2.24677 D7 -1.94167 -0.00055 0.00039 -0.01619 -0.01580 -1.95747 D8 -3.01677 0.00051 -0.00024 -0.01321 -0.01344 -3.03021 D9 -0.89579 0.00052 -0.00026 -0.01458 -0.01484 -0.91064 D10 1.18394 0.00050 -0.00022 -0.01542 -0.01563 1.16831 D11 -3.12604 -0.00042 0.00018 0.00012 0.00030 -3.12574 D12 0.02359 -0.00047 0.00019 0.00018 0.00037 0.02396 D13 -0.00931 0.00038 -0.00020 -0.00007 -0.00027 -0.00958 D14 3.14032 0.00033 -0.00019 -0.00001 -0.00020 3.14012 D15 -3.14110 0.00045 -0.00024 -0.00033 -0.00057 3.14152 D16 -0.01454 0.00050 -0.00023 -0.00045 -0.00068 -0.01521 D17 0.02660 -0.00038 0.00016 -0.00013 0.00004 0.02663 D18 -3.13003 -0.00034 0.00017 -0.00024 -0.00007 -3.13010 D19 -0.00880 -0.00015 0.00010 0.00022 0.00032 -0.00848 D20 3.13144 -0.00010 0.00007 0.00027 0.00034 3.13178 D21 3.12455 -0.00009 0.00009 0.00016 0.00025 3.12480 D22 -0.01840 -0.00004 0.00006 0.00021 0.00027 -0.01813 D23 0.00952 -0.00008 0.00003 -0.00016 -0.00013 0.00939 D24 -3.13599 0.00002 -0.00003 -0.00006 -0.00009 -3.13608 D25 -3.13072 -0.00013 0.00006 -0.00021 -0.00015 -3.13087 D26 0.00696 -0.00003 0.00000 -0.00011 -0.00011 0.00685 D27 0.00800 0.00008 -0.00007 -0.00005 -0.00011 0.00789 D28 -3.13954 0.00013 -0.00008 -0.00005 -0.00013 -3.13967 D29 -3.12967 -0.00003 -0.00001 -0.00015 -0.00015 -3.12982 D30 0.00598 0.00002 -0.00002 -0.00015 -0.00017 0.00580 D31 -0.02605 0.00016 -0.00003 0.00019 0.00016 -0.02590 D32 3.13042 0.00011 -0.00004 0.00030 0.00026 3.13068 D33 3.12153 0.00011 -0.00001 0.00019 0.00017 3.12170 D34 -0.00519 0.00006 -0.00002 0.00030 0.00028 -0.00491 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.023629 0.001800 NO RMS Displacement 0.005273 0.001200 NO Predicted change in Energy=-6.092355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.734146 1.667570 2.039193 2 6 0 -0.252518 0.562230 1.899580 3 6 0 1.135399 0.271305 2.395326 4 6 0 2.017542 1.347579 2.533702 5 6 0 3.309785 1.116965 2.969371 6 6 0 3.749814 -0.163917 3.283341 7 6 0 2.870524 -1.231604 3.143516 8 6 0 1.574285 -1.021538 2.687566 9 1 0 0.906877 -1.865904 2.575262 10 1 0 3.204957 -2.232510 3.387742 11 1 0 4.762496 -0.325161 3.627514 12 35 0 4.523707 2.591258 3.143358 13 1 0 1.668139 2.344610 2.303514 14 6 0 -1.037789 -0.554960 1.244936 15 1 0 -1.964887 -0.147383 0.847586 16 1 0 -0.462587 -1.026666 0.444946 17 1 0 -1.278194 -1.331872 1.976234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213768 0.000000 3 C 2.360420 1.502237 0.000000 4 C 2.814022 2.484362 1.398460 0.000000 5 C 4.185901 3.760610 2.402628 1.383070 0.000000 6 C 5.000814 4.296597 2.795202 2.418129 1.390274 7 C 4.755879 3.810330 2.414370 2.784176 2.395632 8 C 3.602851 2.542922 1.396233 2.415133 2.768495 9 H 3.932654 2.774271 2.156911 3.400262 3.850558 10 H 5.704888 4.688213 3.396624 3.867348 3.377130 11 H 6.058615 5.378066 3.876841 3.395476 2.150175 12 Br 5.451366 5.336315 4.174010 2.863439 1.917660 13 H 2.509825 2.651219 2.142623 1.081267 2.155337 14 C 2.379640 1.514373 2.594004 3.823038 4.966931 15 H 2.495737 2.131303 3.490355 4.575767 5.824321 16 H 3.142336 2.164412 2.835889 4.018828 5.019827 17 H 3.049033 2.155345 2.927670 4.283936 5.294589 6 7 8 9 10 6 C 0.000000 7 C 1.390200 0.000000 8 C 2.413169 1.390056 0.000000 9 H 3.388277 2.140364 1.082127 0.000000 10 H 2.141692 1.083192 2.148440 2.464893 0.000000 11 H 1.081656 2.153010 3.396047 4.283331 2.474146 12 Br 2.865222 4.165007 4.686057 5.768057 5.006752 13 H 3.403841 3.865312 3.389285 4.287399 4.948473 14 C 5.218156 4.397427 3.020233 2.696306 5.040505 15 H 6.212164 5.461505 4.083554 3.766326 6.125965 16 H 5.152197 4.293472 3.029557 2.667957 4.854378 17 H 5.324802 4.310970 2.956169 2.327781 4.785619 11 12 13 14 15 11 H 0.000000 12 Br 2.965961 0.000000 13 H 4.296009 2.986711 0.000000 14 C 6.274774 6.665803 4.104892 0.000000 15 H 7.281298 7.407603 4.639896 1.087896 0.000000 16 H 6.158111 6.725617 4.399973 1.092404 1.786663 17 H 6.342723 7.100365 4.722765 1.093702 1.774376 16 17 16 H 0.000000 17 H 1.761592 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0281608 0.4683397 0.3851492 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7580962385 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.85D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.001063 -0.002030 -0.000811 Rot= 1.000000 0.000332 0.000143 0.000178 Ang= 0.05 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 Symmetry not 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) = -2958.54854779 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001031642 0.000756154 -0.002387776 2 6 -0.001754951 -0.000932087 0.004316795 3 6 0.001408480 -0.000109081 -0.004055817 4 6 -0.000695949 0.000292586 0.002153557 5 6 0.000010237 -0.000003518 0.000000265 6 6 0.000009285 0.000011673 -0.000005487 7 6 -0.000016701 0.000001375 -0.000004320 8 6 -0.000004253 -0.000017147 0.000004033 9 1 0.000018403 0.000004195 -0.000005116 10 1 -0.000000322 0.000001436 -0.000003759 11 1 -0.000000483 0.000001166 0.000003998 12 35 -0.000001890 0.000002715 0.000002313 13 1 0.000004001 0.000004951 0.000001504 14 6 -0.000012122 -0.000011757 -0.000054180 15 1 0.000006907 -0.000000228 0.000022347 16 1 0.000014614 -0.000010005 0.000008375 17 1 -0.000016898 0.000007572 0.000003270 ------------------------------------------------------------------- Cartesian Forces: Max 0.004316795 RMS 0.001024982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002289138 RMS 0.000396891 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.93D-07 DEPred=-6.09D-07 R= 4.81D-01 Trust test= 4.81D-01 RLast= 3.62D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00125 0.01245 0.01698 0.01792 0.02000 Eigenvalues --- 0.02276 0.02345 0.02546 0.02620 0.02875 Eigenvalues --- 0.02927 0.05402 0.05828 0.11818 0.12363 Eigenvalues --- 0.12750 0.13320 0.13404 0.14128 0.14625 Eigenvalues --- 0.16380 0.17393 0.19715 0.20969 0.21231 Eigenvalues --- 0.22173 0.22491 0.23039 0.29594 0.29951 Eigenvalues --- 0.32425 0.33675 0.34744 0.35390 0.35698 Eigenvalues --- 0.35763 0.36007 0.36394 0.42596 0.43145 Eigenvalues --- 0.45921 0.47310 0.48775 0.881281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.82587311D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64407 0.35593 Iteration 1 RMS(Cart)= 0.00204950 RMS(Int)= 0.00000499 Iteration 2 RMS(Cart)= 0.00000511 RMS(Int)= 0.00000020 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29369 0.00000 0.00002 -0.00002 0.00000 2.29369 R2 2.83882 0.00001 -0.00004 0.00003 -0.00001 2.83880 R3 2.86175 0.00002 0.00006 0.00005 0.00011 2.86186 R4 2.64271 0.00001 0.00000 0.00001 0.00001 2.64271 R5 2.63850 0.00000 0.00002 0.00000 0.00002 2.63852 R6 2.61362 0.00000 0.00001 0.00001 0.00002 2.61364 R7 2.04330 0.00000 -0.00000 0.00001 0.00001 2.04331 R8 2.62724 -0.00001 -0.00001 -0.00003 -0.00004 2.62720 R9 3.62385 0.00000 -0.00002 0.00002 0.00000 3.62386 R10 2.62710 0.00001 0.00002 0.00002 0.00004 2.62714 R11 2.04403 0.00000 0.00000 0.00000 0.00000 2.04404 R12 2.62682 -0.00001 -0.00002 -0.00001 -0.00002 2.62680 R13 2.04694 -0.00000 0.00000 -0.00001 -0.00001 2.04693 R14 2.04492 -0.00001 0.00000 -0.00002 -0.00002 2.04490 R15 2.05583 -0.00001 0.00000 -0.00003 -0.00003 2.05580 R16 2.06434 0.00001 -0.00006 -0.00001 -0.00007 2.06427 R17 2.06680 0.00000 0.00005 0.00003 0.00008 2.06688 A1 2.10019 -0.00005 -0.00003 -0.00008 -0.00011 2.10008 A2 2.11272 0.00003 -0.00004 0.00006 0.00002 2.11275 A3 2.07017 0.00003 0.00007 0.00001 0.00008 2.07025 A4 2.05601 -0.00000 0.00008 -0.00003 0.00005 2.05606 A5 2.13982 0.00002 -0.00010 0.00008 -0.00002 2.13979 A6 2.08706 0.00001 0.00003 -0.00006 -0.00003 2.08702 A7 2.08543 0.00000 -0.00001 0.00005 0.00005 2.08547 A8 2.07688 0.00000 -0.00001 0.00003 0.00002 2.07690 A9 2.12085 -0.00001 0.00002 -0.00008 -0.00006 2.12079 A10 2.11821 -0.00001 -0.00002 -0.00000 -0.00002 2.11819 A11 2.08500 -0.00000 0.00000 -0.00002 -0.00002 2.08498 A12 2.07998 0.00001 0.00001 0.00003 0.00004 2.08002 A13 2.07679 -0.00000 0.00002 -0.00004 -0.00002 2.07677 A14 2.10078 -0.00000 0.00000 0.00003 0.00003 2.10081 A15 2.10560 0.00000 -0.00002 0.00002 -0.00001 2.10560 A16 2.10219 0.00001 -0.00000 0.00005 0.00004 2.10223 A17 2.08485 -0.00000 -0.00002 0.00000 -0.00001 2.08483 A18 2.09614 -0.00001 0.00002 -0.00005 -0.00003 2.09611 A19 2.09637 -0.00001 -0.00002 0.00000 -0.00002 2.09635 A20 2.10240 0.00002 -0.00001 0.00005 0.00004 2.10244 A21 2.08432 -0.00001 0.00003 -0.00005 -0.00002 2.08430 A22 1.90012 -0.00001 -0.00013 -0.00001 -0.00014 1.89998 A23 1.94130 -0.00000 0.00046 0.00009 0.00055 1.94185 A24 1.92728 -0.00000 -0.00031 -0.00026 -0.00057 1.92671 A25 1.92092 0.00002 0.00024 0.00017 0.00040 1.92133 A26 1.89973 -0.00001 -0.00042 -0.00001 -0.00043 1.89930 A27 1.87409 0.00000 0.00015 0.00002 0.00017 1.87427 D1 -0.41888 0.00229 -0.00000 0.00000 0.00000 -0.41888 D2 2.74897 0.00147 -0.00021 0.00063 0.00042 2.74939 D3 2.73841 0.00122 0.00006 0.00019 0.00025 2.73866 D4 -0.37692 0.00040 -0.00015 0.00082 0.00067 -0.37626 D5 0.12720 -0.00054 0.00484 -0.00004 0.00481 0.13200 D6 2.24677 -0.00053 0.00534 0.00022 0.00556 2.25233 D7 -1.95747 -0.00053 0.00562 0.00014 0.00576 -1.95171 D8 -3.03021 0.00053 0.00479 -0.00023 0.00455 -3.02566 D9 -0.91064 0.00055 0.00528 0.00003 0.00531 -0.90533 D10 1.16831 0.00055 0.00556 -0.00006 0.00551 1.17381 D11 -3.12574 -0.00042 -0.00011 0.00033 0.00022 -3.12552 D12 0.02396 -0.00047 -0.00013 0.00039 0.00026 0.02422 D13 -0.00958 0.00038 0.00010 -0.00028 -0.00018 -0.00976 D14 3.14012 0.00033 0.00007 -0.00021 -0.00014 3.13997 D15 3.14152 0.00045 0.00020 -0.00046 -0.00025 3.14126 D16 -0.01521 0.00050 0.00024 -0.00031 -0.00007 -0.01528 D17 0.02663 -0.00039 -0.00001 0.00018 0.00017 0.02680 D18 -3.13010 -0.00033 0.00003 0.00033 0.00035 -3.12975 D19 -0.00848 -0.00015 -0.00011 0.00020 0.00009 -0.00839 D20 3.13178 -0.00010 -0.00012 0.00025 0.00013 3.13191 D21 3.12480 -0.00009 -0.00009 0.00014 0.00005 3.12485 D22 -0.01813 -0.00005 -0.00010 0.00018 0.00009 -0.01804 D23 0.00939 -0.00008 0.00005 -0.00003 0.00002 0.00941 D24 -3.13608 0.00003 0.00003 0.00004 0.00007 -3.13601 D25 -3.13087 -0.00013 0.00005 -0.00007 -0.00002 -3.13089 D26 0.00685 -0.00002 0.00004 -0.00001 0.00003 0.00688 D27 0.00789 0.00008 0.00004 -0.00007 -0.00003 0.00785 D28 -3.13967 0.00013 0.00005 -0.00017 -0.00013 -3.13980 D29 -3.12982 -0.00003 0.00006 -0.00014 -0.00008 -3.12990 D30 0.00580 0.00002 0.00006 -0.00023 -0.00017 0.00563 D31 -0.02590 0.00016 -0.00006 -0.00001 -0.00006 -0.02596 D32 3.13068 0.00010 -0.00009 -0.00015 -0.00024 3.13043 D33 3.12170 0.00010 -0.00006 0.00009 0.00003 3.12173 D34 -0.00491 0.00005 -0.00010 -0.00005 -0.00015 -0.00506 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.008773 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-1.431739D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.734225 1.667434 2.039551 2 6 0 -0.252553 0.562143 1.899709 3 6 0 1.135371 0.271321 2.395473 4 6 0 2.017411 1.347652 2.534106 5 6 0 3.309749 1.117100 2.969554 6 6 0 3.750017 -0.163816 3.282956 7 6 0 2.870866 -1.231594 3.142752 8 6 0 1.574547 -1.021588 2.687039 9 1 0 0.907385 -1.866068 2.574241 10 1 0 3.205519 -2.232557 3.386425 11 1 0 4.762738 -0.325050 3.627024 12 35 0 4.523367 2.591585 3.144056 13 1 0 1.667873 2.344735 2.304325 14 6 0 -1.037889 -0.555091 1.245081 15 1 0 -1.962787 -0.146486 0.843721 16 1 0 -0.461148 -1.030703 0.448573 17 1 0 -1.282837 -1.329016 1.978101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213768 0.000000 3 C 2.360339 1.502230 0.000000 4 C 2.813956 2.484396 1.398464 0.000000 5 C 4.185869 3.760657 2.402671 1.383079 0.000000 6 C 5.000796 4.296622 2.795236 2.418105 1.390253 7 C 4.755849 3.810301 2.414357 2.784124 2.395617 8 C 3.602847 2.542909 1.396245 2.415122 2.768524 9 H 3.932737 2.774285 2.156935 3.400260 3.850574 10 H 5.704874 4.688170 3.396602 3.867292 3.377107 11 H 6.058603 5.378092 3.876876 3.395471 2.150172 12 Br 5.451262 5.336334 4.174029 2.863429 1.917662 13 H 2.509764 2.651299 2.142641 1.081273 2.155313 14 C 2.379708 1.514430 2.594112 3.823202 4.967090 15 H 2.495933 2.131236 3.490141 4.575132 5.823698 16 H 3.144158 2.164824 2.834529 4.018616 5.018771 17 H 3.046878 2.155020 2.929677 4.285479 5.297009 6 7 8 9 10 6 C 0.000000 7 C 1.390221 0.000000 8 C 2.413205 1.390043 0.000000 9 H 3.388288 2.140331 1.082117 0.000000 10 H 2.141699 1.083188 2.148409 2.464829 0.000000 11 H 1.081658 2.153026 3.396071 4.283321 2.474146 12 Br 2.865240 4.165029 4.686088 5.768075 5.006777 13 H 3.403803 3.865266 3.389294 4.287431 4.948425 14 C 5.218244 4.397405 3.020213 2.696186 5.040413 15 H 6.211787 5.461429 4.083670 3.766902 6.126045 16 H 5.149672 4.289670 3.025701 2.662551 4.849729 17 H 5.328222 4.314991 2.960025 2.332570 4.790105 11 12 13 14 15 11 H 0.000000 12 Br 2.966027 0.000000 13 H 4.295984 2.986625 0.000000 14 C 6.274858 6.665977 4.105135 0.000000 15 H 7.280890 7.406671 4.639099 1.087880 0.000000 16 H 6.155443 6.725473 4.401151 1.092366 1.786870 17 H 6.346327 7.102293 4.723299 1.093745 1.774127 16 17 16 H 0.000000 17 H 1.761709 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0282198 0.4683340 0.3851411 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7556789437 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.84D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= -0.000016 0.000906 0.000013 Rot= 1.000000 -0.000134 -0.000010 -0.000070 Ang= -0.02 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) = -2958.54854793 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001008526 0.000747067 -0.002399503 2 6 -0.001731128 -0.000919693 0.004319443 3 6 0.001431905 -0.000129000 -0.004083010 4 6 -0.000709147 0.000303178 0.002163573 5 6 -0.000001099 0.000002597 0.000000188 6 6 0.000002295 -0.000004316 0.000001782 7 6 -0.000003202 0.000000695 -0.000001641 8 6 -0.000000014 -0.000000360 0.000000501 9 1 -0.000000130 -0.000000640 -0.000000251 10 1 0.000001730 -0.000000788 -0.000000469 11 1 -0.000000290 0.000000810 -0.000000340 12 35 -0.000000655 -0.000000228 0.000000816 13 1 0.000001125 -0.000000394 0.000000955 14 6 -0.000002265 0.000001010 -0.000002510 15 1 0.000000754 0.000000228 0.000000442 16 1 0.000001054 0.000000757 0.000000328 17 1 0.000000541 -0.000000924 -0.000000305 ------------------------------------------------------------------- Cartesian Forces: Max 0.004319443 RMS 0.001027532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002288645 RMS 0.000396690 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.41D-07 DEPred=-1.43D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 1.30D-02 DXMaxT set to 5.52D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00124 0.01303 0.01706 0.01797 0.02005 Eigenvalues --- 0.02282 0.02339 0.02544 0.02622 0.02876 Eigenvalues --- 0.02920 0.05385 0.05807 0.11823 0.12351 Eigenvalues --- 0.12714 0.13297 0.13372 0.14120 0.14630 Eigenvalues --- 0.16379 0.17462 0.19728 0.20963 0.21277 Eigenvalues --- 0.22152 0.22494 0.23069 0.29707 0.29961 Eigenvalues --- 0.32430 0.33678 0.34746 0.35394 0.35692 Eigenvalues --- 0.35758 0.36009 0.36394 0.42583 0.43143 Eigenvalues --- 0.45921 0.47321 0.48761 0.881461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.27274499D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91191 0.05714 0.03095 Iteration 1 RMS(Cart)= 0.00003367 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000020 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29369 0.00000 0.00000 0.00000 0.00000 2.29369 R2 2.83880 0.00000 -0.00000 0.00000 0.00000 2.83880 R3 2.86186 0.00000 -0.00000 0.00001 0.00000 2.86186 R4 2.64271 -0.00000 -0.00000 0.00000 -0.00000 2.64271 R5 2.63852 -0.00000 -0.00000 0.00000 0.00000 2.63852 R6 2.61364 0.00000 -0.00000 0.00000 0.00000 2.61364 R7 2.04331 -0.00000 -0.00000 -0.00000 -0.00000 2.04331 R8 2.62720 0.00001 0.00000 0.00000 0.00001 2.62720 R9 3.62386 -0.00000 -0.00000 -0.00000 -0.00000 3.62385 R10 2.62714 0.00000 -0.00000 0.00000 -0.00000 2.62714 R11 2.04404 -0.00000 -0.00000 -0.00000 -0.00000 2.04404 R12 2.62680 -0.00000 0.00000 -0.00000 -0.00000 2.62680 R13 2.04693 0.00000 0.00000 0.00000 0.00000 2.04693 R14 2.04490 0.00000 0.00000 -0.00000 0.00000 2.04491 R15 2.05580 -0.00000 0.00000 -0.00001 -0.00000 2.05579 R16 2.06427 -0.00000 0.00000 -0.00000 0.00000 2.06427 R17 2.06688 0.00000 -0.00000 0.00000 0.00000 2.06688 A1 2.10008 -0.00001 0.00001 0.00001 0.00002 2.10010 A2 2.11275 0.00002 -0.00001 -0.00000 -0.00001 2.11274 A3 2.07025 0.00000 -0.00000 -0.00001 -0.00001 2.07024 A4 2.05606 0.00000 0.00000 0.00002 0.00002 2.05609 A5 2.13979 -0.00000 -0.00001 -0.00002 -0.00002 2.13977 A6 2.08702 0.00002 0.00001 -0.00000 0.00000 2.08702 A7 2.08547 -0.00001 -0.00000 0.00000 -0.00000 2.08547 A8 2.07690 0.00001 -0.00000 0.00001 0.00001 2.07691 A9 2.12079 0.00000 0.00001 -0.00001 -0.00001 2.12078 A10 2.11819 -0.00000 0.00000 0.00000 0.00000 2.11819 A11 2.08498 -0.00000 0.00000 -0.00001 -0.00000 2.08497 A12 2.08002 0.00000 -0.00000 0.00000 0.00000 2.08002 A13 2.07677 0.00000 0.00000 -0.00001 -0.00000 2.07677 A14 2.10081 -0.00000 -0.00000 -0.00000 -0.00001 2.10080 A15 2.10560 -0.00000 -0.00000 0.00001 0.00001 2.10561 A16 2.10223 0.00000 -0.00000 0.00000 0.00000 2.10223 A17 2.08483 -0.00000 -0.00000 -0.00001 -0.00001 2.08482 A18 2.09611 0.00000 0.00000 0.00000 0.00001 2.09612 A19 2.09635 -0.00001 -0.00000 0.00000 0.00000 2.09635 A20 2.10244 0.00001 -0.00000 0.00000 -0.00000 2.10244 A21 2.08430 0.00000 0.00000 -0.00001 -0.00000 2.08430 A22 1.89998 -0.00000 0.00000 0.00000 0.00000 1.89998 A23 1.94185 -0.00000 -0.00001 -0.00001 -0.00001 1.94184 A24 1.92671 0.00000 0.00002 -0.00002 0.00001 1.92672 A25 1.92133 0.00000 -0.00001 0.00002 0.00001 1.92133 A26 1.89930 0.00000 0.00000 0.00000 0.00001 1.89931 A27 1.87427 0.00000 -0.00000 -0.00001 -0.00001 1.87426 D1 -0.41888 0.00229 -0.00000 0.00000 0.00000 -0.41888 D2 2.74939 0.00146 -0.00006 -0.00000 -0.00006 2.74933 D3 2.73866 0.00123 -0.00002 -0.00000 -0.00002 2.73864 D4 -0.37626 0.00039 -0.00007 -0.00001 -0.00008 -0.37634 D5 0.13200 -0.00054 -0.00000 -0.00001 -0.00001 0.13199 D6 2.25233 -0.00054 -0.00003 0.00001 -0.00001 2.25232 D7 -1.95171 -0.00054 -0.00002 -0.00001 -0.00003 -1.95173 D8 -3.02566 0.00054 0.00001 -0.00001 0.00001 -3.02565 D9 -0.90533 0.00054 -0.00001 0.00002 0.00001 -0.90532 D10 1.17381 0.00054 -0.00000 -0.00000 -0.00001 1.17381 D11 -3.12552 -0.00042 -0.00003 -0.00000 -0.00003 -3.12555 D12 0.02422 -0.00048 -0.00003 -0.00002 -0.00005 0.02417 D13 -0.00976 0.00039 0.00002 0.00001 0.00003 -0.00973 D14 3.13997 0.00033 0.00002 -0.00001 0.00001 3.13998 D15 3.14126 0.00046 0.00004 -0.00000 0.00004 3.14130 D16 -0.01528 0.00051 0.00003 0.00000 0.00003 -0.01525 D17 0.02680 -0.00039 -0.00002 -0.00001 -0.00003 0.02678 D18 -3.12975 -0.00034 -0.00003 -0.00000 -0.00003 -3.12978 D19 -0.00839 -0.00015 -0.00002 0.00000 -0.00002 -0.00840 D20 3.13191 -0.00010 -0.00002 -0.00000 -0.00002 3.13188 D21 3.12485 -0.00010 -0.00001 0.00002 0.00000 3.12485 D22 -0.01804 -0.00005 -0.00002 0.00001 -0.00000 -0.01805 D23 0.00941 -0.00008 0.00000 -0.00000 0.00000 0.00941 D24 -3.13601 0.00002 -0.00000 -0.00000 -0.00000 -3.13602 D25 -3.13089 -0.00013 0.00001 0.00000 0.00001 -3.13088 D26 0.00688 -0.00002 0.00000 0.00000 0.00000 0.00688 D27 0.00785 0.00008 0.00001 -0.00000 0.00000 0.00786 D28 -3.13980 0.00013 0.00002 -0.00001 0.00001 -3.13979 D29 -3.12990 -0.00003 0.00001 -0.00000 0.00001 -3.12989 D30 0.00563 0.00003 0.00002 -0.00001 0.00001 0.00564 D31 -0.02596 0.00016 0.00000 0.00001 0.00001 -0.02595 D32 3.13043 0.00011 0.00001 0.00000 0.00002 3.13045 D33 3.12173 0.00010 -0.00001 0.00002 0.00001 3.12174 D34 -0.00506 0.00006 0.00000 0.00001 0.00001 -0.00505 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000104 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-5.932842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2138 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5144 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3985 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3962 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3831 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0813 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3903 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9177 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3902 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.39 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0879 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0924 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0937 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3256 -DE/DX = 0.0 ! ! A2 A(1,2,14) 121.0514 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.6166 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8038 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6012 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5776 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.4888 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.9973 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.5121 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3634 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4604 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1762 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9902 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3676 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6418 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4488 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4521 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.0982 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1119 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4607 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.4219 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.8607 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.2598 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.3923 -DE/DX = 0.0 ! ! A25 A(15,14,16) 110.0839 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.8219 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.3876 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -24.0001 -DE/DX = 0.0023 ! ! D2 D(1,2,3,8) 157.5283 -DE/DX = 0.0015 ! ! D3 D(14,2,3,4) 156.9138 -DE/DX = 0.0012 ! ! D4 D(14,2,3,8) -21.5579 -DE/DX = 0.0004 ! ! D5 D(1,2,14,15) 7.5632 -DE/DX = -0.0005 ! ! D6 D(1,2,14,16) 129.0493 -DE/DX = -0.0005 ! ! D7 D(1,2,14,17) -111.8246 -DE/DX = -0.0005 ! ! D8 D(3,2,14,15) -173.3575 -DE/DX = 0.0005 ! ! D9 D(3,2,14,16) -51.8715 -DE/DX = 0.0005 ! ! D10 D(3,2,14,17) 67.2546 -DE/DX = 0.0005 ! ! D11 D(2,3,4,5) -179.079 -DE/DX = -0.0004 ! ! D12 D(2,3,4,13) 1.3878 -DE/DX = -0.0005 ! ! D13 D(8,3,4,5) -0.5595 -DE/DX = 0.0004 ! ! D14 D(8,3,4,13) 179.9073 -DE/DX = 0.0003 ! ! D15 D(2,3,8,7) 179.9812 -DE/DX = 0.0005 ! ! D16 D(2,3,8,9) -0.8757 -DE/DX = 0.0005 ! ! D17 D(4,3,8,7) 1.5357 -DE/DX = -0.0004 ! ! D18 D(4,3,8,9) -179.3213 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) -0.4806 -DE/DX = -0.0002 ! ! D20 D(3,4,5,12) 179.4451 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.0405 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -1.0338 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.539 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.6802 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.3868 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.3939 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.45 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.8972 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.3301 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.3227 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.4874 -DE/DX = 0.0002 ! ! D32 D(6,7,8,9) 179.3606 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 178.862 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.2899 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01379719 RMS(Int)= 0.00897888 Iteration 2 RMS(Cart)= 0.00021124 RMS(Int)= 0.00897776 Iteration 3 RMS(Cart)= 0.00000163 RMS(Int)= 0.00897776 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897776 Iteration 1 RMS(Cart)= 0.00789992 RMS(Int)= 0.00514674 Iteration 2 RMS(Cart)= 0.00452630 RMS(Int)= 0.00574170 Iteration 3 RMS(Cart)= 0.00259369 RMS(Int)= 0.00652114 Iteration 4 RMS(Cart)= 0.00148640 RMS(Int)= 0.00706576 Iteration 5 RMS(Cart)= 0.00085188 RMS(Int)= 0.00740255 Iteration 6 RMS(Cart)= 0.00048825 RMS(Int)= 0.00760251 Iteration 7 RMS(Cart)= 0.00027984 RMS(Int)= 0.00771920 Iteration 8 RMS(Cart)= 0.00016040 RMS(Int)= 0.00778673 Iteration 9 RMS(Cart)= 0.00009193 RMS(Int)= 0.00782565 Iteration 10 RMS(Cart)= 0.00005269 RMS(Int)= 0.00784802 Iteration 11 RMS(Cart)= 0.00003020 RMS(Int)= 0.00786087 Iteration 12 RMS(Cart)= 0.00001731 RMS(Int)= 0.00786824 Iteration 13 RMS(Cart)= 0.00000992 RMS(Int)= 0.00787247 Iteration 14 RMS(Cart)= 0.00000569 RMS(Int)= 0.00787489 Iteration 15 RMS(Cart)= 0.00000326 RMS(Int)= 0.00787628 Iteration 16 RMS(Cart)= 0.00000187 RMS(Int)= 0.00787707 Iteration 17 RMS(Cart)= 0.00000107 RMS(Int)= 0.00787753 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00787779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.699089 1.686398 1.966085 2 6 0 -0.247065 0.562445 1.888040 3 6 0 1.145644 0.269578 2.368987 4 6 0 2.018068 1.349449 2.537897 5 6 0 3.307344 1.119835 2.982886 6 6 0 3.751133 -0.162811 3.284158 7 6 0 2.877475 -1.232612 3.126021 8 6 0 1.584497 -1.023403 2.660600 9 1 0 0.920251 -1.868877 2.538383 10 1 0 3.213127 -2.234247 3.365535 11 1 0 4.760992 -0.323239 3.636917 12 35 0 4.510531 2.598479 3.191429 13 1 0 1.664379 2.348024 2.321291 14 6 0 -1.051572 -0.561079 1.268273 15 1 0 -1.967395 -0.148695 0.850274 16 1 0 -0.481628 -1.073859 0.490043 17 1 0 -1.313287 -1.305386 2.025867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213955 0.000000 3 C 2.360667 1.502238 0.000000 4 C 2.797042 2.484455 1.398490 0.000000 5 C 4.172097 3.760745 2.402657 1.383102 0.000000 6 C 4.996136 4.296596 2.795188 2.418130 1.390286 7 C 4.760030 3.810194 2.414315 2.784153 2.395680 8 C 3.611114 2.542909 1.396221 2.415257 2.768671 9 H 3.948388 2.774329 2.156963 3.400416 3.850740 10 H 5.712736 4.688006 3.396577 3.867302 3.377153 11 H 6.053330 5.378070 3.876831 3.395491 2.150188 12 Br 5.428950 5.336570 4.174046 2.863486 1.917690 13 H 2.479900 2.651343 2.142732 1.081280 2.155340 14 C 2.379567 1.514480 2.594093 3.832069 4.976497 15 H 2.494233 2.131247 3.488904 4.580002 5.829243 16 H 3.137676 2.164926 2.825467 4.039134 5.038142 17 H 3.054764 2.155137 2.940167 4.290483 5.305452 6 7 8 9 10 6 C 0.000000 7 C 1.390238 0.000000 8 C 2.413246 1.390027 0.000000 9 H 3.388324 2.140298 1.082121 0.000000 10 H 2.141710 1.083191 2.148374 2.464742 0.000000 11 H 1.081661 2.153046 3.396106 4.283347 2.474163 12 Br 2.865310 4.165142 4.686308 5.768349 5.006876 13 H 3.403814 3.865248 3.389400 4.287553 4.948361 14 C 5.223829 4.397680 3.016816 2.685443 5.038418 15 H 6.214946 5.461379 4.081462 3.761281 6.124856 16 H 5.152995 4.272839 2.997121 2.606341 4.823501 17 H 5.342016 4.333373 2.979858 2.359849 4.811020 11 12 13 14 15 11 H 0.000000 12 Br 2.966079 0.000000 13 H 4.295990 2.986712 0.000000 14 C 6.281157 6.679695 4.116809 0.000000 15 H 7.284712 7.415625 4.646211 1.087895 0.000000 16 H 6.160463 6.760562 4.434873 1.092438 1.786952 17 H 6.360578 7.107429 4.722412 1.093818 1.774206 16 17 16 H 0.000000 17 H 1.761822 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0328191 0.4689955 0.3847141 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8538521070 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.81D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.049881 0.023856 -0.036061 Rot= 0.999985 -0.002508 0.004747 -0.000903 Ang= -0.62 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) = -2958.54890632 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000097538 -0.000193573 -0.000133310 2 6 0.001130761 0.000791743 -0.002518461 3 6 -0.000380620 0.000060496 0.000682169 4 6 0.000123993 0.000148929 0.001091136 5 6 -0.000235098 0.000068447 -0.000195499 6 6 -0.000082280 -0.000108979 0.000175955 7 6 0.000148011 -0.000103346 -0.000131356 8 6 0.000231560 -0.000037637 -0.000591209 9 1 0.000011375 -0.000002109 -0.000070597 10 1 0.000029506 -0.000000375 -0.000037715 11 1 0.000012112 -0.000016521 -0.000021119 12 35 0.000011136 -0.000005781 0.000040520 13 1 -0.000075122 -0.000116830 -0.000110516 14 6 -0.000811132 -0.000516704 0.001851513 15 1 0.000059535 0.000015837 0.000034182 16 1 0.000074015 0.000285725 0.000085709 17 1 -0.000150214 -0.000269321 -0.000151401 ------------------------------------------------------------------- Cartesian Forces: Max 0.002518461 RMS 0.000548959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001476989 RMS 0.000307274 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00124 0.01305 0.01705 0.01797 0.02004 Eigenvalues --- 0.02282 0.02340 0.02545 0.02622 0.02874 Eigenvalues --- 0.02921 0.05385 0.05807 0.11824 0.12353 Eigenvalues --- 0.12714 0.13297 0.13370 0.14120 0.14631 Eigenvalues --- 0.16379 0.17449 0.19728 0.20966 0.21274 Eigenvalues --- 0.22158 0.22487 0.23061 0.29696 0.29962 Eigenvalues --- 0.32436 0.33678 0.34745 0.35391 0.35692 Eigenvalues --- 0.35758 0.36009 0.36394 0.42585 0.43143 Eigenvalues --- 0.45919 0.47321 0.48762 0.881461000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.60065468D-04 EMin= 1.23972745D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02443512 RMS(Int)= 0.00031968 Iteration 2 RMS(Cart)= 0.00068031 RMS(Int)= 0.00006522 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00006522 Iteration 1 RMS(Cart)= 0.00000396 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000227 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000327 Iteration 4 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29404 -0.00015 0.00000 0.00015 0.00015 2.29419 R2 2.83882 0.00010 0.00000 0.00010 0.00010 2.83892 R3 2.86195 0.00005 0.00000 0.00025 0.00025 2.86220 R4 2.64276 0.00004 0.00000 0.00060 0.00061 2.64337 R5 2.63847 0.00008 0.00000 0.00037 0.00038 2.63886 R6 2.61368 -0.00016 0.00000 -0.00082 -0.00082 2.61286 R7 2.04332 -0.00006 0.00000 -0.00008 -0.00008 2.04324 R8 2.62726 0.00013 0.00000 0.00044 0.00042 2.62768 R9 3.62391 0.00001 0.00000 0.00012 0.00012 3.62403 R10 2.62717 -0.00009 0.00000 -0.00027 -0.00028 2.62688 R11 2.04404 0.00001 0.00000 0.00002 0.00002 2.04406 R12 2.62677 0.00002 0.00000 0.00013 0.00013 2.62690 R13 2.04693 0.00000 0.00000 -0.00001 -0.00001 2.04693 R14 2.04491 0.00000 0.00000 -0.00028 -0.00028 2.04463 R15 2.05582 -0.00006 0.00000 -0.00021 -0.00021 2.05561 R16 2.06441 -0.00016 0.00000 -0.00006 -0.00006 2.06434 R17 2.06702 0.00011 0.00000 -0.00022 -0.00022 2.06679 A1 2.10032 0.00021 0.00000 0.00065 0.00034 2.10067 A2 2.11223 -0.00020 0.00000 -0.00191 -0.00221 2.11001 A3 2.07016 0.00002 0.00000 0.00258 0.00227 2.07243 A4 2.05610 0.00030 0.00000 0.00042 0.00028 2.05638 A5 2.13981 -0.00022 0.00000 0.00071 0.00057 2.14038 A6 2.08721 -0.00008 0.00000 -0.00084 -0.00094 2.08627 A7 2.08539 0.00000 0.00000 0.00052 0.00054 2.08593 A8 2.07699 -0.00014 0.00000 -0.00186 -0.00187 2.07513 A9 2.12079 0.00014 0.00000 0.00133 0.00132 2.12211 A10 2.11815 0.00005 0.00000 0.00007 0.00006 2.11822 A11 2.08499 0.00002 0.00000 0.00035 0.00035 2.08534 A12 2.08004 -0.00007 0.00000 -0.00042 -0.00041 2.07963 A13 2.07680 0.00002 0.00000 0.00001 -0.00001 2.07679 A14 2.10078 0.00000 0.00000 -0.00009 -0.00008 2.10070 A15 2.10560 -0.00002 0.00000 0.00008 0.00009 2.10569 A16 2.10229 -0.00009 0.00000 -0.00019 -0.00020 2.10209 A17 2.08482 0.00003 0.00000 0.00004 0.00004 2.08487 A18 2.09607 0.00006 0.00000 0.00015 0.00015 2.09622 A19 2.09634 0.00010 0.00000 0.00051 0.00054 2.09687 A20 2.10251 -0.00006 0.00000 0.00030 0.00028 2.10280 A21 2.08427 -0.00004 0.00000 -0.00080 -0.00081 2.08346 A22 1.89992 -0.00009 0.00000 -0.00140 -0.00140 1.89852 A23 1.94186 -0.00047 0.00000 0.00058 0.00058 1.94244 A24 1.92674 0.00060 0.00000 0.00083 0.00083 1.92757 A25 1.92134 0.00010 0.00000 -0.00187 -0.00188 1.91947 A26 1.89931 -0.00012 0.00000 0.00100 0.00100 1.90031 A27 1.87426 -0.00002 0.00000 0.00090 0.00090 1.87516 D1 -0.31416 0.00063 0.00000 0.00000 -0.00000 -0.31416 D2 2.81595 0.00062 0.00000 0.02993 0.02993 2.84588 D3 2.79471 0.00148 0.00000 0.04530 0.04532 2.84004 D4 -0.35836 0.00146 0.00000 0.07523 0.07526 -0.28310 D5 0.10749 0.00052 0.00000 0.01197 0.01195 0.11944 D6 2.22781 0.00029 0.00000 0.00907 0.00905 2.23686 D7 -1.97622 0.00035 0.00000 0.01112 0.01109 -1.96512 D8 -3.00115 -0.00034 0.00000 -0.03370 -0.03368 -3.03483 D9 -0.88083 -0.00057 0.00000 -0.03660 -0.03658 -0.91741 D10 1.19833 -0.00050 0.00000 -0.03455 -0.03453 1.16380 D11 3.13836 -0.00002 0.00000 0.01420 0.01419 -3.13064 D12 0.00237 -0.00004 0.00000 0.01470 0.01469 0.01706 D13 0.00789 -0.00000 0.00000 -0.01481 -0.01480 -0.00691 D14 -3.12810 -0.00003 0.00000 -0.01430 -0.01429 3.14079 D15 -3.12095 -0.00003 0.00000 -0.01903 -0.01902 -3.13997 D16 0.00787 0.00006 0.00000 -0.01795 -0.01794 -0.01008 D17 0.00897 -0.00005 0.00000 0.01142 0.01141 0.02038 D18 3.13778 0.00004 0.00000 0.01250 0.01249 -3.13291 D19 -0.01536 0.00001 0.00000 0.00834 0.00834 -0.00702 D20 3.12712 0.00003 0.00000 0.00618 0.00618 3.13330 D21 3.12048 0.00004 0.00000 0.00781 0.00781 3.12830 D22 -0.02022 0.00005 0.00000 0.00566 0.00566 -0.01456 D23 0.00573 0.00003 0.00000 0.00168 0.00168 0.00741 D24 -3.13491 -0.00003 0.00000 -0.00240 -0.00240 -3.13731 D25 -3.13675 0.00001 0.00000 0.00383 0.00383 -3.13292 D26 0.00579 -0.00004 0.00000 -0.00025 -0.00025 0.00555 D27 0.01142 -0.00008 0.00000 -0.00519 -0.00519 0.00624 D28 -3.13375 -0.00005 0.00000 -0.00640 -0.00640 -3.14015 D29 -3.13112 -0.00002 0.00000 -0.00110 -0.00110 -3.13222 D30 0.00689 0.00000 0.00000 -0.00232 -0.00232 0.00457 D31 -0.01876 0.00009 0.00000 -0.00138 -0.00138 -0.02013 D32 3.13548 0.00000 0.00000 -0.00246 -0.00246 3.13302 D33 3.12644 0.00006 0.00000 -0.00015 -0.00015 3.12629 D34 -0.00251 -0.00003 0.00000 -0.00123 -0.00123 -0.00374 Item Value Threshold Converged? Maximum Force 0.001353 0.000450 NO RMS Force 0.000289 0.000300 YES Maximum Displacement 0.092538 0.001800 NO RMS Displacement 0.024399 0.001200 NO Predicted change in Energy=-1.321124D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.685266 1.694737 1.917116 2 6 0 -0.235336 0.568786 1.856489 3 6 0 1.147248 0.275164 2.365540 4 6 0 2.020558 1.353477 2.542312 5 6 0 3.305698 1.121797 2.996741 6 6 0 3.748704 -0.162996 3.290966 7 6 0 2.878798 -1.232685 3.113855 8 6 0 1.588367 -1.020472 2.642561 9 1 0 0.928317 -1.866450 2.503558 10 1 0 3.215641 -2.236562 3.342021 11 1 0 4.756326 -0.325222 3.649287 12 35 0 4.506546 2.599406 3.225694 13 1 0 1.668457 2.352197 2.324006 14 6 0 -1.057399 -0.567447 1.284440 15 1 0 -1.976420 -0.160057 0.868863 16 1 0 -0.505102 -1.106647 0.511409 17 1 0 -1.311733 -1.287025 2.067831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214034 0.000000 3 C 2.361012 1.502293 0.000000 4 C 2.798001 2.484985 1.398813 0.000000 5 C 4.173924 3.760973 2.402938 1.382666 0.000000 6 C 4.999873 4.297186 2.795706 2.417987 1.390509 7 C 4.764927 3.811049 2.414922 2.784146 2.395735 8 C 3.614974 2.543529 1.396423 2.415051 2.768391 9 H 3.953431 2.775457 2.157195 3.400357 3.850298 10 H 5.718614 4.688926 3.397136 3.867317 3.377263 11 H 6.057357 5.378668 3.877359 3.395269 2.150349 12 Br 5.430075 5.337002 4.174548 2.863475 1.917755 13 H 2.477463 2.650199 2.141834 1.081237 2.155693 14 C 2.378286 1.514613 2.596004 3.840054 4.982182 15 H 2.491220 2.130256 3.490954 4.589886 5.837104 16 H 3.139463 2.165431 2.842088 4.068875 5.066068 17 H 3.050587 2.155767 2.928421 4.278031 5.290177 6 7 8 9 10 6 C 0.000000 7 C 1.390087 0.000000 8 C 2.413038 1.390095 0.000000 9 H 3.387677 2.139742 1.081974 0.000000 10 H 2.141598 1.083186 2.148521 2.464113 0.000000 11 H 1.081671 2.152972 3.396003 4.282725 2.474135 12 Br 2.865213 4.164972 4.686078 5.767935 5.006651 13 H 3.404208 3.865251 3.388626 4.286844 4.948418 14 C 5.223826 4.391235 3.008289 2.667719 5.027768 15 H 6.216401 5.455608 4.073576 3.744529 6.114399 16 H 5.168296 4.270760 2.988620 2.569173 4.809678 17 H 5.326118 4.319452 2.968492 2.354446 4.798156 11 12 13 14 15 11 H 0.000000 12 Br 2.965682 0.000000 13 H 4.296496 2.988127 0.000000 14 C 6.280969 6.689911 4.127385 0.000000 15 H 7.286145 7.429545 4.659827 1.087782 0.000000 16 H 6.175721 6.798441 4.469169 1.092404 1.785660 17 H 6.344085 7.092064 4.710743 1.093700 1.774652 16 17 16 H 0.000000 17 H 1.762283 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0388548 0.4686198 0.3840975 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.7935892011 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.78D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.038450 0.016954 -0.026144 Rot= 0.999992 -0.001454 0.003698 -0.000106 Ang= -0.46 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 Symmetry not 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) = -2958.54903791 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000778126 0.000357688 -0.001818552 2 6 -0.001310061 -0.000419637 0.003213973 3 6 0.001100310 -0.000123558 -0.002960005 4 6 -0.000587717 0.000177131 0.001565714 5 6 0.000001639 -0.000015151 0.000003196 6 6 -0.000011791 0.000008861 -0.000004957 7 6 0.000029212 -0.000002651 0.000005731 8 6 -0.000007769 0.000035758 -0.000023703 9 1 -0.000027833 -0.000007371 -0.000006931 10 1 -0.000004181 0.000001532 -0.000000847 11 1 -0.000000199 -0.000007369 -0.000000420 12 35 0.000002832 0.000003294 0.000003989 13 1 -0.000000487 0.000000467 0.000001376 14 6 0.000038334 -0.000000833 0.000040144 15 1 -0.000008575 0.000001689 -0.000013311 16 1 -0.000019631 0.000004530 -0.000015088 17 1 0.000027792 -0.000014380 0.000009693 ------------------------------------------------------------------- Cartesian Forces: Max 0.003213973 RMS 0.000755213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001685990 RMS 0.000292659 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.32D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 9.2871D-01 3.6464D-01 Trust test= 9.96D-01 RLast= 1.22D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.01307 0.01707 0.01798 0.02005 Eigenvalues --- 0.02282 0.02341 0.02542 0.02622 0.02875 Eigenvalues --- 0.02921 0.05385 0.05806 0.11824 0.12353 Eigenvalues --- 0.12712 0.13300 0.13386 0.14125 0.14630 Eigenvalues --- 0.16380 0.17455 0.19723 0.20966 0.21272 Eigenvalues --- 0.22156 0.22493 0.23069 0.29707 0.29964 Eigenvalues --- 0.32442 0.33678 0.34747 0.35394 0.35692 Eigenvalues --- 0.35758 0.36009 0.36395 0.42588 0.43149 Eigenvalues --- 0.45921 0.47322 0.48761 0.881411000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.95009635D-07 EMin= 1.23368898D-03 Quartic linear search produced a step of 0.01412. Iteration 1 RMS(Cart)= 0.00341844 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29419 -0.00005 0.00000 -0.00007 -0.00007 2.29412 R2 2.83892 -0.00004 0.00000 0.00002 0.00002 2.83894 R3 2.86220 -0.00002 0.00000 -0.00012 -0.00012 2.86208 R4 2.64337 -0.00004 0.00001 -0.00005 -0.00004 2.64333 R5 2.63886 -0.00004 0.00001 -0.00008 -0.00007 2.63879 R6 2.61286 0.00001 -0.00001 0.00003 0.00001 2.61287 R7 2.04324 0.00000 -0.00000 0.00000 0.00000 2.04324 R8 2.62768 0.00000 0.00001 -0.00003 -0.00002 2.62766 R9 3.62403 0.00000 0.00000 0.00004 0.00004 3.62407 R10 2.62688 -0.00001 -0.00000 -0.00002 -0.00003 2.62685 R11 2.04406 0.00000 0.00000 0.00000 0.00000 2.04407 R12 2.62690 0.00001 0.00000 0.00003 0.00003 2.62693 R13 2.04693 -0.00000 -0.00000 -0.00001 -0.00001 2.04691 R14 2.04463 0.00002 -0.00000 0.00002 0.00002 2.04465 R15 2.05561 0.00001 -0.00000 0.00002 0.00002 2.05563 R16 2.06434 -0.00000 -0.00000 0.00013 0.00012 2.06447 R17 2.06679 0.00001 -0.00000 -0.00010 -0.00011 2.06669 A1 2.10067 0.00002 0.00000 0.00003 0.00003 2.10070 A2 2.11001 0.00006 -0.00003 0.00025 0.00021 2.11023 A3 2.07243 -0.00007 0.00003 -0.00027 -0.00024 2.07219 A4 2.05638 0.00001 0.00000 -0.00018 -0.00017 2.05621 A5 2.14038 -0.00004 0.00001 0.00012 0.00013 2.14051 A6 2.08627 0.00004 -0.00001 0.00004 0.00003 2.08630 A7 2.08593 -0.00002 0.00001 -0.00004 -0.00003 2.08590 A8 2.07513 0.00001 -0.00003 0.00003 0.00000 2.07513 A9 2.12211 0.00001 0.00002 0.00001 0.00003 2.12214 A10 2.11822 0.00000 0.00000 0.00001 0.00001 2.11823 A11 2.08534 0.00000 0.00000 0.00001 0.00002 2.08536 A12 2.07963 -0.00000 -0.00001 -0.00002 -0.00003 2.07959 A13 2.07679 0.00000 -0.00000 0.00001 0.00001 2.07680 A14 2.10070 0.00001 -0.00000 0.00005 0.00005 2.10075 A15 2.10569 -0.00001 0.00000 -0.00006 -0.00006 2.10563 A16 2.10209 -0.00001 -0.00000 -0.00003 -0.00003 2.10206 A17 2.08487 0.00001 0.00000 0.00006 0.00006 2.08493 A18 2.09622 0.00000 0.00000 -0.00003 -0.00003 2.09619 A19 2.09687 -0.00001 0.00001 0.00000 0.00001 2.09688 A20 2.10280 -0.00001 0.00000 -0.00004 -0.00004 2.10276 A21 2.08346 0.00002 -0.00001 0.00004 0.00003 2.08349 A22 1.89852 0.00001 -0.00002 0.00023 0.00021 1.89873 A23 1.94244 0.00002 0.00001 -0.00079 -0.00078 1.94165 A24 1.92757 -0.00002 0.00001 0.00067 0.00068 1.92825 A25 1.91947 -0.00002 -0.00003 -0.00047 -0.00050 1.91897 A26 1.90031 0.00002 0.00001 0.00066 0.00067 1.90098 A27 1.87516 -0.00000 0.00001 -0.00026 -0.00025 1.87491 D1 -0.31416 0.00169 -0.00000 0.00000 0.00000 -0.31416 D2 2.84588 0.00108 0.00042 0.00051 0.00093 2.84682 D3 2.84004 0.00091 0.00064 -0.00081 -0.00017 2.83987 D4 -0.28310 0.00030 0.00106 -0.00030 0.00076 -0.28234 D5 0.11944 -0.00040 0.00017 -0.00928 -0.00911 0.11033 D6 2.23686 -0.00040 0.00013 -0.01022 -0.01010 2.22677 D7 -1.96512 -0.00041 0.00016 -0.01063 -0.01047 -1.97559 D8 -3.03483 0.00038 -0.00048 -0.00847 -0.00894 -3.04377 D9 -0.91741 0.00038 -0.00052 -0.00941 -0.00993 -0.92733 D10 1.16380 0.00037 -0.00049 -0.00981 -0.01030 1.15350 D11 -3.13064 -0.00031 0.00020 0.00030 0.00050 -3.13014 D12 0.01706 -0.00035 0.00021 0.00045 0.00066 0.01772 D13 -0.00691 0.00028 -0.00021 -0.00019 -0.00040 -0.00731 D14 3.14079 0.00024 -0.00020 -0.00004 -0.00024 3.14055 D15 -3.13997 0.00033 -0.00027 -0.00045 -0.00072 -3.14069 D16 -0.01008 0.00037 -0.00025 -0.00049 -0.00075 -0.01082 D17 0.02038 -0.00028 0.00016 0.00007 0.00023 0.02061 D18 -3.13291 -0.00025 0.00018 0.00003 0.00020 -3.13271 D19 -0.00702 -0.00011 0.00012 0.00022 0.00033 -0.00669 D20 3.13330 -0.00007 0.00009 0.00025 0.00033 3.13364 D21 3.12830 -0.00007 0.00011 0.00006 0.00017 3.12846 D22 -0.01456 -0.00003 0.00008 0.00009 0.00017 -0.01439 D23 0.00741 -0.00006 0.00002 -0.00011 -0.00009 0.00732 D24 -3.13731 0.00002 -0.00003 -0.00003 -0.00006 -3.13737 D25 -3.13292 -0.00010 0.00005 -0.00014 -0.00009 -3.13301 D26 0.00555 -0.00002 -0.00000 -0.00006 -0.00006 0.00549 D27 0.00624 0.00006 -0.00007 -0.00002 -0.00009 0.00614 D28 -3.14015 0.00010 -0.00009 0.00004 -0.00005 -3.14020 D29 -3.13222 -0.00002 -0.00002 -0.00010 -0.00012 -3.13234 D30 0.00457 0.00002 -0.00003 -0.00004 -0.00007 0.00450 D31 -0.02013 0.00012 -0.00002 0.00004 0.00002 -0.02012 D32 3.13302 0.00008 -0.00003 0.00008 0.00004 3.13307 D33 3.12629 0.00007 -0.00000 -0.00002 -0.00003 3.12626 D34 -0.00374 0.00004 -0.00002 0.00002 -0.00000 -0.00374 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.015270 0.001800 NO RMS Displacement 0.003418 0.001200 NO Predicted change in Energy=-4.327370D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.684479 1.695348 1.914969 2 6 0 -0.235134 0.569127 1.855773 3 6 0 1.147030 0.275259 2.365851 4 6 0 2.020669 1.353401 2.541865 5 6 0 3.305678 1.121608 2.996629 6 6 0 3.748319 -0.163142 3.291541 7 6 0 2.878166 -1.232688 3.114893 8 6 0 1.587787 -1.020331 2.643469 9 1 0 0.927472 -1.866178 2.504850 10 1 0 3.214689 -2.236555 3.343538 11 1 0 4.755850 -0.325503 3.650063 12 35 0 4.506899 2.599016 3.225106 13 1 0 1.668881 2.352082 2.322873 14 6 0 -1.057146 -0.567385 1.284374 15 1 0 -1.980016 -0.161448 0.875938 16 1 0 -0.507608 -1.100766 0.505269 17 1 0 -1.303653 -1.291845 2.065686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.213997 0.000000 3 C 2.361011 1.502303 0.000000 4 C 2.797812 2.484844 1.398791 0.000000 5 C 4.173789 3.760868 2.402903 1.382673 0.000000 6 C 4.999864 4.297155 2.795675 2.417994 1.390499 7 C 4.765045 3.811110 2.414912 2.784156 2.395718 8 C 3.615082 2.543596 1.396386 2.415019 2.768352 9 H 3.953582 2.775547 2.157146 3.400314 3.850269 10 H 5.718758 4.688985 3.397101 3.867319 3.377260 11 H 6.057357 5.378639 3.877331 3.395296 2.150373 12 Br 5.429870 5.336890 4.174552 2.863514 1.917777 13 H 2.477093 2.649978 2.141814 1.081238 2.155717 14 C 2.378338 1.514550 2.595772 3.839746 4.981841 15 H 2.491123 2.130360 3.491271 4.590813 5.837989 16 H 3.136366 2.164867 2.844827 4.069748 5.068231 17 H 3.054409 2.156158 2.924340 4.274949 5.285579 6 7 8 9 10 6 C 0.000000 7 C 1.390072 0.000000 8 C 2.413021 1.390113 0.000000 9 H 3.387682 2.139783 1.081983 0.000000 10 H 2.141613 1.083178 2.148513 2.464131 0.000000 11 H 1.081674 2.152926 3.395974 4.282718 2.474117 12 Br 2.865201 4.164958 4.686064 5.767931 5.006654 13 H 3.404222 3.865261 3.388588 4.286784 4.948421 14 C 5.223468 4.390912 3.007984 2.667420 5.027411 15 H 6.216829 5.455493 4.073213 3.743386 6.113925 16 H 5.172559 4.276799 2.994837 2.577524 4.816771 17 H 5.319691 4.311838 2.961077 2.345345 4.789656 11 12 13 14 15 11 H 0.000000 12 Br 2.965700 0.000000 13 H 4.296541 2.988201 0.000000 14 C 6.280598 6.689628 4.127104 0.000000 15 H 7.286602 7.430937 4.661106 1.087794 0.000000 16 H 6.180190 6.799352 4.467992 1.092470 1.785412 17 H 6.337322 7.088411 4.709598 1.093643 1.775039 16 17 16 H 0.000000 17 H 1.762128 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0387741 0.4686547 0.3841142 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8027127081 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.78D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000831 -0.001389 -0.000612 Rot= 1.000000 0.000232 0.000107 0.000122 Ang= 0.03 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) = -2958.54903830 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000756484 0.000398795 -0.001826331 2 6 -0.001309403 -0.000486055 0.003268476 3 6 0.001110835 -0.000095931 -0.003045308 4 6 -0.000558821 0.000187811 0.001605099 5 6 0.000002762 0.000003786 0.000000818 6 6 -0.000001874 -0.000003430 0.000002941 7 6 0.000002196 -0.000000619 -0.000003571 8 6 -0.000002614 0.000002857 0.000000065 9 1 -0.000004308 -0.000002622 -0.000003634 10 1 0.000001324 -0.000001089 0.000000581 11 1 0.000000043 -0.000000310 -0.000001236 12 35 -0.000001504 -0.000000815 -0.000000794 13 1 0.000001865 -0.000000571 -0.000000226 14 6 0.000009024 -0.000000690 0.000002551 15 1 -0.000001276 0.000000985 0.000000923 16 1 0.000001509 -0.000000651 -0.000001451 17 1 -0.000006242 -0.000001454 0.000001097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003268476 RMS 0.000768775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001705905 RMS 0.000295599 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.94D-07 DEPred=-4.33D-07 R= 9.11D-01 Trust test= 9.11D-01 RLast= 2.42D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00138 0.01293 0.01707 0.01797 0.02002 Eigenvalues --- 0.02282 0.02341 0.02547 0.02622 0.02873 Eigenvalues --- 0.02926 0.05393 0.05808 0.11810 0.12356 Eigenvalues --- 0.12709 0.13307 0.13412 0.14124 0.14632 Eigenvalues --- 0.16380 0.17360 0.19646 0.20947 0.21214 Eigenvalues --- 0.22154 0.22493 0.23068 0.29659 0.29969 Eigenvalues --- 0.32391 0.33676 0.34739 0.35393 0.35693 Eigenvalues --- 0.35759 0.36010 0.36348 0.42509 0.43061 Eigenvalues --- 0.45921 0.47322 0.48762 0.881301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.83712904D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90340 0.09660 Iteration 1 RMS(Cart)= 0.00037227 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29412 0.00000 0.00001 -0.00001 0.00000 2.29412 R2 2.83894 -0.00000 -0.00000 -0.00001 -0.00001 2.83893 R3 2.86208 -0.00000 0.00001 -0.00000 0.00001 2.86209 R4 2.64333 -0.00000 0.00000 -0.00002 -0.00001 2.64332 R5 2.63879 -0.00000 0.00001 -0.00001 0.00000 2.63879 R6 2.61287 0.00000 -0.00000 0.00001 0.00001 2.61288 R7 2.04324 -0.00000 -0.00000 -0.00000 -0.00000 2.04324 R8 2.62766 0.00001 0.00000 0.00001 0.00001 2.62767 R9 3.62407 -0.00000 -0.00000 -0.00001 -0.00001 3.62406 R10 2.62685 0.00000 0.00000 0.00000 0.00000 2.62686 R11 2.04407 -0.00000 -0.00000 -0.00000 -0.00000 2.04407 R12 2.62693 0.00000 -0.00000 0.00000 -0.00000 2.62693 R13 2.04691 0.00000 0.00000 0.00000 0.00000 2.04691 R14 2.04465 0.00001 -0.00000 0.00001 0.00001 2.04466 R15 2.05563 0.00000 -0.00000 0.00001 0.00001 2.05564 R16 2.06447 0.00000 -0.00001 0.00000 -0.00001 2.06446 R17 2.06669 0.00000 0.00001 0.00001 0.00002 2.06670 A1 2.10070 -0.00000 -0.00000 0.00004 0.00003 2.10073 A2 2.11023 0.00001 -0.00002 0.00000 -0.00002 2.11021 A3 2.07219 -0.00000 0.00002 -0.00004 -0.00002 2.07217 A4 2.05621 0.00001 0.00002 0.00006 0.00008 2.05628 A5 2.14051 -0.00002 -0.00001 -0.00009 -0.00010 2.14041 A6 2.08630 0.00002 -0.00000 0.00003 0.00002 2.08633 A7 2.08590 -0.00001 0.00000 -0.00002 -0.00002 2.08588 A8 2.07513 0.00001 -0.00000 0.00002 0.00002 2.07515 A9 2.12214 0.00000 -0.00000 -0.00000 -0.00000 2.12214 A10 2.11823 -0.00000 -0.00000 0.00000 0.00000 2.11823 A11 2.08536 -0.00000 -0.00000 -0.00000 -0.00000 2.08536 A12 2.07959 0.00000 0.00000 0.00000 0.00000 2.07960 A13 2.07680 0.00000 -0.00000 0.00001 0.00001 2.07681 A14 2.10075 -0.00000 -0.00001 -0.00000 -0.00001 2.10075 A15 2.10563 -0.00000 0.00001 -0.00001 -0.00001 2.10563 A16 2.10206 -0.00000 0.00000 -0.00002 -0.00001 2.10205 A17 2.08493 0.00000 -0.00001 0.00000 -0.00000 2.08492 A18 2.09619 0.00000 0.00000 0.00002 0.00002 2.09621 A19 2.09688 -0.00000 -0.00000 -0.00000 -0.00000 2.09688 A20 2.10276 0.00000 0.00000 -0.00003 -0.00003 2.10273 A21 2.08349 0.00000 -0.00000 0.00003 0.00003 2.08351 A22 1.89873 -0.00000 -0.00002 -0.00001 -0.00003 1.89869 A23 1.94165 -0.00000 0.00008 0.00002 0.00009 1.94175 A24 1.92825 0.00000 -0.00007 0.00001 -0.00006 1.92819 A25 1.91897 0.00000 0.00005 -0.00002 0.00003 1.91900 A26 1.90098 -0.00000 -0.00006 -0.00002 -0.00008 1.90090 A27 1.87491 0.00000 0.00002 0.00002 0.00005 1.87496 D1 -0.31416 0.00171 -0.00000 0.00000 0.00000 -0.31416 D2 2.84682 0.00109 -0.00009 0.00015 0.00006 2.84687 D3 2.83987 0.00091 0.00002 0.00006 0.00007 2.83994 D4 -0.28234 0.00029 -0.00007 0.00020 0.00013 -0.28221 D5 0.11033 -0.00040 0.00088 0.00004 0.00092 0.11125 D6 2.22677 -0.00040 0.00098 0.00001 0.00099 2.22776 D7 -1.97559 -0.00040 0.00101 0.00006 0.00107 -1.97452 D8 -3.04377 0.00040 0.00086 -0.00002 0.00084 -3.04292 D9 -0.92733 0.00040 0.00096 -0.00004 0.00092 -0.92642 D10 1.15350 0.00040 0.00099 0.00000 0.00100 1.15449 D11 -3.13014 -0.00031 -0.00005 0.00008 0.00004 -3.13010 D12 0.01772 -0.00035 -0.00006 0.00006 -0.00000 0.01772 D13 -0.00731 0.00029 0.00004 -0.00006 -0.00002 -0.00733 D14 3.14055 0.00024 0.00002 -0.00008 -0.00006 3.14049 D15 -3.14069 0.00034 0.00007 -0.00011 -0.00004 -3.14073 D16 -0.01082 0.00038 0.00007 -0.00007 0.00000 -0.01082 D17 0.02061 -0.00029 -0.00002 0.00004 0.00001 0.02062 D18 -3.13271 -0.00025 -0.00002 0.00008 0.00006 -3.13265 D19 -0.00669 -0.00011 -0.00003 0.00003 0.00000 -0.00669 D20 3.13364 -0.00008 -0.00003 -0.00000 -0.00003 3.13361 D21 3.12846 -0.00007 -0.00002 0.00006 0.00004 3.12851 D22 -0.01439 -0.00004 -0.00002 0.00002 0.00001 -0.01439 D23 0.00732 -0.00006 0.00001 0.00001 0.00002 0.00734 D24 -3.13737 0.00002 0.00001 -0.00003 -0.00003 -3.13739 D25 -3.13301 -0.00009 0.00001 0.00004 0.00005 -3.13295 D26 0.00549 -0.00002 0.00001 0.00000 0.00001 0.00550 D27 0.00614 0.00006 0.00001 -0.00003 -0.00002 0.00612 D28 -3.14020 0.00010 0.00000 -0.00002 -0.00002 -3.14022 D29 -3.13234 -0.00002 0.00001 0.00001 0.00002 -3.13232 D30 0.00450 0.00002 0.00001 0.00002 0.00003 0.00452 D31 -0.02012 0.00012 -0.00000 0.00001 0.00001 -0.02011 D32 3.13307 0.00008 -0.00000 -0.00003 -0.00003 3.13303 D33 3.12626 0.00008 0.00000 0.00000 0.00000 3.12626 D34 -0.00374 0.00004 0.00000 -0.00004 -0.00004 -0.00378 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001375 0.001800 YES RMS Displacement 0.000372 0.001200 YES Predicted change in Energy=-1.152316D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.214 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5023 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3988 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3964 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3827 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3905 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3901 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.082 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0878 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0925 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0936 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3612 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.907 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.7278 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8121 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6424 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5363 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5133 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.8961 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.5896 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3656 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4824 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.152 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9916 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3643 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6438 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4392 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4574 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1028 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1425 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4792 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3749 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7889 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.2484 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.4806 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.949 -DE/DX = 0.0 ! ! A26 A(15,14,17) 108.9181 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4246 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -18.0001 -DE/DX = 0.0017 ! ! D2 D(1,2,3,8) 163.1107 -DE/DX = 0.0011 ! ! D3 D(14,2,3,4) 162.7124 -DE/DX = 0.0009 ! ! D4 D(14,2,3,8) -16.1768 -DE/DX = 0.0003 ! ! D5 D(1,2,14,15) 6.3214 -DE/DX = -0.0004 ! ! D6 D(1,2,14,16) 127.5843 -DE/DX = -0.0004 ! ! D7 D(1,2,14,17) -113.193 -DE/DX = -0.0004 ! ! D8 D(3,2,14,15) -174.3952 -DE/DX = 0.0004 ! ! D9 D(3,2,14,16) -53.1323 -DE/DX = 0.0004 ! ! D10 D(3,2,14,17) 66.0905 -DE/DX = 0.0004 ! ! D11 D(2,3,4,5) -179.3438 -DE/DX = -0.0003 ! ! D12 D(2,3,4,13) 1.0152 -DE/DX = -0.0004 ! ! D13 D(8,3,4,5) -0.4188 -DE/DX = 0.0003 ! ! D14 D(8,3,4,13) 179.9402 -DE/DX = 0.0002 ! ! D15 D(2,3,8,7) -179.9485 -DE/DX = 0.0003 ! ! D16 D(2,3,8,9) -0.6201 -DE/DX = 0.0004 ! ! D17 D(4,3,8,7) 1.1808 -DE/DX = -0.0003 ! ! D18 D(4,3,8,9) -179.4909 -DE/DX = -0.0003 ! ! D19 D(3,4,5,6) -0.3833 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.5442 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.2477 -DE/DX = -0.0001 ! ! D22 D(13,4,5,12) -0.8247 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.4196 -DE/DX = -0.0001 ! ! D24 D(4,5,6,11) -179.7579 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.5081 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.3144 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.352 -DE/DX = 0.0001 ! ! D28 D(5,6,7,10) -179.9203 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.4699 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.2577 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -1.1526 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 179.5116 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.1215 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.2142 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01375984 RMS(Int)= 0.00897669 Iteration 2 RMS(Cart)= 0.00021221 RMS(Int)= 0.00897558 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00897558 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897558 Iteration 1 RMS(Cart)= 0.00787619 RMS(Int)= 0.00514268 Iteration 2 RMS(Cart)= 0.00451084 RMS(Int)= 0.00573728 Iteration 3 RMS(Cart)= 0.00258356 RMS(Int)= 0.00651573 Iteration 4 RMS(Cart)= 0.00147981 RMS(Int)= 0.00705930 Iteration 5 RMS(Cart)= 0.00084764 RMS(Int)= 0.00739522 Iteration 6 RMS(Cart)= 0.00048555 RMS(Int)= 0.00759454 Iteration 7 RMS(Cart)= 0.00027813 RMS(Int)= 0.00771079 Iteration 8 RMS(Cart)= 0.00015932 RMS(Int)= 0.00777803 Iteration 9 RMS(Cart)= 0.00009127 RMS(Int)= 0.00781676 Iteration 10 RMS(Cart)= 0.00005228 RMS(Int)= 0.00783900 Iteration 11 RMS(Cart)= 0.00002995 RMS(Int)= 0.00785177 Iteration 12 RMS(Cart)= 0.00001716 RMS(Int)= 0.00785909 Iteration 13 RMS(Cart)= 0.00000983 RMS(Int)= 0.00786329 Iteration 14 RMS(Cart)= 0.00000563 RMS(Int)= 0.00786569 Iteration 15 RMS(Cart)= 0.00000322 RMS(Int)= 0.00786707 Iteration 16 RMS(Cart)= 0.00000185 RMS(Int)= 0.00786786 Iteration 17 RMS(Cart)= 0.00000106 RMS(Int)= 0.00786831 Iteration 18 RMS(Cart)= 0.00000061 RMS(Int)= 0.00786857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.650815 1.708176 1.839780 2 6 0 -0.229869 0.569308 1.844048 3 6 0 1.157325 0.273843 2.339337 4 6 0 2.020852 1.354819 2.545598 5 6 0 3.302646 1.123752 3.009778 6 6 0 3.749118 -0.162431 3.292453 7 6 0 2.884826 -1.233607 3.097854 8 6 0 1.597904 -1.021833 2.616848 9 1 0 0.940687 -1.868496 2.468731 10 1 0 3.222485 -2.238063 3.322215 11 1 0 4.753660 -0.324174 3.659550 12 35 0 4.492726 2.604563 3.272207 13 1 0 1.664708 2.354767 2.339794 14 6 0 -1.069831 -0.571578 1.308448 15 1 0 -1.983792 -0.163640 0.882307 16 1 0 -0.526990 -1.141222 0.550513 17 1 0 -1.332237 -1.264184 2.113228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214181 0.000000 3 C 2.361407 1.502305 0.000000 4 C 2.785829 2.484944 1.398833 0.000000 5 C 4.164169 3.760984 2.402964 1.382697 0.000000 6 C 4.996883 4.297169 2.795739 2.418004 1.390506 7 C 4.768395 3.811018 2.414956 2.784132 2.395719 8 C 3.621260 2.543561 1.396387 2.415044 2.768406 9 H 3.964977 2.775485 2.157148 3.400357 3.850341 10 H 5.724759 4.688822 3.397146 3.867280 3.377253 11 H 6.053954 5.378654 3.877397 3.395312 2.150380 12 Br 5.413997 5.337116 4.174614 2.863561 1.917801 13 H 2.455552 2.650104 2.141888 1.081244 2.155718 14 C 2.378059 1.514603 2.595706 3.846279 4.988709 15 H 2.489434 2.130353 3.490121 4.594500 5.842084 16 H 3.129954 2.165046 2.835351 4.086818 5.083719 17 H 3.061705 2.156238 2.935059 4.276603 5.290386 6 7 8 9 10 6 C 0.000000 7 C 1.390068 0.000000 8 C 2.413034 1.390102 0.000000 9 H 3.387692 2.139756 1.081994 0.000000 10 H 2.141606 1.083181 2.148492 2.464064 0.000000 11 H 1.081677 2.152931 3.395990 4.282726 2.474118 12 Br 2.865244 4.165008 4.686175 5.768086 5.006699 13 H 3.404205 3.865200 3.388606 4.286814 4.948323 14 C 5.227422 4.390850 3.005237 2.659029 5.025575 15 H 6.218928 5.454990 4.071078 3.738429 6.112421 16 H 5.173139 4.258869 2.966339 2.522412 4.789984 17 H 5.331473 4.330594 2.982968 2.378605 4.812025 11 12 13 14 15 11 H 0.000000 12 Br 2.965741 0.000000 13 H 4.296522 2.988224 0.000000 14 C 6.285056 6.699721 4.135803 0.000000 15 H 7.289177 7.437732 4.666711 1.087812 0.000000 16 H 6.182146 6.829061 4.497444 1.092536 1.785505 17 H 6.349242 7.088063 4.704234 1.093724 1.775073 16 17 16 H 0.000000 17 H 1.762277 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0424398 0.4691178 0.3837766 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8718733653 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.74D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.049908 0.021278 -0.036838 Rot= 0.999985 -0.002448 0.004807 -0.000959 Ang= -0.63 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) = -2958.54925239 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000293858 -0.000286352 0.000537046 2 6 0.001486057 0.000682620 -0.003754530 3 6 -0.000661604 0.000129051 0.001769007 4 6 0.000191362 0.000066972 0.000525672 5 6 -0.000179753 0.000056858 -0.000191247 6 6 -0.000065546 -0.000086067 0.000165898 7 6 0.000128023 -0.000085741 -0.000153392 8 6 0.000189591 -0.000037607 -0.000557937 9 1 0.000015598 -0.000002888 -0.000059630 10 1 0.000025179 -0.000001521 -0.000042521 11 1 0.000009402 -0.000013031 -0.000017358 12 35 0.000007316 0.000002778 0.000046087 13 1 -0.000044056 -0.000088166 -0.000110693 14 6 -0.000803891 -0.000366193 0.001884369 15 1 0.000055129 0.000015868 0.000021316 16 1 0.000072028 0.000295321 0.000067607 17 1 -0.000130979 -0.000281904 -0.000129695 ------------------------------------------------------------------- Cartesian Forces: Max 0.003754530 RMS 0.000716916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001344076 RMS 0.000281629 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00138 0.01295 0.01706 0.01797 0.02002 Eigenvalues --- 0.02282 0.02341 0.02547 0.02622 0.02872 Eigenvalues --- 0.02927 0.05393 0.05808 0.11811 0.12358 Eigenvalues --- 0.12709 0.13307 0.13411 0.14125 0.14632 Eigenvalues --- 0.16380 0.17341 0.19646 0.20949 0.21211 Eigenvalues --- 0.22160 0.22486 0.23059 0.29647 0.29970 Eigenvalues --- 0.32396 0.33676 0.34738 0.35389 0.35692 Eigenvalues --- 0.35759 0.36010 0.36349 0.42512 0.43060 Eigenvalues --- 0.45919 0.47322 0.48762 0.881301000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.59152266D-04 EMin= 1.38368996D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02362178 RMS(Int)= 0.00030773 Iteration 2 RMS(Cart)= 0.00071992 RMS(Int)= 0.00006315 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00006315 Iteration 1 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000153 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29447 -0.00017 0.00000 0.00000 0.00000 2.29447 R2 2.83894 0.00011 0.00000 0.00026 0.00026 2.83920 R3 2.86218 0.00005 0.00000 0.00003 0.00003 2.86221 R4 2.64341 0.00003 0.00000 0.00037 0.00039 2.64380 R5 2.63879 0.00006 0.00000 0.00020 0.00022 2.63901 R6 2.61292 -0.00013 0.00000 -0.00062 -0.00063 2.61229 R7 2.04326 -0.00005 0.00000 -0.00006 -0.00006 2.04320 R8 2.62768 0.00012 0.00000 0.00038 0.00036 2.62804 R9 3.62412 0.00001 0.00000 0.00014 0.00014 3.62426 R10 2.62685 -0.00006 0.00000 -0.00021 -0.00022 2.62662 R11 2.04407 0.00000 0.00000 0.00002 0.00002 2.04409 R12 2.62691 0.00002 0.00000 0.00015 0.00015 2.62706 R13 2.04692 0.00000 0.00000 -0.00001 -0.00001 2.04691 R14 2.04467 0.00000 0.00000 -0.00019 -0.00019 2.04449 R15 2.05567 -0.00005 0.00000 -0.00012 -0.00012 2.05555 R16 2.06459 -0.00017 0.00000 0.00009 0.00009 2.06468 R17 2.06684 0.00011 0.00000 -0.00031 -0.00031 2.06653 A1 2.10106 0.00014 0.00000 0.00054 0.00025 2.10131 A2 2.10950 -0.00013 0.00000 -0.00120 -0.00149 2.10802 A3 2.07205 0.00003 0.00000 0.00207 0.00178 2.07383 A4 2.05629 0.00026 0.00000 0.00044 0.00029 2.05659 A5 2.14046 -0.00021 0.00000 0.00044 0.00029 2.14075 A6 2.08628 -0.00005 0.00000 -0.00040 -0.00049 2.08579 A7 2.08591 -0.00001 0.00000 0.00027 0.00028 2.08619 A8 2.07518 -0.00010 0.00000 -0.00137 -0.00138 2.07380 A9 2.12210 0.00011 0.00000 0.00110 0.00109 2.12319 A10 2.11820 0.00004 0.00000 0.00006 0.00005 2.11826 A11 2.08537 0.00001 0.00000 0.00029 0.00029 2.08566 A12 2.07961 -0.00005 0.00000 -0.00035 -0.00035 2.07927 A13 2.07679 0.00001 0.00000 0.00009 0.00007 2.07686 A14 2.10075 0.00000 0.00000 -0.00003 -0.00002 2.10073 A15 2.10564 -0.00002 0.00000 -0.00006 -0.00005 2.10559 A16 2.10210 -0.00007 0.00000 -0.00021 -0.00021 2.10189 A17 2.08492 0.00002 0.00000 0.00009 0.00009 2.08500 A18 2.09617 0.00004 0.00000 0.00012 0.00012 2.09629 A19 2.09696 0.00007 0.00000 0.00031 0.00034 2.09730 A20 2.10275 -0.00004 0.00000 0.00023 0.00022 2.10296 A21 2.08344 -0.00003 0.00000 -0.00053 -0.00055 2.08290 A22 1.89863 -0.00008 0.00000 -0.00106 -0.00107 1.89757 A23 1.94177 -0.00047 0.00000 -0.00049 -0.00049 1.94128 A24 1.92821 0.00058 0.00000 0.00174 0.00174 1.92996 A25 1.91901 0.00009 0.00000 -0.00254 -0.00254 1.91647 A26 1.90091 -0.00010 0.00000 0.00180 0.00180 1.90271 A27 1.87496 -0.00002 0.00000 0.00060 0.00060 1.87556 D1 -0.20944 0.00004 0.00000 0.00000 -0.00000 -0.20944 D2 2.91349 0.00023 0.00000 0.03033 0.03033 2.94382 D3 2.89593 0.00115 0.00000 0.04444 0.04446 2.94039 D4 -0.26432 0.00134 0.00000 0.07477 0.07479 -0.18953 D5 0.08676 0.00065 0.00000 0.00110 0.00109 0.08785 D6 2.20325 0.00042 0.00000 -0.00307 -0.00308 2.20017 D7 -1.99899 0.00047 0.00000 -0.00149 -0.00150 -2.00050 D8 -3.01843 -0.00048 0.00000 -0.04360 -0.04358 -3.06201 D9 -0.90193 -0.00071 0.00000 -0.04777 -0.04776 -0.94969 D10 1.17900 -0.00066 0.00000 -0.04619 -0.04618 1.13283 D11 3.13382 0.00009 0.00000 0.01466 0.01465 -3.13471 D12 -0.00407 0.00008 0.00000 0.01501 0.01501 0.01093 D13 0.01028 -0.00009 0.00000 -0.01470 -0.01470 -0.00441 D14 -3.12761 -0.00011 0.00000 -0.01435 -0.01434 3.14123 D15 -3.11980 -0.00016 0.00000 -0.02001 -0.02000 -3.13980 D16 0.01229 -0.00008 0.00000 -0.01844 -0.01844 -0.00615 D17 0.00282 0.00004 0.00000 0.01083 0.01082 0.01365 D18 3.13492 0.00012 0.00000 0.01240 0.01239 -3.13588 D19 -0.01365 0.00005 0.00000 0.00867 0.00867 -0.00498 D20 3.12884 0.00006 0.00000 0.00660 0.00660 3.13545 D21 3.12414 0.00007 0.00000 0.00830 0.00830 3.13244 D22 -0.01655 0.00007 0.00000 0.00624 0.00624 -0.01031 D23 0.00367 0.00004 0.00000 0.00142 0.00142 0.00509 D24 -3.13629 -0.00003 0.00000 -0.00258 -0.00258 -3.13886 D25 -3.13882 0.00004 0.00000 0.00347 0.00347 -3.13535 D26 0.00441 -0.00004 0.00000 -0.00052 -0.00052 0.00389 D27 0.00969 -0.00010 0.00000 -0.00542 -0.00542 0.00427 D28 -3.13418 -0.00008 0.00000 -0.00632 -0.00632 -3.14050 D29 -3.13355 -0.00002 0.00000 -0.00141 -0.00141 -3.13496 D30 0.00577 -0.00001 0.00000 -0.00232 -0.00232 0.00345 D31 -0.01292 0.00006 0.00000 -0.00073 -0.00073 -0.01364 D32 3.13807 -0.00002 0.00000 -0.00228 -0.00228 3.13579 D33 3.13096 0.00004 0.00000 0.00019 0.00019 3.13115 D34 -0.00123 -0.00004 0.00000 -0.00137 -0.00137 -0.00260 Item Value Threshold Converged? Maximum Force 0.001337 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.096612 0.001800 NO RMS Displacement 0.023586 0.001200 NO Predicted change in Energy=-1.318801D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.634722 1.713416 1.788655 2 6 0 -0.217705 0.573326 1.811682 3 6 0 1.158860 0.277828 2.336162 4 6 0 2.022535 1.357679 2.548977 5 6 0 3.300081 1.125182 3.023062 6 6 0 3.746252 -0.162568 3.299963 7 6 0 2.886394 -1.233780 3.087576 8 6 0 1.601917 -1.019816 2.600811 9 1 0 0.949161 -1.866894 2.436901 10 1 0 3.225738 -2.239898 3.301689 11 1 0 4.748471 -0.325632 3.672806 12 35 0 4.486748 2.605268 3.304854 13 1 0 1.668121 2.357576 2.340114 14 6 0 -1.075618 -0.575799 1.324283 15 1 0 -1.996573 -0.172384 0.909201 16 1 0 -0.554404 -1.164594 0.565735 17 1 0 -1.321853 -1.248910 2.150217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214182 0.000000 3 C 2.361697 1.502441 0.000000 4 C 2.786692 2.485455 1.399037 0.000000 5 C 4.165628 3.761224 2.403055 1.382366 0.000000 6 C 4.999629 4.297612 2.795972 2.417919 1.390698 7 C 4.771941 3.811688 2.415358 2.784242 2.395830 8 C 3.623908 2.543982 1.396502 2.414972 2.768226 9 H 3.968316 2.776175 2.157302 3.400377 3.850056 10 H 5.728972 4.689526 3.397524 3.867407 3.377414 11 H 6.056939 5.379109 3.877640 3.395182 2.150549 12 Br 5.415137 5.337623 4.174947 2.863594 1.917874 13 H 2.454003 2.649363 2.141195 1.081215 2.156040 14 C 2.377086 1.514616 2.597204 3.851853 4.992588 15 H 2.486829 2.129538 3.492230 4.602520 5.848644 16 H 3.128087 2.164744 2.854867 4.115304 5.112591 17 H 3.062393 2.157381 2.918808 4.258902 5.268818 6 7 8 9 10 6 C 0.000000 7 C 1.389949 0.000000 8 C 2.412853 1.390181 0.000000 9 H 3.387229 2.139412 1.081896 0.000000 10 H 2.141550 1.083177 2.148634 2.463695 0.000000 11 H 1.081687 2.152802 3.395861 4.282255 2.474037 12 Br 2.865184 4.164929 4.686060 5.767850 5.006575 13 H 3.404565 3.865323 3.388085 4.286306 4.948491 14 C 5.227284 4.386306 2.999311 2.646616 5.018070 15 H 6.220601 5.451170 4.065565 3.725934 6.105011 16 H 5.193814 4.266563 2.968538 2.501039 4.788654 17 H 5.309212 4.311405 2.967145 2.370991 4.794636 11 12 13 14 15 11 H 0.000000 12 Br 2.965479 0.000000 13 H 4.297002 2.989437 0.000000 14 C 6.284756 6.706845 4.143031 0.000000 15 H 7.290859 7.449024 4.677413 1.087748 0.000000 16 H 6.203083 6.864973 4.526999 1.092583 1.783901 17 H 6.326101 7.065955 4.688576 1.093561 1.776028 16 17 16 H 0.000000 17 H 1.762574 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0467163 0.4688363 0.3833341 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8244332451 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.72D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.038789 0.012160 -0.026927 Rot= 0.999992 -0.001109 0.003805 -0.000145 Ang= -0.45 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 Symmetry not 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) = -2958.54938405 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000516506 0.000139664 -0.001191207 2 6 -0.000861146 -0.000119452 0.002085648 3 6 0.000711680 -0.000097213 -0.001921822 4 6 -0.000387177 0.000088451 0.001022264 5 6 -0.000000076 -0.000014854 -0.000005229 6 6 0.000012703 -0.000004919 -0.000006730 7 6 -0.000010508 0.000009809 0.000007628 8 6 0.000003142 0.000006961 -0.000021104 9 1 -0.000001619 0.000002892 0.000005984 10 1 -0.000000211 0.000002286 -0.000004555 11 1 -0.000001030 0.000005068 0.000003659 12 35 0.000000138 0.000005477 0.000005231 13 1 0.000005291 0.000000687 0.000004160 14 6 -0.000025855 -0.000014006 0.000007242 15 1 0.000006626 -0.000001585 0.000002566 16 1 -0.000009707 0.000003083 0.000003223 17 1 0.000041241 -0.000012348 0.000003040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002085648 RMS 0.000489648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001095250 RMS 0.000190121 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.32D-04 DEPred=-1.32D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 9.2871D-01 3.9167D-01 Trust test= 9.98D-01 RLast= 1.31D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00137 0.01300 0.01709 0.01798 0.02005 Eigenvalues --- 0.02282 0.02342 0.02544 0.02621 0.02874 Eigenvalues --- 0.02917 0.05398 0.05806 0.11810 0.12355 Eigenvalues --- 0.12710 0.13306 0.13424 0.14127 0.14632 Eigenvalues --- 0.16380 0.17357 0.19647 0.20948 0.21212 Eigenvalues --- 0.22158 0.22492 0.23067 0.29660 0.29971 Eigenvalues --- 0.32399 0.33676 0.34739 0.35393 0.35692 Eigenvalues --- 0.35759 0.36010 0.36349 0.42512 0.43062 Eigenvalues --- 0.45920 0.47323 0.48762 0.881271000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.64934934D-07 EMin= 1.37304341D-03 Quartic linear search produced a step of 0.01871. Iteration 1 RMS(Cart)= 0.00329280 RMS(Int)= 0.00001297 Iteration 2 RMS(Cart)= 0.00001340 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29447 -0.00002 0.00000 -0.00005 -0.00005 2.29442 R2 2.83920 -0.00001 0.00000 0.00007 0.00008 2.83928 R3 2.86221 0.00001 0.00000 -0.00004 -0.00004 2.86217 R4 2.64380 -0.00001 0.00001 -0.00000 0.00000 2.64380 R5 2.63901 -0.00002 0.00000 -0.00003 -0.00002 2.63898 R6 2.61229 0.00000 -0.00001 0.00001 0.00000 2.61230 R7 2.04320 -0.00000 -0.00000 -0.00001 -0.00001 2.04319 R8 2.62804 -0.00001 0.00001 -0.00003 -0.00002 2.62802 R9 3.62426 0.00001 0.00000 0.00003 0.00003 3.62429 R10 2.62662 -0.00000 -0.00000 -0.00001 -0.00002 2.62660 R11 2.04409 -0.00000 0.00000 -0.00000 -0.00000 2.04409 R12 2.62706 -0.00000 0.00000 0.00001 0.00001 2.62707 R13 2.04691 -0.00000 -0.00000 -0.00001 -0.00001 2.04690 R14 2.04449 -0.00000 -0.00000 -0.00003 -0.00003 2.04445 R15 2.05555 -0.00001 -0.00000 -0.00004 -0.00004 2.05551 R16 2.06468 -0.00001 0.00000 0.00010 0.00011 2.06479 R17 2.06653 0.00000 -0.00001 -0.00011 -0.00012 2.06641 A1 2.10131 0.00000 0.00000 -0.00006 -0.00006 2.10125 A2 2.10802 0.00006 -0.00003 0.00030 0.00027 2.10829 A3 2.07383 -0.00006 0.00003 -0.00024 -0.00021 2.07362 A4 2.05659 0.00000 0.00001 -0.00016 -0.00016 2.05643 A5 2.14075 -0.00000 0.00001 0.00022 0.00022 2.14097 A6 2.08579 0.00000 -0.00001 -0.00006 -0.00007 2.08572 A7 2.08619 -0.00000 0.00001 0.00004 0.00004 2.08623 A8 2.07380 0.00001 -0.00003 0.00005 0.00002 2.07382 A9 2.12319 -0.00001 0.00002 -0.00008 -0.00006 2.12312 A10 2.11826 0.00000 0.00000 0.00003 0.00003 2.11828 A11 2.08566 -0.00000 0.00001 -0.00004 -0.00003 2.08563 A12 2.07927 0.00000 -0.00001 0.00001 0.00001 2.07927 A13 2.07686 -0.00001 0.00000 -0.00007 -0.00007 2.07679 A14 2.10073 0.00000 -0.00000 0.00002 0.00002 2.10075 A15 2.10559 0.00001 -0.00000 0.00005 0.00005 2.10564 A16 2.10189 0.00001 -0.00000 0.00005 0.00004 2.10193 A17 2.08500 -0.00000 0.00000 0.00001 0.00002 2.08502 A18 2.09629 -0.00000 0.00000 -0.00006 -0.00006 2.09623 A19 2.09730 -0.00000 0.00001 0.00002 0.00003 2.09732 A20 2.10296 -0.00000 0.00000 0.00005 0.00006 2.10302 A21 2.08290 0.00000 -0.00001 -0.00008 -0.00009 2.08281 A22 1.89757 0.00001 -0.00002 0.00023 0.00021 1.89778 A23 1.94128 0.00001 -0.00001 -0.00083 -0.00084 1.94044 A24 1.92996 -0.00003 0.00003 0.00055 0.00058 1.93054 A25 1.91647 -0.00000 -0.00005 -0.00023 -0.00028 1.91619 A26 1.90271 0.00002 0.00003 0.00067 0.00070 1.90340 A27 1.87556 -0.00001 0.00001 -0.00036 -0.00035 1.87521 D1 -0.20944 0.00110 -0.00000 0.00000 0.00000 -0.20944 D2 2.94382 0.00070 0.00057 0.00027 0.00084 2.94466 D3 2.94039 0.00060 0.00083 -0.00076 0.00007 2.94046 D4 -0.18953 0.00020 0.00140 -0.00049 0.00091 -0.18862 D5 0.08785 -0.00026 0.00002 -0.00876 -0.00874 0.07911 D6 2.20017 -0.00025 -0.00006 -0.00941 -0.00947 2.19070 D7 -2.00050 -0.00028 -0.00003 -0.01005 -0.01008 -2.01057 D8 -3.06201 0.00024 -0.00082 -0.00799 -0.00881 -3.07082 D9 -0.94969 0.00024 -0.00089 -0.00865 -0.00955 -0.95924 D10 1.13283 0.00022 -0.00086 -0.00929 -0.01015 1.12268 D11 -3.13471 -0.00020 0.00027 0.00020 0.00047 -3.13424 D12 0.01093 -0.00022 0.00028 0.00033 0.00061 0.01154 D13 -0.00441 0.00018 -0.00028 -0.00006 -0.00034 -0.00475 D14 3.14123 0.00016 -0.00027 0.00007 -0.00020 3.14103 D15 -3.13980 0.00022 -0.00037 -0.00026 -0.00063 -3.14044 D16 -0.00615 0.00024 -0.00035 -0.00039 -0.00073 -0.00688 D17 0.01365 -0.00018 0.00020 0.00002 0.00022 0.01387 D18 -3.13588 -0.00017 0.00023 -0.00011 0.00012 -3.13575 D19 -0.00498 -0.00007 0.00016 0.00011 0.00027 -0.00471 D20 3.13545 -0.00004 0.00012 0.00026 0.00038 3.13583 D21 3.13244 -0.00005 0.00016 -0.00003 0.00013 3.13257 D22 -0.01031 -0.00002 0.00012 0.00012 0.00024 -0.01008 D23 0.00509 -0.00004 0.00003 -0.00011 -0.00008 0.00501 D24 -3.13886 0.00001 -0.00005 0.00010 0.00005 -3.13882 D25 -3.13535 -0.00007 0.00006 -0.00025 -0.00019 -3.13553 D26 0.00389 -0.00001 -0.00001 -0.00005 -0.00006 0.00383 D27 0.00427 0.00004 -0.00010 0.00006 -0.00005 0.00422 D28 -3.14050 0.00006 -0.00012 0.00003 -0.00009 -3.14059 D29 -3.13496 -0.00002 -0.00003 -0.00015 -0.00017 -3.13513 D30 0.00345 0.00001 -0.00004 -0.00017 -0.00021 0.00324 D31 -0.01364 0.00007 -0.00001 -0.00001 -0.00003 -0.01367 D32 3.13579 0.00005 -0.00004 0.00011 0.00007 3.13586 D33 3.13115 0.00005 0.00000 0.00001 0.00001 3.13116 D34 -0.00260 0.00003 -0.00003 0.00013 0.00011 -0.00249 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.014311 0.001800 NO RMS Displacement 0.003293 0.001200 NO Predicted change in Energy=-4.323120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.633780 1.713909 1.786474 2 6 0 -0.217485 0.573609 1.810787 3 6 0 1.158665 0.277835 2.336311 4 6 0 2.022671 1.357549 2.548496 5 6 0 3.300070 1.125015 3.022961 6 6 0 3.745947 -0.162669 3.300581 7 6 0 2.885850 -1.233756 3.088602 8 6 0 1.601462 -1.019753 2.601604 9 1 0 0.948601 -1.866811 2.438124 10 1 0 3.224916 -2.239865 3.303176 11 1 0 4.748041 -0.325746 3.673754 12 35 0 4.486889 2.605062 3.304442 13 1 0 1.668609 2.357431 2.338988 14 6 0 -1.075566 -0.575697 1.324182 15 1 0 -2.000082 -0.173152 0.916285 16 1 0 -0.557124 -1.159292 0.559659 17 1 0 -1.314280 -1.253671 2.148262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214157 0.000000 3 C 2.361671 1.502480 0.000000 4 C 2.786468 2.485372 1.399039 0.000000 5 C 4.165438 3.761198 2.403085 1.382367 0.000000 6 C 4.999608 4.297719 2.796049 2.417928 1.390687 7 C 4.772008 3.811832 2.415371 2.784179 2.395765 8 C 3.624038 2.544163 1.396490 2.414912 2.768184 9 H 3.968644 2.776501 2.157313 3.400339 3.849996 10 H 5.729070 4.689668 3.397504 3.867340 3.377364 11 H 6.056899 5.379213 3.877717 3.395192 2.150549 12 Br 5.414760 5.337503 4.174965 2.863584 1.917891 13 H 2.453648 2.649221 2.141207 1.081211 2.155999 14 C 2.377222 1.514593 2.597058 3.851682 4.992441 15 H 2.486968 2.129657 3.492498 4.603227 5.849354 16 H 3.125098 2.164167 2.857579 4.116467 5.115062 17 H 3.066024 2.157730 2.914846 4.256042 5.264549 6 7 8 9 10 6 C 0.000000 7 C 1.389939 0.000000 8 C 2.412878 1.390185 0.000000 9 H 3.387194 2.139349 1.081878 0.000000 10 H 2.141547 1.083173 2.148599 2.463553 0.000000 11 H 1.081686 2.152822 3.395896 4.282220 2.474083 12 Br 2.865195 4.164905 4.686038 5.767810 5.006584 13 H 3.404540 3.865258 3.388045 4.286311 4.948421 14 C 5.227211 4.386232 2.999245 2.646713 5.017969 15 H 6.221080 5.451254 4.065483 3.725480 6.104847 16 H 5.198301 4.272606 2.974643 2.509266 4.795659 17 H 5.303209 4.304152 2.960032 2.362327 4.786512 11 12 13 14 15 11 H 0.000000 12 Br 2.965506 0.000000 13 H 4.296968 2.989334 0.000000 14 C 6.284693 6.706680 4.142894 0.000000 15 H 7.291371 7.450004 4.678379 1.087728 0.000000 16 H 6.207830 6.866313 4.526283 1.092640 1.783755 17 H 6.319803 7.062586 4.687650 1.093499 1.776404 16 17 16 H 0.000000 17 H 1.762343 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0465604 0.4688720 0.3833484 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8303767937 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.72D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000970 -0.001313 -0.000757 Rot= 1.000000 0.000212 0.000122 0.000100 Ang= 0.03 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) = -2958.54938445 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000491850 0.000153401 -0.001218247 2 6 -0.000859393 -0.000174079 0.002175137 3 6 0.000750430 -0.000071106 -0.002000511 4 6 -0.000378875 0.000094589 0.001047544 5 6 -0.000000915 0.000000931 0.000000364 6 6 0.000005522 -0.000003170 0.000000082 7 6 -0.000009543 0.000000834 -0.000001120 8 6 0.000000152 0.000000379 -0.000001316 9 1 -0.000001600 -0.000001895 -0.000002309 10 1 0.000002201 0.000000135 -0.000000795 11 1 -0.000000231 0.000002644 0.000000306 12 35 0.000000993 0.000001271 0.000000095 13 1 0.000001213 -0.000000012 0.000000002 14 6 -0.000001813 -0.000009724 0.000000181 15 1 0.000000832 -0.000001134 -0.000000046 16 1 0.000001891 0.000002920 -0.000001815 17 1 -0.000002714 0.000004015 0.000002448 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175137 RMS 0.000506237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001119488 RMS 0.000193950 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.01D-07 DEPred=-4.32D-07 R= 9.26D-01 Trust test= 9.26D-01 RLast= 2.33D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00149 0.01290 0.01709 0.01794 0.02004 Eigenvalues --- 0.02281 0.02342 0.02543 0.02622 0.02875 Eigenvalues --- 0.02921 0.05419 0.05805 0.11813 0.12352 Eigenvalues --- 0.12706 0.13277 0.13432 0.14107 0.14634 Eigenvalues --- 0.16372 0.17350 0.19653 0.20948 0.21094 Eigenvalues --- 0.22149 0.22519 0.23067 0.29664 0.29975 Eigenvalues --- 0.32419 0.33675 0.34738 0.35391 0.35692 Eigenvalues --- 0.35758 0.36010 0.36348 0.42505 0.43051 Eigenvalues --- 0.45920 0.47321 0.48763 0.881281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.35977281D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.92401 0.07599 Iteration 1 RMS(Cart)= 0.00028745 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29442 -0.00000 0.00000 -0.00001 -0.00000 2.29442 R2 2.83928 -0.00000 -0.00001 -0.00001 -0.00001 2.83926 R3 2.86217 0.00000 0.00000 0.00003 0.00003 2.86220 R4 2.64380 -0.00000 -0.00000 -0.00001 -0.00001 2.64379 R5 2.63898 -0.00000 0.00000 0.00000 0.00000 2.63899 R6 2.61230 0.00000 -0.00000 0.00001 0.00001 2.61230 R7 2.04319 -0.00000 0.00000 -0.00000 0.00000 2.04319 R8 2.62802 0.00000 0.00000 -0.00000 0.00000 2.62802 R9 3.62429 0.00000 -0.00000 0.00001 0.00001 3.62429 R10 2.62660 0.00000 0.00000 0.00001 0.00001 2.62661 R11 2.04409 -0.00000 0.00000 -0.00000 -0.00000 2.04409 R12 2.62707 -0.00000 -0.00000 -0.00001 -0.00001 2.62706 R13 2.04690 0.00000 0.00000 0.00000 0.00000 2.04690 R14 2.04445 0.00000 0.00000 0.00000 0.00001 2.04446 R15 2.05551 -0.00000 0.00000 -0.00000 -0.00000 2.05551 R16 2.06479 0.00000 -0.00001 -0.00000 -0.00001 2.06478 R17 2.06641 -0.00000 0.00001 -0.00000 0.00001 2.06642 A1 2.10125 0.00001 0.00000 0.00005 0.00006 2.10131 A2 2.10829 0.00000 -0.00002 0.00000 -0.00002 2.10827 A3 2.07362 -0.00001 0.00002 -0.00006 -0.00004 2.07358 A4 2.05643 0.00001 0.00001 0.00007 0.00008 2.05651 A5 2.14097 -0.00001 -0.00002 -0.00007 -0.00009 2.14088 A6 2.08572 0.00001 0.00001 0.00000 0.00001 2.08573 A7 2.08623 -0.00000 -0.00000 -0.00000 -0.00001 2.08623 A8 2.07382 0.00000 -0.00000 0.00002 0.00001 2.07384 A9 2.12312 -0.00000 0.00000 -0.00001 -0.00001 2.12312 A10 2.11828 -0.00000 -0.00000 0.00000 0.00000 2.11829 A11 2.08563 0.00000 0.00000 -0.00000 0.00000 2.08563 A12 2.07927 0.00000 -0.00000 -0.00000 -0.00000 2.07927 A13 2.07679 -0.00000 0.00001 -0.00001 -0.00000 2.07679 A14 2.10075 -0.00000 -0.00000 -0.00001 -0.00001 2.10074 A15 2.10564 0.00000 -0.00000 0.00002 0.00002 2.10566 A16 2.10193 0.00000 -0.00000 0.00000 0.00000 2.10193 A17 2.08502 -0.00000 -0.00000 -0.00001 -0.00002 2.08500 A18 2.09623 0.00000 0.00000 0.00001 0.00001 2.09625 A19 2.09732 -0.00000 -0.00000 -0.00000 -0.00000 2.09732 A20 2.10302 0.00000 -0.00000 -0.00001 -0.00001 2.10301 A21 2.08281 0.00000 0.00001 0.00001 0.00001 2.08283 A22 1.89778 0.00000 -0.00002 0.00001 -0.00001 1.89777 A23 1.94044 -0.00000 0.00006 -0.00002 0.00005 1.94048 A24 1.93054 -0.00000 -0.00004 -0.00004 -0.00008 1.93045 A25 1.91619 0.00000 0.00002 -0.00001 0.00001 1.91620 A26 1.90340 -0.00000 -0.00005 0.00001 -0.00005 1.90336 A27 1.87521 0.00001 0.00003 0.00005 0.00007 1.87529 D1 -0.20944 0.00112 -0.00000 0.00000 0.00000 -0.20944 D2 2.94466 0.00071 -0.00006 0.00010 0.00003 2.94470 D3 2.94046 0.00060 -0.00001 0.00006 0.00005 2.94051 D4 -0.18862 0.00019 -0.00007 0.00015 0.00008 -0.18854 D5 0.07911 -0.00026 0.00066 0.00004 0.00070 0.07981 D6 2.19070 -0.00026 0.00072 0.00002 0.00074 2.19144 D7 -2.01057 -0.00026 0.00077 0.00004 0.00081 -2.00976 D8 -3.07082 0.00026 0.00067 -0.00002 0.00065 -3.07017 D9 -0.95924 0.00026 0.00073 -0.00003 0.00069 -0.95855 D10 1.12268 0.00026 0.00077 -0.00001 0.00076 1.12344 D11 -3.13424 -0.00021 -0.00004 0.00002 -0.00002 -3.13426 D12 0.01154 -0.00023 -0.00005 0.00004 -0.00000 0.01154 D13 -0.00475 0.00019 0.00003 -0.00007 -0.00005 -0.00480 D14 3.14103 0.00016 0.00002 -0.00005 -0.00004 3.14099 D15 -3.14044 0.00022 0.00005 -0.00004 0.00001 -3.14043 D16 -0.00688 0.00025 0.00006 -0.00003 0.00002 -0.00685 D17 0.01387 -0.00019 -0.00002 0.00006 0.00004 0.01391 D18 -3.13575 -0.00017 -0.00001 0.00007 0.00006 -3.13570 D19 -0.00471 -0.00007 -0.00002 0.00005 0.00003 -0.00468 D20 3.13583 -0.00005 -0.00003 0.00005 0.00002 3.13585 D21 3.13257 -0.00005 -0.00001 0.00003 0.00002 3.13259 D22 -0.01008 -0.00002 -0.00002 0.00002 0.00001 -0.01007 D23 0.00501 -0.00004 0.00001 -0.00001 -0.00000 0.00500 D24 -3.13882 0.00001 -0.00000 0.00002 0.00001 -3.13880 D25 -3.13553 -0.00006 0.00001 -0.00001 0.00001 -3.13553 D26 0.00383 -0.00001 0.00000 0.00002 0.00002 0.00385 D27 0.00422 0.00004 0.00000 -0.00000 -0.00000 0.00422 D28 -3.14059 0.00006 0.00001 -0.00004 -0.00003 -3.14062 D29 -3.13513 -0.00001 0.00001 -0.00003 -0.00002 -3.13515 D30 0.00324 0.00001 0.00002 -0.00007 -0.00005 0.00319 D31 -0.01367 0.00008 0.00000 -0.00002 -0.00002 -0.01369 D32 3.13586 0.00005 -0.00001 -0.00003 -0.00003 3.13583 D33 3.13116 0.00005 -0.00000 0.00001 0.00001 3.13118 D34 -0.00249 0.00003 -0.00001 0.00001 0.00000 -0.00249 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000288 0.001200 YES Predicted change in Energy=-8.232057D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5025 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.399 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3965 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3824 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R9 R(5,12) 1.9179 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0926 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0935 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3928 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7958 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.8096 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8247 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6687 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.5028 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5322 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.8213 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.646 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3687 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.4977 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1336 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9916 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3639 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6443 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4317 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4628 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1053 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1677 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.4943 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3363 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7348 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.1788 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.6115 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.7896 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.057 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4418 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -12.0001 -DE/DX = 0.0011 ! ! D2 D(1,2,3,8) 168.7167 -DE/DX = 0.0007 ! ! D3 D(14,2,3,4) 168.4758 -DE/DX = 0.0006 ! ! D4 D(14,2,3,8) -10.8073 -DE/DX = 0.0002 ! ! D5 D(1,2,14,15) 4.5327 -DE/DX = -0.0003 ! ! D6 D(1,2,14,16) 125.5177 -DE/DX = -0.0003 ! ! D7 D(1,2,14,17) -115.1974 -DE/DX = -0.0003 ! ! D8 D(3,2,14,15) -175.9452 -DE/DX = 0.0003 ! ! D9 D(3,2,14,16) -54.9603 -DE/DX = 0.0003 ! ! D10 D(3,2,14,17) 64.3246 -DE/DX = 0.0003 ! ! D11 D(2,3,4,5) -179.5788 -DE/DX = -0.0002 ! ! D12 D(2,3,4,13) 0.6612 -DE/DX = -0.0002 ! ! D13 D(8,3,4,5) -0.2722 -DE/DX = 0.0002 ! ! D14 D(8,3,4,13) 179.9678 -DE/DX = 0.0002 ! ! D15 D(2,3,8,7) -179.9339 -DE/DX = 0.0002 ! ! D16 D(2,3,8,9) -0.3939 -DE/DX = 0.0002 ! ! D17 D(4,3,8,7) 0.7946 -DE/DX = -0.0002 ! ! D18 D(4,3,8,9) -179.6655 -DE/DX = -0.0002 ! ! D19 D(3,4,5,6) -0.2698 -DE/DX = -0.0001 ! ! D20 D(3,4,5,12) 179.6696 -DE/DX = -0.0001 ! ! D21 D(13,4,5,6) 179.4832 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.5774 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.2869 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.8409 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.6527 -DE/DX = -0.0001 ! ! D26 D(12,5,6,11) 0.2195 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.2421 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9424 -DE/DX = 0.0001 ! ! D29 D(11,6,7,8) -179.6298 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.1858 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.7832 -DE/DX = 0.0001 ! ! D32 D(6,7,8,9) 179.6715 -DE/DX = 0.0001 ! ! D33 D(10,7,8,3) 179.4024 -DE/DX = 0.0001 ! ! D34 D(10,7,8,9) -0.1428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01373159 RMS(Int)= 0.00897484 Iteration 2 RMS(Cart)= 0.00021293 RMS(Int)= 0.00897373 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00897373 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897373 Iteration 1 RMS(Cart)= 0.00785852 RMS(Int)= 0.00513933 Iteration 2 RMS(Cart)= 0.00449924 RMS(Int)= 0.00573361 Iteration 3 RMS(Cart)= 0.00257592 RMS(Int)= 0.00651123 Iteration 4 RMS(Cart)= 0.00147479 RMS(Int)= 0.00705392 Iteration 5 RMS(Cart)= 0.00084437 RMS(Int)= 0.00738912 Iteration 6 RMS(Cart)= 0.00048344 RMS(Int)= 0.00758791 Iteration 7 RMS(Cart)= 0.00027679 RMS(Int)= 0.00770379 Iteration 8 RMS(Cart)= 0.00015848 RMS(Int)= 0.00777078 Iteration 9 RMS(Cart)= 0.00009073 RMS(Int)= 0.00780933 Iteration 10 RMS(Cart)= 0.00005195 RMS(Int)= 0.00783148 Iteration 11 RMS(Cart)= 0.00002974 RMS(Int)= 0.00784418 Iteration 12 RMS(Cart)= 0.00001703 RMS(Int)= 0.00785145 Iteration 13 RMS(Cart)= 0.00000975 RMS(Int)= 0.00785562 Iteration 14 RMS(Cart)= 0.00000558 RMS(Int)= 0.00785801 Iteration 15 RMS(Cart)= 0.00000320 RMS(Int)= 0.00785938 Iteration 16 RMS(Cart)= 0.00000183 RMS(Int)= 0.00786016 Iteration 17 RMS(Cart)= 0.00000105 RMS(Int)= 0.00786061 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00786087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.601697 1.720519 1.709945 2 6 0 -0.212448 0.573710 1.798987 3 6 0 1.168984 0.276655 2.309726 4 6 0 2.022429 1.358513 2.552012 5 6 0 3.296429 1.126530 3.035841 6 6 0 3.746411 -0.162266 3.301307 7 6 0 2.892486 -1.234588 3.071499 8 6 0 1.611700 -1.021002 2.574961 9 1 0 0.962119 -1.868726 2.402081 10 1 0 3.232784 -2.241182 3.281811 11 1 0 4.745353 -0.324866 3.683049 12 35 0 4.471397 2.609258 3.351121 13 1 0 1.663817 2.359446 2.355632 14 6 0 -1.087241 -0.577968 1.348916 15 1 0 -2.003571 -0.175009 0.923303 16 1 0 -0.575478 -1.196178 0.607350 17 1 0 -1.340070 -1.222846 2.195148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214337 0.000000 3 C 2.362158 1.502481 0.000000 4 C 2.779597 2.485485 1.399102 0.000000 5 C 4.160074 3.761335 2.403238 1.382384 0.000000 6 C 4.998336 4.297812 2.796250 2.417918 1.390666 7 C 4.774495 3.811802 2.415494 2.784068 2.395687 8 C 3.628129 2.544161 1.396518 2.414812 2.768144 9 H 3.975834 2.776477 2.157309 3.400266 3.849963 10 H 5.733156 4.689563 3.397606 3.867218 3.377282 11 H 6.055385 5.379304 3.877919 3.395192 2.150536 12 Br 5.405516 5.337694 4.175101 2.863631 1.917924 13 H 2.440839 2.649354 2.141258 1.081219 2.155966 14 C 2.376791 1.514658 2.596938 3.855832 4.996758 15 H 2.485373 2.129677 3.491600 4.605763 5.852078 16 H 3.118257 2.164323 2.847888 4.130045 5.126812 17 H 3.073111 2.157797 2.925232 4.254076 5.265307 6 7 8 9 10 6 C 0.000000 7 C 1.389918 0.000000 8 C 2.412882 1.390173 0.000000 9 H 3.387166 2.139291 1.081886 0.000000 10 H 2.141514 1.083174 2.148579 2.463446 0.000000 11 H 1.081689 2.152837 3.395916 4.282201 2.474091 12 Br 2.865211 4.164889 4.686052 5.767846 5.006569 13 H 3.404487 3.865122 3.387957 4.286255 4.948257 14 C 5.229611 4.385962 2.997290 2.641040 5.016471 15 H 6.222327 5.450580 4.063725 3.721663 6.103363 16 H 5.196643 4.254441 2.947189 2.457149 4.769447 17 H 5.312317 4.322344 2.982942 2.400012 4.809245 11 12 13 14 15 11 H 0.000000 12 Br 2.965520 0.000000 13 H 4.296909 2.989299 0.000000 14 C 6.287399 6.713098 4.148518 0.000000 15 H 7.292916 7.454639 4.682388 1.087742 0.000000 16 H 6.207282 6.890614 4.551197 1.092705 1.783834 17 H 6.328712 7.056518 4.677811 1.093572 1.776453 16 17 16 H 0.000000 17 H 1.762502 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0490158 0.4691296 0.3831092 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8653692752 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.69D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.049712 0.018610 -0.037428 Rot= 0.999985 -0.002379 0.004849 -0.001011 Ang= -0.63 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) = -2958.54945461 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000445098 -0.000248352 0.001235336 2 6 0.001848834 0.000410382 -0.004997436 3 6 -0.000997853 0.000200932 0.002849880 4 6 0.000246180 0.000017809 -0.000051057 5 6 -0.000104764 0.000049888 -0.000179685 6 6 -0.000048713 -0.000054074 0.000159215 7 6 0.000096191 -0.000066095 -0.000175300 8 6 0.000161063 -0.000048380 -0.000535905 9 1 0.000022593 -0.000003024 -0.000050847 10 1 0.000020982 -0.000002475 -0.000046901 11 1 0.000006439 -0.000008025 -0.000014501 12 35 -0.000004027 0.000004190 0.000050289 13 1 -0.000013835 -0.000055189 -0.000107559 14 6 -0.000795582 -0.000226130 0.001911397 15 1 0.000047769 0.000012013 0.000009780 16 1 0.000073889 0.000305727 0.000053701 17 1 -0.000114070 -0.000289197 -0.000110407 ------------------------------------------------------------------- Cartesian Forces: Max 0.004997436 RMS 0.000934928 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001238716 RMS 0.000292813 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.01292 0.01708 0.01794 0.02004 Eigenvalues --- 0.02281 0.02342 0.02543 0.02622 0.02874 Eigenvalues --- 0.02923 0.05420 0.05805 0.11815 0.12354 Eigenvalues --- 0.12706 0.13277 0.13431 0.14108 0.14634 Eigenvalues --- 0.16371 0.17327 0.19651 0.20949 0.21089 Eigenvalues --- 0.22154 0.22511 0.23057 0.29651 0.29975 Eigenvalues --- 0.32422 0.33675 0.34737 0.35388 0.35692 Eigenvalues --- 0.35758 0.36010 0.36348 0.42508 0.43050 Eigenvalues --- 0.45917 0.47320 0.48763 0.881281000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.62154612D-04 EMin= 1.49381639D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02376145 RMS(Int)= 0.00032107 Iteration 2 RMS(Cart)= 0.00077209 RMS(Int)= 0.00006297 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00006297 Iteration 1 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29476 -0.00018 0.00000 -0.00012 -0.00012 2.29465 R2 2.83928 0.00007 0.00000 0.00028 0.00028 2.83955 R3 2.86229 0.00005 0.00000 0.00012 0.00012 2.86241 R4 2.64392 0.00001 0.00000 0.00022 0.00023 2.64415 R5 2.63904 0.00003 0.00000 0.00012 0.00014 2.63918 R6 2.61233 -0.00009 0.00000 -0.00044 -0.00044 2.61188 R7 2.04321 -0.00003 0.00000 -0.00002 -0.00002 2.04319 R8 2.62798 0.00009 0.00000 0.00026 0.00024 2.62822 R9 3.62435 0.00001 0.00000 0.00018 0.00018 3.62453 R10 2.62657 -0.00002 0.00000 -0.00005 -0.00006 2.62651 R11 2.04410 0.00000 0.00000 -0.00000 -0.00000 2.04409 R12 2.62705 0.00000 0.00000 0.00004 0.00004 2.62709 R13 2.04690 -0.00000 0.00000 -0.00001 -0.00001 2.04689 R14 2.04447 -0.00000 0.00000 -0.00019 -0.00019 2.04428 R15 2.05553 -0.00004 0.00000 -0.00016 -0.00016 2.05537 R16 2.06491 -0.00017 0.00000 0.00014 0.00014 2.06506 R17 2.06655 0.00011 0.00000 -0.00044 -0.00044 2.06611 A1 2.10176 -0.00001 0.00000 0.00032 0.00003 2.10179 A2 2.10732 -0.00000 0.00000 -0.00034 -0.00063 2.10669 A3 2.07339 0.00006 0.00000 0.00160 0.00131 2.07470 A4 2.05651 0.00016 0.00000 0.00031 0.00016 2.05667 A5 2.14093 -0.00015 0.00000 0.00053 0.00037 2.14131 A6 2.08546 0.00000 0.00000 -0.00017 -0.00026 2.08520 A7 2.08635 -0.00001 0.00000 0.00022 0.00024 2.08659 A8 2.07380 -0.00006 0.00000 -0.00091 -0.00092 2.07288 A9 2.12303 0.00007 0.00000 0.00069 0.00068 2.12371 A10 2.11828 0.00002 0.00000 0.00004 0.00003 2.11831 A11 2.08563 0.00001 0.00000 0.00020 0.00020 2.08583 A12 2.07928 -0.00003 0.00000 -0.00024 -0.00023 2.07905 A13 2.07674 0.00001 0.00000 -0.00003 -0.00005 2.07669 A14 2.10075 0.00000 0.00000 -0.00009 -0.00008 2.10068 A15 2.10569 -0.00001 0.00000 0.00012 0.00013 2.10582 A16 2.10198 -0.00005 0.00000 -0.00000 -0.00000 2.10197 A17 2.08499 0.00002 0.00000 -0.00004 -0.00004 2.08496 A18 2.09621 0.00003 0.00000 0.00004 0.00004 2.09625 A19 2.09748 0.00003 0.00000 0.00009 0.00011 2.09760 A20 2.10296 -0.00001 0.00000 0.00041 0.00040 2.10336 A21 2.08273 -0.00002 0.00000 -0.00049 -0.00051 2.08222 A22 1.89772 -0.00006 0.00000 -0.00056 -0.00056 1.89715 A23 1.94050 -0.00047 0.00000 -0.00158 -0.00158 1.93892 A24 1.93047 0.00056 0.00000 0.00186 0.00186 1.93233 A25 1.91621 0.00009 0.00000 -0.00277 -0.00277 1.91344 A26 1.90337 -0.00009 0.00000 0.00260 0.00259 1.90596 A27 1.87529 -0.00002 0.00000 0.00052 0.00052 1.87580 D1 -0.10472 -0.00055 0.00000 0.00000 -0.00000 -0.10472 D2 3.01131 -0.00015 0.00000 0.03063 0.03063 3.04194 D3 2.99643 0.00084 0.00000 0.04438 0.04439 3.04081 D4 -0.17072 0.00124 0.00000 0.07501 0.07502 -0.09571 D5 0.05533 0.00078 0.00000 -0.00633 -0.00634 0.04899 D6 2.16694 0.00055 0.00000 -0.01114 -0.01114 2.15580 D7 -2.03423 0.00059 0.00000 -0.01030 -0.01030 -2.04453 D8 -3.04568 -0.00061 0.00000 -0.05087 -0.05087 -3.09655 D9 -0.93407 -0.00084 0.00000 -0.05568 -0.05567 -0.98974 D10 1.14794 -0.00081 0.00000 -0.05484 -0.05483 1.09310 D11 3.12968 0.00020 0.00000 0.01472 0.01472 -3.13879 D12 -0.01024 0.00020 0.00000 0.01529 0.01528 0.00504 D13 0.01280 -0.00018 0.00000 -0.01491 -0.01491 -0.00211 D14 -3.12712 -0.00018 0.00000 -0.01434 -0.01434 -3.14146 D15 -3.11950 -0.00028 0.00000 -0.02041 -0.02040 -3.13990 D16 0.01625 -0.00020 0.00000 -0.01873 -0.01873 -0.00248 D17 -0.00387 0.00013 0.00000 0.01072 0.01072 0.00684 D18 3.13188 0.00020 0.00000 0.01239 0.01239 -3.13891 D19 -0.01164 0.00009 0.00000 0.00909 0.00909 -0.00256 D20 3.13108 0.00009 0.00000 0.00744 0.00744 3.13852 D21 3.12823 0.00009 0.00000 0.00850 0.00850 3.13673 D22 -0.01223 0.00009 0.00000 0.00685 0.00685 -0.00538 D23 0.00133 0.00006 0.00000 0.00112 0.00112 0.00245 D24 -3.13769 -0.00003 0.00000 -0.00232 -0.00232 -3.14001 D25 -3.14139 0.00006 0.00000 0.00277 0.00277 -3.13862 D26 0.00277 -0.00003 0.00000 -0.00068 -0.00068 0.00209 D27 0.00779 -0.00012 0.00000 -0.00545 -0.00545 0.00234 D28 -3.13458 -0.00011 0.00000 -0.00649 -0.00649 -3.14107 D29 -3.13638 -0.00002 0.00000 -0.00199 -0.00199 -3.13837 D30 0.00444 -0.00002 0.00000 -0.00304 -0.00304 0.00140 D31 -0.00650 0.00003 0.00000 -0.00050 -0.00050 -0.00700 D32 3.14087 -0.00005 0.00000 -0.00216 -0.00216 3.13871 D33 3.13587 0.00002 0.00000 0.00055 0.00055 3.13642 D34 0.00005 -0.00006 0.00000 -0.00111 -0.00111 -0.00105 Item Value Threshold Converged? Maximum Force 0.001331 0.000450 NO RMS Force 0.000279 0.000300 YES Maximum Displacement 0.099403 0.001800 NO RMS Displacement 0.023733 0.001200 NO Predicted change in Energy=-1.337337D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.582980 1.722409 1.657343 2 6 0 -0.199754 0.575303 1.765753 3 6 0 1.170512 0.278707 2.306391 4 6 0 2.023301 1.359987 2.554209 5 6 0 3.292913 1.127520 3.048559 6 6 0 3.743378 -0.162192 3.309387 7 6 0 2.894660 -1.234839 3.062627 8 6 0 1.616348 -1.020263 2.560112 9 1 0 0.971990 -1.868661 2.372284 10 1 0 3.237437 -2.242520 3.263468 11 1 0 4.739766 -0.325241 3.697557 12 35 0 4.462672 2.610289 3.383023 13 1 0 1.666404 2.360732 2.353841 14 6 0 -1.093529 -0.579930 1.364523 15 1 0 -2.018885 -0.179533 0.956607 16 1 0 -0.606929 -1.212872 0.618350 17 1 0 -1.323900 -1.208894 2.228655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214276 0.000000 3 C 2.362260 1.502627 0.000000 4 C 2.780003 2.485833 1.399224 0.000000 5 C 4.160759 3.761550 2.403307 1.382150 0.000000 6 C 4.999834 4.298255 2.796432 2.417848 1.390794 7 C 4.776412 3.812334 2.415658 2.784040 2.395735 8 C 3.629639 2.544614 1.396591 2.414795 2.768109 9 H 3.978046 2.777377 2.157532 3.400371 3.849823 10 H 5.735493 4.690156 3.397759 3.867199 3.377342 11 H 6.056977 5.379750 3.878101 3.395058 2.150604 12 Br 5.406006 5.338065 4.175371 2.863690 1.918021 13 H 2.439732 2.648801 2.140791 1.081209 2.156148 14 C 2.376377 1.514722 2.598126 3.859179 4.999224 15 H 2.483996 2.129256 3.493445 4.611043 5.856608 16 H 3.113833 2.163307 2.869424 4.157555 5.156756 17 H 3.076994 2.159014 2.905356 4.231889 5.238897 6 7 8 9 10 6 C 0.000000 7 C 1.389887 0.000000 8 C 2.412873 1.390197 0.000000 9 H 3.386856 2.138917 1.081784 0.000000 10 H 2.141459 1.083168 2.148617 2.462973 0.000000 11 H 1.081688 2.152887 3.395965 4.281896 2.474143 12 Br 2.865215 4.164892 4.686112 5.767794 5.006520 13 H 3.404708 3.865116 3.387651 4.286061 4.948282 14 C 5.229979 4.383847 2.994455 2.634915 5.012731 15 H 6.224111 5.449029 4.061154 3.715189 6.099709 16 H 5.222144 4.270375 2.958124 2.449353 4.778701 17 H 5.285913 4.300283 2.964878 2.393122 4.790096 11 12 13 14 15 11 H 0.000000 12 Br 2.965308 0.000000 13 H 4.297160 2.990085 0.000000 14 C 6.287706 6.717381 4.152526 0.000000 15 H 7.294752 7.461982 4.688983 1.087657 0.000000 16 H 6.233503 6.925376 4.577185 1.092781 1.782086 17 H 6.301315 7.028736 4.658306 1.093340 1.777835 16 17 16 H 0.000000 17 H 1.762711 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513126 0.4689574 0.3828477 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8287176306 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.039345 0.008181 -0.027945 Rot= 0.999992 -0.000906 0.003934 -0.000278 Ang= -0.46 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 Symmetry not 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) = -2958.54958828 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000287749 0.000011036 -0.000562997 2 6 -0.000476199 0.000009210 0.000945467 3 6 0.000381373 -0.000046410 -0.000887145 4 6 -0.000244293 0.000056624 0.000483650 5 6 0.000020545 -0.000002645 -0.000001362 6 6 -0.000030307 0.000002804 0.000006522 7 6 0.000055462 -0.000001307 0.000000035 8 6 -0.000012975 0.000029444 -0.000016188 9 1 -0.000030911 -0.000005788 -0.000006227 10 1 -0.000005691 -0.000003664 0.000004254 11 1 0.000001209 -0.000013485 -0.000007078 12 35 -0.000011814 -0.000008143 -0.000003980 13 1 0.000007070 -0.000003190 0.000001340 14 6 0.000063019 0.000020865 0.000050705 15 1 -0.000010302 0.000010299 -0.000001838 16 1 -0.000018421 -0.000018495 -0.000000903 17 1 0.000024487 -0.000037157 -0.000004255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000945467 RMS 0.000233025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000523930 RMS 0.000093161 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.34D-04 DEPred=-1.34D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 9.2871D-01 4.2217D-01 Trust test= 1.00D+00 RLast= 1.41D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.01297 0.01711 0.01798 0.02004 Eigenvalues --- 0.02282 0.02342 0.02543 0.02620 0.02872 Eigenvalues --- 0.02913 0.05425 0.05802 0.11814 0.12350 Eigenvalues --- 0.12702 0.13278 0.13438 0.14107 0.14634 Eigenvalues --- 0.16372 0.17344 0.19648 0.20950 0.21093 Eigenvalues --- 0.22151 0.22518 0.23066 0.29665 0.29976 Eigenvalues --- 0.32427 0.33676 0.34740 0.35391 0.35692 Eigenvalues --- 0.35758 0.36010 0.36349 0.42508 0.43054 Eigenvalues --- 0.45920 0.47320 0.48763 0.881241000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.18683958D-07 EMin= 1.48416682D-03 Quartic linear search produced a step of 0.02212. Iteration 1 RMS(Cart)= 0.00294915 RMS(Int)= 0.00001034 Iteration 2 RMS(Cart)= 0.00001066 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29465 -0.00003 -0.00000 -0.00005 -0.00005 2.29459 R2 2.83955 -0.00004 0.00001 0.00005 0.00005 2.83961 R3 2.86241 -0.00003 0.00000 -0.00016 -0.00016 2.86225 R4 2.64415 -0.00003 0.00001 -0.00005 -0.00004 2.64411 R5 2.63918 -0.00003 0.00000 -0.00005 -0.00004 2.63913 R6 2.61188 0.00001 -0.00001 0.00005 0.00004 2.61192 R7 2.04319 -0.00001 -0.00000 -0.00002 -0.00002 2.04317 R8 2.62822 0.00001 0.00001 0.00000 0.00001 2.62823 R9 3.62453 -0.00001 0.00000 -0.00007 -0.00006 3.62447 R10 2.62651 -0.00002 -0.00000 -0.00004 -0.00004 2.62646 R11 2.04409 0.00000 -0.00000 0.00000 0.00000 2.04410 R12 2.62709 0.00002 0.00000 0.00004 0.00004 2.62713 R13 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04690 R14 2.04428 0.00002 -0.00000 0.00004 0.00003 2.04431 R15 2.05537 0.00001 -0.00000 0.00003 0.00003 2.05540 R16 2.06506 0.00000 0.00000 0.00013 0.00013 2.06519 R17 2.06611 0.00001 -0.00001 -0.00007 -0.00008 2.06603 A1 2.10179 -0.00002 0.00000 -0.00006 -0.00006 2.10173 A2 2.10669 0.00010 -0.00001 0.00039 0.00037 2.10706 A3 2.07470 -0.00008 0.00003 -0.00033 -0.00031 2.07440 A4 2.05667 0.00001 0.00000 0.00001 0.00001 2.05667 A5 2.14131 -0.00005 0.00001 -0.00009 -0.00008 2.14123 A6 2.08520 0.00004 -0.00001 0.00008 0.00007 2.08527 A7 2.08659 -0.00003 0.00001 -0.00010 -0.00009 2.08649 A8 2.07288 0.00002 -0.00002 0.00012 0.00010 2.07298 A9 2.12371 0.00001 0.00002 -0.00002 -0.00001 2.12371 A10 2.11831 0.00000 0.00000 0.00003 0.00003 2.11834 A11 2.08583 -0.00001 0.00000 -0.00005 -0.00004 2.08579 A12 2.07905 0.00001 -0.00001 0.00002 0.00001 2.07906 A13 2.07669 0.00001 -0.00000 0.00004 0.00004 2.07673 A14 2.10068 0.00001 -0.00000 0.00006 0.00006 2.10074 A15 2.10582 -0.00002 0.00000 -0.00010 -0.00010 2.10572 A16 2.10197 -0.00002 -0.00000 -0.00007 -0.00007 2.10190 A17 2.08496 0.00002 -0.00000 0.00007 0.00007 2.08503 A18 2.09625 0.00000 0.00000 -0.00000 -0.00000 2.09625 A19 2.09760 0.00000 0.00000 0.00002 0.00002 2.09762 A20 2.10336 -0.00002 0.00001 -0.00011 -0.00010 2.10326 A21 2.08222 0.00002 -0.00001 0.00009 0.00008 2.08230 A22 1.89715 -0.00001 -0.00001 0.00014 0.00012 1.89727 A23 1.93892 0.00003 -0.00004 -0.00058 -0.00061 1.93831 A24 1.93233 0.00001 0.00004 0.00070 0.00074 1.93308 A25 1.91344 -0.00001 -0.00006 -0.00027 -0.00033 1.91311 A26 1.90596 0.00001 0.00006 0.00048 0.00053 1.90650 A27 1.87580 -0.00003 0.00001 -0.00046 -0.00045 1.87535 D1 -0.10472 0.00052 -0.00000 0.00000 0.00000 -0.10472 D2 3.04194 0.00034 0.00068 0.00024 0.00091 3.04286 D3 3.04081 0.00029 0.00098 -0.00079 0.00020 3.04101 D4 -0.09571 0.00011 0.00166 -0.00055 0.00111 -0.09460 D5 0.04899 -0.00012 -0.00014 -0.00767 -0.00781 0.04118 D6 2.15580 -0.00012 -0.00025 -0.00827 -0.00852 2.14728 D7 -2.04453 -0.00014 -0.00023 -0.00877 -0.00900 -2.05353 D8 -3.09655 0.00011 -0.00113 -0.00688 -0.00801 -3.10456 D9 -0.98974 0.00011 -0.00123 -0.00749 -0.00872 -0.99846 D10 1.09310 0.00009 -0.00121 -0.00798 -0.00919 1.08391 D11 -3.13879 -0.00009 0.00033 0.00035 0.00067 -3.13812 D12 0.00504 -0.00011 0.00034 0.00023 0.00057 0.00561 D13 -0.00211 0.00009 -0.00033 0.00012 -0.00021 -0.00232 D14 -3.14146 0.00007 -0.00032 -0.00000 -0.00032 3.14141 D15 -3.13990 0.00010 -0.00045 -0.00037 -0.00082 -3.14072 D16 -0.00248 0.00011 -0.00041 -0.00036 -0.00077 -0.00325 D17 0.00684 -0.00009 0.00024 -0.00013 0.00011 0.00695 D18 -3.13891 -0.00008 0.00027 -0.00012 0.00015 -3.13876 D19 -0.00256 -0.00004 0.00020 -0.00006 0.00014 -0.00242 D20 3.13852 -0.00003 0.00016 -0.00007 0.00009 3.13861 D21 3.13673 -0.00002 0.00019 0.00006 0.00025 3.13698 D22 -0.00538 -0.00001 0.00015 0.00005 0.00020 -0.00518 D23 0.00245 -0.00002 0.00002 0.00002 0.00004 0.00249 D24 -3.14001 0.00000 -0.00005 -0.00011 -0.00017 -3.14018 D25 -3.13862 -0.00003 0.00006 0.00003 0.00009 -3.13854 D26 0.00209 -0.00001 -0.00001 -0.00010 -0.00012 0.00197 D27 0.00234 0.00002 -0.00012 -0.00003 -0.00015 0.00220 D28 -3.14107 0.00003 -0.00014 0.00013 -0.00001 -3.14108 D29 -3.13837 -0.00000 -0.00004 0.00010 0.00006 -3.13831 D30 0.00140 0.00001 -0.00007 0.00026 0.00019 0.00160 D31 -0.00700 0.00004 -0.00001 0.00008 0.00007 -0.00693 D32 3.13871 0.00003 -0.00005 0.00007 0.00003 3.13874 D33 3.13642 0.00002 0.00001 -0.00007 -0.00006 3.13636 D34 -0.00105 0.00001 -0.00002 -0.00008 -0.00011 -0.00116 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.013007 0.001800 NO RMS Displacement 0.002949 0.001200 NO Predicted change in Energy=-4.222781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.582177 1.722684 1.655162 2 6 0 -0.199516 0.575543 1.764863 3 6 0 1.170330 0.278946 2.306643 4 6 0 2.023358 1.360120 2.553970 5 6 0 3.292856 1.127460 3.048580 6 6 0 3.742949 -0.162274 3.309959 7 6 0 2.894050 -1.234813 3.063475 8 6 0 1.615800 -1.020035 2.560824 9 1 0 0.971149 -1.868274 2.373181 10 1 0 3.236509 -2.242523 3.264722 11 1 0 4.739289 -0.325513 3.698178 12 35 0 4.462953 2.610032 3.382542 13 1 0 1.666872 2.360874 2.352975 14 6 0 -1.093186 -0.579982 1.364555 15 1 0 -2.021616 -0.180111 0.963120 16 1 0 -0.609197 -1.208596 0.612944 17 1 0 -1.317017 -1.213539 2.226994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214247 0.000000 3 C 2.362221 1.502656 0.000000 4 C 2.779950 2.485845 1.399201 0.000000 5 C 4.160743 3.761543 2.403240 1.382170 0.000000 6 C 4.999813 4.298224 2.796370 2.417890 1.390798 7 C 4.776430 3.812339 2.415672 2.784129 2.395747 8 C 3.629578 2.544562 1.396569 2.414806 2.768061 9 H 3.977858 2.777184 2.157465 3.400346 3.849794 10 H 5.735496 4.690132 3.397767 3.867291 3.377378 11 H 6.056981 5.379721 3.878041 3.395121 2.150645 12 Br 5.405975 5.338038 4.175271 2.863640 1.917988 13 H 2.439764 2.648903 2.140823 1.081199 2.156154 14 C 2.376522 1.514639 2.597844 3.858958 4.998867 15 H 2.484258 2.129285 3.493467 4.611392 5.856834 16 H 3.111166 2.162847 2.871953 4.158874 5.159021 17 H 3.080323 2.159441 2.901853 4.229509 5.235094 6 7 8 9 10 6 C 0.000000 7 C 1.389865 0.000000 8 C 2.412824 1.390219 0.000000 9 H 3.386866 2.139001 1.081801 0.000000 10 H 2.141486 1.083170 2.148638 2.463080 0.000000 11 H 1.081690 2.152808 3.395897 4.281893 2.474098 12 Br 2.865197 4.164864 4.686031 5.767732 5.006530 13 H 3.404731 3.865196 3.387677 4.286039 4.948364 14 C 5.229463 4.383285 2.993879 2.634104 5.012079 15 H 6.224001 5.448638 4.060656 3.714137 6.099082 16 H 5.225883 4.275339 2.963175 2.455830 4.784390 17 H 5.280268 4.293395 2.958091 2.384482 4.782289 11 12 13 14 15 11 H 0.000000 12 Br 2.965368 0.000000 13 H 4.297207 2.990009 0.000000 14 C 6.287155 6.717079 4.152533 0.000000 15 H 7.294623 7.462449 4.689696 1.087672 0.000000 16 H 6.237371 6.926709 4.577042 1.092850 1.781946 17 H 6.295381 7.025884 4.657885 1.093296 1.778148 16 17 16 H 0.000000 17 H 1.762440 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0513793 0.4689827 0.3828648 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8402217125 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.67D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000917 -0.001264 -0.000684 Rot= 1.000000 0.000212 0.000113 0.000107 Ang= 0.03 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) = -2958.54958869 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000249547 0.000022094 -0.000602841 2 6 -0.000429507 -0.000024231 0.001076286 3 6 0.000386182 -0.000040066 -0.000975395 4 6 -0.000208111 0.000038249 0.000506249 5 6 0.000005557 0.000003006 0.000000691 6 6 -0.000008731 -0.000001149 -0.000000514 7 6 0.000011391 -0.000000534 -0.000000747 8 6 -0.000002373 0.000006470 -0.000000583 9 1 -0.000003999 -0.000001281 -0.000003418 10 1 -0.000001169 -0.000000076 0.000000928 11 1 0.000000543 -0.000001670 -0.000001119 12 35 -0.000001156 -0.000000124 -0.000001065 13 1 0.000000609 -0.000000101 0.000000423 14 6 0.000016490 -0.000002696 0.000003790 15 1 -0.000002657 0.000000825 -0.000000418 16 1 -0.000004474 0.000000509 -0.000004252 17 1 -0.000008141 0.000000774 0.000001987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001076286 RMS 0.000249453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551203 RMS 0.000095531 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.09D-07 DEPred=-4.22D-07 R= 9.68D-01 Trust test= 9.68D-01 RLast= 2.11D-02 DXMaxT set to 5.52D-01 ITU= 0 1 0 Eigenvalues --- 0.00153 0.01284 0.01711 0.01798 0.01999 Eigenvalues --- 0.02282 0.02343 0.02544 0.02618 0.02874 Eigenvalues --- 0.02929 0.05489 0.05811 0.11792 0.12352 Eigenvalues --- 0.12697 0.13264 0.13438 0.14115 0.14632 Eigenvalues --- 0.16362 0.17405 0.19581 0.20921 0.21237 Eigenvalues --- 0.22157 0.22578 0.23059 0.29684 0.29977 Eigenvalues --- 0.32244 0.33676 0.34714 0.35386 0.35691 Eigenvalues --- 0.35758 0.36010 0.36306 0.42376 0.42977 Eigenvalues --- 0.45920 0.47306 0.48750 0.880951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.15105968D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.96524 0.03476 Iteration 1 RMS(Cart)= 0.00014859 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29459 -0.00000 0.00000 0.00000 0.00000 2.29460 R2 2.83961 -0.00001 -0.00000 -0.00003 -0.00003 2.83958 R3 2.86225 -0.00000 0.00001 -0.00001 -0.00000 2.86225 R4 2.64411 -0.00001 0.00000 -0.00002 -0.00001 2.64409 R5 2.63913 -0.00001 0.00000 -0.00002 -0.00002 2.63912 R6 2.61192 0.00000 -0.00000 0.00001 0.00001 2.61193 R7 2.04317 -0.00000 0.00000 -0.00000 -0.00000 2.04317 R8 2.62823 0.00000 -0.00000 0.00001 0.00001 2.62823 R9 3.62447 -0.00000 0.00000 -0.00001 -0.00001 3.62447 R10 2.62646 -0.00000 0.00000 -0.00001 -0.00001 2.62646 R11 2.04410 0.00000 -0.00000 0.00000 0.00000 2.04410 R12 2.62713 0.00000 -0.00000 0.00001 0.00001 2.62714 R13 2.04690 -0.00000 -0.00000 -0.00000 -0.00000 2.04689 R14 2.04431 0.00000 -0.00000 0.00001 0.00001 2.04432 R15 2.05540 0.00000 -0.00000 0.00001 0.00001 2.05541 R16 2.06519 0.00000 -0.00000 -0.00000 -0.00001 2.06518 R17 2.06603 0.00000 0.00000 0.00001 0.00001 2.06604 A1 2.10173 -0.00001 0.00000 -0.00004 -0.00004 2.10169 A2 2.10706 0.00000 -0.00001 -0.00001 -0.00002 2.10703 A3 2.07440 0.00001 0.00001 0.00005 0.00006 2.07446 A4 2.05667 -0.00001 -0.00000 -0.00003 -0.00004 2.05664 A5 2.14123 -0.00000 0.00000 -0.00000 0.00000 2.14123 A6 2.08527 0.00001 -0.00000 0.00003 0.00003 2.08530 A7 2.08649 -0.00000 0.00000 -0.00002 -0.00002 2.08647 A8 2.07298 0.00000 -0.00000 0.00002 0.00001 2.07300 A9 2.12371 0.00000 0.00000 0.00000 0.00000 2.12371 A10 2.11834 -0.00000 -0.00000 -0.00001 -0.00001 2.11833 A11 2.08579 -0.00000 0.00000 0.00000 0.00000 2.08579 A12 2.07906 0.00000 -0.00000 0.00001 0.00001 2.07906 A13 2.07673 0.00000 -0.00000 0.00002 0.00002 2.07675 A14 2.10074 -0.00000 -0.00000 0.00000 -0.00000 2.10074 A15 2.10572 -0.00000 0.00000 -0.00002 -0.00002 2.10570 A16 2.10190 -0.00000 0.00000 -0.00002 -0.00002 2.10189 A17 2.08503 0.00000 -0.00000 0.00002 0.00001 2.08504 A18 2.09625 0.00000 0.00000 0.00000 0.00000 2.09625 A19 2.09762 -0.00000 -0.00000 -0.00001 -0.00001 2.09761 A20 2.10326 -0.00000 0.00000 -0.00003 -0.00002 2.10324 A21 2.08230 0.00000 -0.00000 0.00003 0.00003 2.08233 A22 1.89727 -0.00000 -0.00000 -0.00006 -0.00006 1.89721 A23 1.93831 0.00001 0.00002 0.00006 0.00008 1.93839 A24 1.93308 0.00000 -0.00003 0.00004 0.00002 1.93309 A25 1.91311 -0.00000 0.00001 -0.00005 -0.00004 1.91307 A26 1.90650 -0.00000 -0.00002 -0.00005 -0.00007 1.90643 A27 1.87535 0.00000 0.00002 0.00005 0.00007 1.87542 D1 -0.10472 0.00055 -0.00000 0.00000 0.00000 -0.10472 D2 3.04286 0.00035 -0.00003 0.00013 0.00010 3.04296 D3 3.04101 0.00029 -0.00001 0.00000 -0.00001 3.04100 D4 -0.09460 0.00009 -0.00004 0.00013 0.00009 -0.09450 D5 0.04118 -0.00013 0.00027 0.00001 0.00028 0.04146 D6 2.14728 -0.00013 0.00030 -0.00006 0.00024 2.14752 D7 -2.05353 -0.00012 0.00031 0.00008 0.00039 -2.05314 D8 -3.10456 0.00013 0.00028 0.00001 0.00028 -3.10428 D9 -0.99846 0.00013 0.00030 -0.00006 0.00025 -0.99822 D10 1.08391 0.00013 0.00032 0.00008 0.00040 1.08431 D11 -3.13812 -0.00010 -0.00002 0.00007 0.00005 -3.13807 D12 0.00561 -0.00011 -0.00002 0.00008 0.00006 0.00567 D13 -0.00232 0.00009 0.00001 -0.00005 -0.00004 -0.00236 D14 3.14141 0.00008 0.00001 -0.00004 -0.00003 3.14138 D15 -3.14072 0.00011 0.00003 -0.00009 -0.00006 -3.14078 D16 -0.00325 0.00012 0.00003 -0.00005 -0.00003 -0.00328 D17 0.00695 -0.00009 -0.00000 0.00005 0.00004 0.00699 D18 -3.13876 -0.00008 -0.00001 0.00008 0.00007 -3.13869 D19 -0.00242 -0.00004 -0.00000 0.00001 0.00001 -0.00241 D20 3.13861 -0.00002 -0.00000 0.00001 0.00001 3.13862 D21 3.13698 -0.00002 -0.00001 0.00000 -0.00000 3.13697 D22 -0.00518 -0.00001 -0.00001 0.00000 -0.00000 -0.00518 D23 0.00249 -0.00002 -0.00000 0.00003 0.00003 0.00252 D24 -3.14018 0.00001 0.00001 -0.00001 -0.00001 -3.14019 D25 -3.13854 -0.00003 -0.00000 0.00003 0.00003 -3.13851 D26 0.00197 -0.00001 0.00000 -0.00001 -0.00001 0.00197 D27 0.00220 0.00002 0.00001 -0.00003 -0.00003 0.00217 D28 -3.14108 0.00003 0.00000 -0.00001 -0.00001 -3.14109 D29 -3.13831 -0.00001 -0.00000 0.00001 0.00001 -3.13831 D30 0.00160 0.00001 -0.00001 0.00003 0.00003 0.00162 D31 -0.00693 0.00004 -0.00000 -0.00000 -0.00001 -0.00693 D32 3.13874 0.00003 -0.00000 -0.00004 -0.00004 3.13870 D33 3.13636 0.00002 0.00000 -0.00003 -0.00003 3.13634 D34 -0.00116 0.00001 0.00000 -0.00006 -0.00006 -0.00122 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000772 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-5.268007D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2142 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3966 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3822 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R9 R(5,12) 1.918 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3899 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0928 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0933 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4201 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7254 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.8541 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8387 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6832 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.4772 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.5473 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.7732 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.6794 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3719 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.5068 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1213 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9876 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3633 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6491 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4301 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.4636 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1062 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1845 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.5081 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.3069 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.7058 -DE/DX = 0.0 ! ! A23 A(2,14,16) 111.0568 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.7571 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.613 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.2343 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4499 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -6.0001 -DE/DX = 0.0006 ! ! D2 D(1,2,3,8) 174.343 -DE/DX = 0.0004 ! ! D3 D(14,2,3,4) 174.237 -DE/DX = 0.0003 ! ! D4 D(14,2,3,8) -5.4199 -DE/DX = 0.0001 ! ! D5 D(1,2,14,15) 2.3596 -DE/DX = -0.0001 ! ! D6 D(1,2,14,16) 123.0302 -DE/DX = -0.0001 ! ! D7 D(1,2,14,17) -117.6587 -DE/DX = -0.0001 ! ! D8 D(3,2,14,15) -177.8782 -DE/DX = 0.0001 ! ! D9 D(3,2,14,16) -57.2077 -DE/DX = 0.0001 ! ! D10 D(3,2,14,17) 62.1035 -DE/DX = 0.0001 ! ! D11 D(2,3,4,5) -179.801 -DE/DX = -0.0001 ! ! D12 D(2,3,4,13) 0.3212 -DE/DX = -0.0001 ! ! D13 D(8,3,4,5) -0.1327 -DE/DX = 0.0001 ! ! D14 D(8,3,4,13) 179.9894 -DE/DX = 0.0001 ! ! D15 D(2,3,8,7) -179.9503 -DE/DX = 0.0001 ! ! D16 D(2,3,8,9) -0.1862 -DE/DX = 0.0001 ! ! D17 D(4,3,8,7) 0.3983 -DE/DX = -0.0001 ! ! D18 D(4,3,8,9) -179.8377 -DE/DX = -0.0001 ! ! D19 D(3,4,5,6) -0.1385 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.8292 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.7357 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) -0.2966 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.1429 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.919 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.8249 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.1131 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.1259 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.9707 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.812 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0915 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.3968 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.8363 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.7004 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.0665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01371428 RMS(Int)= 0.00897355 Iteration 2 RMS(Cart)= 0.00021337 RMS(Int)= 0.00897245 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00897245 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00897245 Iteration 1 RMS(Cart)= 0.00784829 RMS(Int)= 0.00513701 Iteration 2 RMS(Cart)= 0.00449260 RMS(Int)= 0.00573107 Iteration 3 RMS(Cart)= 0.00257148 RMS(Int)= 0.00650812 Iteration 4 RMS(Cart)= 0.00147181 RMS(Int)= 0.00705019 Iteration 5 RMS(Cart)= 0.00084239 RMS(Int)= 0.00738487 Iteration 6 RMS(Cart)= 0.00048214 RMS(Int)= 0.00758328 Iteration 7 RMS(Cart)= 0.00027595 RMS(Int)= 0.00769890 Iteration 8 RMS(Cart)= 0.00015793 RMS(Int)= 0.00776571 Iteration 9 RMS(Cart)= 0.00009039 RMS(Int)= 0.00780415 Iteration 10 RMS(Cart)= 0.00005174 RMS(Int)= 0.00782622 Iteration 11 RMS(Cart)= 0.00002961 RMS(Int)= 0.00783887 Iteration 12 RMS(Cart)= 0.00001695 RMS(Int)= 0.00784611 Iteration 13 RMS(Cart)= 0.00000970 RMS(Int)= 0.00785027 Iteration 14 RMS(Cart)= 0.00000555 RMS(Int)= 0.00785264 Iteration 15 RMS(Cart)= 0.00000318 RMS(Int)= 0.00785400 Iteration 16 RMS(Cart)= 0.00000182 RMS(Int)= 0.00785478 Iteration 17 RMS(Cart)= 0.00000104 RMS(Int)= 0.00785523 Iteration 18 RMS(Cart)= 0.00000060 RMS(Int)= 0.00785548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.551583 1.722950 1.577715 2 6 0 -0.194629 0.575473 1.752988 3 6 0 1.180699 0.277859 2.280102 4 6 0 2.022624 1.360589 2.557315 5 6 0 3.288565 1.128384 3.061199 6 6 0 3.743087 -0.162132 3.310562 7 6 0 2.900765 -1.235591 3.046424 8 6 0 1.626222 -1.021144 2.534305 9 1 0 0.985047 -1.869920 2.337358 10 1 0 3.244582 -2.243663 3.243504 11 1 0 4.736147 -0.325005 3.707259 12 35 0 4.446047 2.612975 3.428629 13 1 0 1.661326 2.362155 2.369342 14 6 0 -1.103853 -0.580224 1.389739 15 1 0 -2.024810 -0.181014 0.970757 16 1 0 -0.626599 -1.241911 0.662509 17 1 0 -1.340233 -1.179780 2.272980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214430 0.000000 3 C 2.362718 1.502648 0.000000 4 C 2.778032 2.485872 1.399281 0.000000 5 C 4.159444 3.761618 2.403457 1.382182 0.000000 6 C 5.000048 4.298337 2.796654 2.417861 1.390756 7 C 4.777947 3.812400 2.415866 2.783974 2.395618 8 C 3.631522 2.544629 1.396610 2.414604 2.767937 9 H 3.980830 2.777241 2.157432 3.400167 3.849672 10 H 5.737573 4.690131 3.397915 3.867126 3.377258 11 H 6.057158 5.379831 3.878328 3.395114 2.150633 12 Br 5.403178 5.338077 4.175449 2.863676 1.918014 13 H 2.435616 2.648905 2.140854 1.081206 2.156100 14 C 2.375910 1.514686 2.597736 3.860680 5.000646 15 H 2.482715 2.129254 3.492884 4.612530 5.858023 16 H 3.103809 2.163014 2.862278 4.169134 5.167256 17 H 3.087264 2.159563 2.912020 4.224112 5.232082 6 7 8 9 10 6 C 0.000000 7 C 1.389817 0.000000 8 C 2.412799 1.390221 0.000000 9 H 3.386806 2.138954 1.081811 0.000000 10 H 2.141442 1.083171 2.148629 2.462983 0.000000 11 H 1.081694 2.152788 3.395890 4.281839 2.474082 12 Br 2.865189 4.164785 4.685942 5.767646 5.006467 13 H 3.404651 3.865026 3.387500 4.285888 4.948173 14 C 5.230411 4.383045 2.992950 2.631502 5.011224 15 H 6.224443 5.448102 4.059622 3.712040 6.098065 16 H 5.222286 4.257392 2.937271 2.407679 4.759316 17 H 5.286996 4.311311 2.982165 2.426389 4.805652 11 12 13 14 15 11 H 0.000000 12 Br 2.965386 0.000000 13 H 4.297135 2.989929 0.000000 14 C 6.288214 6.719746 4.154929 0.000000 15 H 7.295184 7.464550 4.691625 1.087693 0.000000 16 H 6.234602 6.945740 4.597518 1.092916 1.781997 17 H 6.301602 7.014382 4.643700 1.093370 1.778191 16 17 16 H 0.000000 17 H 1.762598 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0524103 0.4690474 0.3827392 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8423405384 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.66D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.049298 0.015815 -0.037798 Rot= 0.999985 -0.002309 0.004868 -0.001078 Ang= -0.63 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) = -2958.54951967 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000555411 -0.000087774 0.001921845 2 6 0.002191680 -0.000023461 -0.006177429 3 6 -0.001360955 0.000281084 0.003879113 4 6 0.000290443 0.000000739 -0.000624278 5 6 -0.000014240 0.000048517 -0.000155114 6 6 -0.000040627 -0.000014801 0.000156222 7 6 0.000066767 -0.000046998 -0.000196536 8 6 0.000141016 -0.000061981 -0.000526368 9 1 0.000025997 -0.000003378 -0.000046400 10 1 0.000015253 -0.000003333 -0.000049679 11 1 0.000004104 -0.000004318 -0.000013654 12 35 -0.000021464 -0.000002128 0.000049180 13 1 0.000017153 -0.000020464 -0.000101449 14 6 -0.000772380 -0.000085748 0.001935505 15 1 0.000035446 0.000004434 0.000000307 16 1 0.000079653 0.000313538 0.000041981 17 1 -0.000102434 -0.000293929 -0.000093244 ------------------------------------------------------------------- Cartesian Forces: Max 0.006177429 RMS 0.001166603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001143432 RMS 0.000337496 Search for a local minimum. Step number 1 out of a maximum of 88 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.01286 0.01710 0.01798 0.01999 Eigenvalues --- 0.02282 0.02343 0.02544 0.02618 0.02873 Eigenvalues --- 0.02932 0.05489 0.05811 0.11793 0.12354 Eigenvalues --- 0.12697 0.13264 0.13437 0.14116 0.14632 Eigenvalues --- 0.16362 0.17379 0.19578 0.20922 0.21232 Eigenvalues --- 0.22161 0.22569 0.23050 0.29669 0.29977 Eigenvalues --- 0.32246 0.33676 0.34713 0.35382 0.35690 Eigenvalues --- 0.35758 0.36010 0.36307 0.42379 0.42975 Eigenvalues --- 0.45917 0.47305 0.48750 0.880951000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.66719900D-04 EMin= 1.53369812D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02403135 RMS(Int)= 0.00033820 Iteration 2 RMS(Cart)= 0.00082197 RMS(Int)= 0.00006347 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00006347 Iteration 1 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29494 -0.00020 0.00000 -0.00017 -0.00017 2.29477 R2 2.83959 -0.00000 0.00000 -0.00004 -0.00004 2.83955 R3 2.86234 0.00005 0.00000 -0.00016 -0.00016 2.86218 R4 2.64426 -0.00002 0.00000 -0.00004 -0.00002 2.64423 R5 2.63921 0.00000 0.00000 -0.00015 -0.00013 2.63908 R6 2.61194 -0.00005 0.00000 -0.00017 -0.00018 2.61177 R7 2.04318 -0.00001 0.00000 -0.00001 -0.00001 2.04317 R8 2.62815 0.00007 0.00000 0.00020 0.00019 2.62833 R9 3.62452 -0.00001 0.00000 -0.00006 -0.00006 3.62446 R10 2.62637 0.00003 0.00000 -0.00004 -0.00005 2.62632 R11 2.04411 -0.00000 0.00000 0.00002 0.00002 2.04412 R12 2.62714 -0.00001 0.00000 0.00012 0.00012 2.62726 R13 2.04690 -0.00000 0.00000 -0.00002 -0.00002 2.04688 R14 2.04433 -0.00000 0.00000 -0.00007 -0.00007 2.04425 R15 2.05544 -0.00003 0.00000 0.00001 0.00001 2.05545 R16 2.06531 -0.00018 0.00000 0.00019 0.00019 2.06550 R17 2.06617 0.00011 0.00000 -0.00044 -0.00044 2.06573 A1 2.10225 -0.00019 0.00000 -0.00074 -0.00103 2.10123 A2 2.10584 0.00016 0.00000 0.00056 0.00027 2.10611 A3 2.07421 0.00010 0.00000 0.00192 0.00164 2.07585 A4 2.05663 0.00002 0.00000 -0.00059 -0.00075 2.05588 A5 2.14128 -0.00007 0.00000 0.00096 0.00080 2.14208 A6 2.08484 0.00007 0.00000 0.00050 0.00039 2.08523 A7 2.08669 -0.00003 0.00000 -0.00014 -0.00012 2.08657 A8 2.07291 -0.00001 0.00000 -0.00032 -0.00033 2.07257 A9 2.12359 0.00004 0.00000 0.00046 0.00045 2.12404 A10 2.11833 -0.00000 0.00000 -0.00009 -0.00010 2.11823 A11 2.08579 0.00000 0.00000 0.00013 0.00013 2.08592 A12 2.07906 -0.00000 0.00000 -0.00004 -0.00003 2.07903 A13 2.07665 0.00002 0.00000 0.00023 0.00021 2.07686 A14 2.10077 -0.00000 0.00000 -0.00001 -0.00000 2.10077 A15 2.10576 -0.00001 0.00000 -0.00021 -0.00020 2.10556 A16 2.10192 -0.00002 0.00000 -0.00010 -0.00010 2.10183 A17 2.08503 0.00002 0.00000 0.00013 0.00013 2.08516 A18 2.09623 0.00001 0.00000 -0.00004 -0.00004 2.09620 A19 2.09784 -0.00002 0.00000 -0.00022 -0.00019 2.09765 A20 2.10314 0.00002 0.00000 0.00024 0.00023 2.10336 A21 2.08221 0.00001 0.00000 -0.00002 -0.00003 2.08217 A22 1.89716 -0.00004 0.00000 -0.00063 -0.00064 1.89652 A23 1.93841 -0.00048 0.00000 -0.00167 -0.00167 1.93674 A24 1.93311 0.00054 0.00000 0.00255 0.00255 1.93566 A25 1.91307 0.00008 0.00000 -0.00332 -0.00333 1.90975 A26 1.90644 -0.00008 0.00000 0.00266 0.00266 1.90910 A27 1.87542 -0.00002 0.00000 0.00044 0.00044 1.87586 D1 -0.00000 -0.00112 0.00000 0.00000 0.00001 0.00000 D2 3.10957 -0.00052 0.00000 0.03148 0.03149 3.14105 D3 3.09688 0.00054 0.00000 0.04429 0.04428 3.14115 D4 -0.07674 0.00114 0.00000 0.07577 0.07576 -0.00098 D5 0.01699 0.00091 0.00000 -0.01159 -0.01159 0.00540 D6 2.12303 0.00068 0.00000 -0.01716 -0.01715 2.10589 D7 -2.07761 0.00070 0.00000 -0.01602 -0.01602 -2.09362 D8 -3.07980 -0.00075 0.00000 -0.05594 -0.05595 -3.13575 D9 -0.97375 -0.00097 0.00000 -0.06150 -0.06151 -1.03526 D10 1.10880 -0.00095 0.00000 -0.06037 -0.06038 1.04842 D11 3.12588 0.00030 0.00000 0.01544 0.01543 3.14130 D12 -0.01610 0.00031 0.00000 0.01591 0.01591 -0.00020 D13 0.01524 -0.00027 0.00000 -0.01500 -0.01500 0.00023 D14 -3.12674 -0.00026 0.00000 -0.01452 -0.01452 -3.14127 D15 -3.11986 -0.00039 0.00000 -0.02131 -0.02132 -3.14118 D16 0.01983 -0.00033 0.00000 -0.01926 -0.01927 0.00055 D17 -0.01078 0.00021 0.00000 0.01065 0.01065 -0.00013 D18 3.12890 0.00028 0.00000 0.01269 0.01270 -3.14159 D19 -0.00937 0.00013 0.00000 0.00911 0.00911 -0.00026 D20 3.13386 0.00012 0.00000 0.00764 0.00764 3.14150 D21 3.13262 0.00012 0.00000 0.00862 0.00862 3.14124 D22 -0.00734 0.00011 0.00000 0.00716 0.00715 -0.00018 D23 -0.00115 0.00008 0.00000 0.00134 0.00134 0.00019 D24 -3.13908 -0.00004 0.00000 -0.00250 -0.00250 -3.14158 D25 3.13881 0.00009 0.00000 0.00280 0.00280 -3.14158 D26 0.00088 -0.00003 0.00000 -0.00104 -0.00104 -0.00016 D27 0.00574 -0.00014 0.00000 -0.00582 -0.00582 -0.00008 D28 -3.13504 -0.00014 0.00000 -0.00637 -0.00637 -3.14142 D29 -3.13953 -0.00002 0.00000 -0.00197 -0.00197 -3.14150 D30 0.00287 -0.00002 0.00000 -0.00252 -0.00252 0.00035 D31 0.00026 -0.00001 0.00000 -0.00020 -0.00020 0.00006 D32 -3.13944 -0.00007 0.00000 -0.00222 -0.00222 3.14152 D33 3.14103 -0.00000 0.00000 0.00036 0.00036 3.14139 D34 0.00133 -0.00007 0.00000 -0.00166 -0.00166 -0.00033 Item Value Threshold Converged? Maximum Force 0.001332 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.099953 0.001800 NO RMS Displacement 0.024033 0.001200 NO Predicted change in Energy=-1.363932D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.528769 1.720877 1.524822 2 6 0 -0.180968 0.573823 1.719567 3 6 0 1.182384 0.277133 2.277362 4 6 0 2.022046 1.360482 2.558921 5 6 0 3.283800 1.129275 3.073399 6 6 0 3.740079 -0.161425 3.319116 7 6 0 2.904574 -1.236098 3.038888 8 6 0 1.632214 -1.022352 2.520908 9 1 0 0.997089 -1.872132 2.309428 10 1 0 3.252022 -2.244545 3.227439 11 1 0 4.730701 -0.323748 3.722105 12 35 0 4.433902 2.615005 3.458803 13 1 0 1.661778 2.361503 2.366157 14 6 0 -1.110895 -0.579515 1.404836 15 1 0 -2.040920 -0.178483 1.008208 16 1 0 -0.663193 -1.253620 0.670106 17 1 0 -1.322440 -1.166177 2.302623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214341 0.000000 3 C 2.361939 1.502627 0.000000 4 C 2.775950 2.485280 1.399269 0.000000 5 C 4.157374 3.761117 2.403283 1.382088 0.000000 6 C 4.998561 4.298111 2.796317 2.417796 1.390854 7 C 4.777440 3.812740 2.415725 2.784143 2.395829 8 C 3.631438 2.545103 1.396540 2.414811 2.768119 9 H 3.981653 2.778209 2.157476 3.400379 3.849824 10 H 5.737408 4.690660 3.397780 3.867296 3.377484 11 H 6.055623 5.379617 3.878001 3.395061 2.150726 12 Br 5.400727 5.337451 4.175382 2.863680 1.917984 13 H 2.432435 2.647563 2.140631 1.081200 2.156277 14 C 2.375936 1.514599 2.598899 3.861453 5.001741 15 H 2.482148 2.128713 3.493999 4.613114 5.859000 16 H 3.097780 2.161818 2.886630 4.196625 5.199304 17 H 3.093537 2.161137 2.891008 4.199438 5.203907 6 7 8 9 10 6 C 0.000000 7 C 1.389791 0.000000 8 C 2.412763 1.390284 0.000000 9 H 3.386736 2.138960 1.081773 0.000000 10 H 2.141493 1.083161 2.148655 2.462958 0.000000 11 H 1.081703 2.152652 3.395813 4.281706 2.473994 12 Br 2.865217 4.164873 4.686093 5.767767 5.006555 13 H 3.404795 3.865209 3.387521 4.285871 4.948369 14 C 5.231751 4.384657 2.994390 2.633010 5.012909 15 H 6.225796 5.449781 4.061070 3.713639 6.099904 16 H 5.253470 4.282568 2.957676 2.413808 4.780250 17 H 5.260408 4.291226 2.966196 2.424589 4.789976 11 12 13 14 15 11 H 0.000000 12 Br 2.965415 0.000000 13 H 4.297378 2.990453 0.000000 14 C 6.289626 6.720752 4.154689 0.000000 15 H 7.296656 7.465408 4.691005 1.087698 0.000000 16 H 6.266854 6.980220 4.620735 1.093015 1.779990 17 H 6.274164 6.983521 4.621052 1.093136 1.779680 16 17 16 H 0.000000 17 H 1.762772 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0523759 0.4691204 0.3827469 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8545533601 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.64D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.039500 0.003050 -0.028465 Rot= 0.999992 -0.000649 0.004001 -0.000496 Ang= -0.47 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 Symmetry not 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 1 forward-backward iterations SCF Done: E(RB3LYP) = -2958.54965510 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000045523 -0.000027533 0.000017462 2 6 -0.000017146 0.000101472 -0.000131792 3 6 -0.000010465 0.000039018 0.000065926 4 6 0.000055457 -0.000005420 0.000016977 5 6 -0.000013612 -0.000020639 0.000002053 6 6 0.000055925 -0.000005647 -0.000001607 7 6 -0.000066523 0.000001380 -0.000002688 8 6 -0.000012612 -0.000007076 -0.000025194 9 1 -0.000034979 -0.000011115 -0.000001142 10 1 0.000012084 -0.000000286 -0.000005536 11 1 -0.000003036 0.000011248 0.000003932 12 35 -0.000002049 -0.000000469 0.000000093 13 1 0.000015115 -0.000011335 0.000000228 14 6 -0.000045119 -0.000014630 0.000042911 15 1 0.000008972 -0.000012935 0.000005037 16 1 0.000034706 -0.000014014 0.000017394 17 1 0.000068807 -0.000022019 -0.000004053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131792 RMS 0.000035109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319989 RMS 0.000062497 Search for a local minimum. Step number 2 out of a maximum of 88 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-04 DEPred=-1.36D-04 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 9.2871D-01 4.4874D-01 Trust test= 9.93D-01 RLast= 1.50D-01 DXMaxT set to 5.52D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.01289 0.01715 0.01797 0.02002 Eigenvalues --- 0.02283 0.02344 0.02542 0.02620 0.02868 Eigenvalues --- 0.02911 0.05501 0.05796 0.11793 0.12343 Eigenvalues --- 0.12693 0.13248 0.13433 0.14125 0.14634 Eigenvalues --- 0.16367 0.17458 0.19578 0.20922 0.21293 Eigenvalues --- 0.22159 0.22578 0.23063 0.29714 0.29978 Eigenvalues --- 0.32242 0.33677 0.34713 0.35385 0.35690 Eigenvalues --- 0.35758 0.36010 0.36308 0.42376 0.42978 Eigenvalues --- 0.45917 0.47308 0.48750 0.880971000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.96209874D-06 EMin= 1.53731307D-03 Quartic linear search produced a step of 0.01601. Iteration 1 RMS(Cart)= 0.00278116 RMS(Int)= 0.00000587 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29477 -0.00002 -0.00000 -0.00014 -0.00014 2.29463 R2 2.83955 0.00002 -0.00000 0.00024 0.00024 2.83979 R3 2.86218 -0.00001 -0.00000 0.00008 0.00007 2.86225 R4 2.64423 0.00002 -0.00000 -0.00007 -0.00007 2.64416 R5 2.63908 -0.00001 -0.00000 0.00011 0.00011 2.63919 R6 2.61177 0.00001 -0.00000 0.00007 0.00006 2.61183 R7 2.04317 -0.00002 -0.00000 -0.00003 -0.00003 2.04314 R8 2.62833 0.00000 0.00000 -0.00003 -0.00003 2.62830 R9 3.62446 -0.00000 -0.00000 -0.00001 -0.00002 3.62445 R10 2.62632 0.00002 -0.00000 0.00008 0.00008 2.62640 R11 2.04412 -0.00000 0.00000 -0.00001 -0.00001 2.04411 R12 2.62726 -0.00002 0.00000 -0.00009 -0.00009 2.62717 R13 2.04688 0.00000 -0.00000 0.00001 0.00001 2.04689 R14 2.04425 0.00003 -0.00000 0.00004 0.00004 2.04430 R15 2.05545 -0.00001 0.00000 -0.00007 -0.00007 2.05538 R16 2.06550 0.00001 0.00000 0.00014 0.00014 2.06564 R17 2.06573 -0.00001 -0.00001 -0.00010 -0.00011 2.06562 A1 2.10123 0.00021 -0.00002 0.00093 0.00091 2.10214 A2 2.10611 0.00011 0.00000 0.00060 0.00060 2.10671 A3 2.07585 -0.00032 0.00003 -0.00153 -0.00151 2.07434 A4 2.05588 0.00025 -0.00001 0.00136 0.00134 2.05722 A5 2.14208 -0.00025 0.00001 -0.00130 -0.00129 2.14079 A6 2.08523 -0.00000 0.00001 -0.00006 -0.00005 2.08518 A7 2.08657 -0.00002 -0.00000 -0.00006 -0.00006 2.08651 A8 2.07257 0.00002 -0.00001 0.00016 0.00015 2.07272 A9 2.12404 -0.00000 0.00001 -0.00010 -0.00009 2.12395 A10 2.11823 0.00002 -0.00000 0.00013 0.00013 2.11836 A11 2.08592 -0.00001 0.00000 -0.00012 -0.00011 2.08581 A12 2.07903 -0.00001 -0.00000 -0.00001 -0.00002 2.07901 A13 2.07686 -0.00002 0.00000 -0.00009 -0.00009 2.07677 A14 2.10077 0.00000 -0.00000 0.00001 0.00001 2.10077 A15 2.10556 0.00002 -0.00000 0.00009 0.00008 2.10564 A16 2.10183 0.00001 -0.00000 -0.00002 -0.00002 2.10180 A17 2.08516 -0.00001 0.00000 -0.00006 -0.00006 2.08510 A18 2.09620 0.00001 -0.00000 0.00008 0.00008 2.09628 A19 2.09765 0.00001 -0.00000 0.00010 0.00009 2.09774 A20 2.10336 -0.00003 0.00000 -0.00016 -0.00015 2.10321 A21 2.08217 0.00001 -0.00000 0.00006 0.00006 2.08223 A22 1.89652 0.00004 -0.00001 0.00073 0.00072 1.89724 A23 1.93674 -0.00004 -0.00003 -0.00095 -0.00098 1.93577 A24 1.93566 -0.00004 0.00004 0.00004 0.00008 1.93574 A25 1.90975 0.00002 -0.00005 0.00011 0.00006 1.90981 A26 1.90910 0.00003 0.00004 0.00061 0.00066 1.90976 A27 1.87586 -0.00001 0.00001 -0.00054 -0.00054 1.87532 D1 0.00000 -0.00003 0.00000 0.00000 -0.00000 0.00000 D2 3.14105 -0.00002 0.00050 0.00010 0.00060 -3.14153 D3 3.14115 0.00001 0.00071 -0.00015 0.00056 -3.14147 D4 -0.00098 0.00001 0.00121 -0.00005 0.00116 0.00018 D5 0.00540 0.00001 -0.00019 -0.00466 -0.00484 0.00055 D6 2.10589 0.00004 -0.00027 -0.00463 -0.00491 2.10098 D7 -2.09362 -0.00003 -0.00026 -0.00591 -0.00617 -2.09979 D8 -3.13575 -0.00002 -0.00090 -0.00451 -0.00541 -3.14116 D9 -1.03526 0.00000 -0.00098 -0.00449 -0.00547 -1.04073 D10 1.04842 -0.00006 -0.00097 -0.00576 -0.00673 1.04168 D11 3.14130 0.00000 0.00025 0.00015 0.00040 -3.14148 D12 -0.00020 0.00000 0.00025 -0.00001 0.00025 0.00005 D13 0.00023 -0.00000 -0.00024 0.00006 -0.00018 0.00005 D14 -3.14127 -0.00000 -0.00023 -0.00011 -0.00034 3.14158 D15 -3.14118 -0.00000 -0.00034 -0.00030 -0.00064 3.14137 D16 0.00055 -0.00001 -0.00031 -0.00042 -0.00072 -0.00017 D17 -0.00013 0.00000 0.00017 -0.00020 -0.00003 -0.00016 D18 -3.14159 -0.00000 0.00020 -0.00031 -0.00011 3.14148 D19 -0.00026 0.00000 0.00015 0.00020 0.00035 0.00009 D20 3.14150 0.00000 0.00012 0.00008 0.00020 -3.14148 D21 3.14124 0.00000 0.00014 0.00037 0.00051 -3.14144 D22 -0.00018 0.00000 0.00011 0.00025 0.00036 0.00018 D23 0.00019 -0.00000 0.00002 -0.00032 -0.00030 -0.00011 D24 -3.14158 0.00000 -0.00004 -0.00002 -0.00006 3.14155 D25 -3.14158 -0.00000 0.00004 -0.00020 -0.00015 3.14145 D26 -0.00016 0.00000 -0.00002 0.00010 0.00009 -0.00007 D27 -0.00008 0.00000 -0.00009 0.00018 0.00008 0.00000 D28 -3.14142 -0.00000 -0.00010 0.00009 -0.00001 -3.14143 D29 -3.14150 -0.00000 -0.00003 -0.00013 -0.00016 3.14153 D30 0.00035 -0.00001 -0.00004 -0.00021 -0.00025 0.00009 D31 0.00006 -0.00000 -0.00000 0.00008 0.00007 0.00013 D32 3.14152 0.00000 -0.00004 0.00020 0.00016 -3.14151 D33 3.14139 0.00000 0.00001 0.00016 0.00017 3.14156 D34 -0.00033 0.00001 -0.00003 0.00028 0.00026 -0.00008 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.013956 0.001800 NO RMS Displacement 0.002781 0.001200 NO Predicted change in Energy=-1.014630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.530242 1.721244 1.522219 2 6 0 -0.181288 0.574869 1.718418 3 6 0 1.181979 0.278949 2.277164 4 6 0 2.022536 1.361525 2.558842 5 6 0 3.283973 1.129120 3.073652 6 6 0 3.739252 -0.161947 3.319212 7 6 0 2.902813 -1.235894 3.038786 8 6 0 1.630733 -1.020965 2.520736 9 1 0 0.994757 -1.870125 2.309217 10 1 0 3.249463 -2.244649 3.227199 11 1 0 4.729651 -0.325076 3.722406 12 35 0 4.435127 2.613905 3.459510 13 1 0 1.663426 2.362899 2.365842 14 6 0 -1.109470 -0.580433 1.405554 15 1 0 -2.042278 -0.181969 1.012992 16 1 0 -0.661975 -1.251719 0.668011 17 1 0 -1.315055 -1.169734 2.302927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214265 0.000000 3 C 2.362596 1.502752 0.000000 4 C 2.778608 2.486359 1.399232 0.000000 5 C 4.160023 3.761899 2.403239 1.382122 0.000000 6 C 5.000417 4.298380 2.796408 2.417900 1.390839 7 C 4.778128 3.812337 2.415799 2.784209 2.395786 8 C 3.631330 2.544370 1.396597 2.414792 2.767992 9 H 3.980316 2.776710 2.157452 3.400324 3.849719 10 H 5.737720 4.690005 3.397882 3.867368 3.377438 11 H 6.057617 5.379887 3.878085 3.395139 2.150710 12 Br 5.404150 5.338573 4.175277 2.863609 1.917976 13 H 2.436310 2.649374 2.140678 1.081185 2.156241 14 C 2.376306 1.514638 2.597880 3.861442 5.000745 15 H 2.483502 2.129252 3.493768 4.614623 5.859541 16 H 3.096051 2.161212 2.886605 4.196533 5.198654 17 H 3.095673 2.161185 2.886958 4.196699 5.199020 6 7 8 9 10 6 C 0.000000 7 C 1.389832 0.000000 8 C 2.412743 1.390236 0.000000 9 H 3.386771 2.138971 1.081795 0.000000 10 H 2.141497 1.083168 2.148668 2.463058 0.000000 11 H 1.081696 2.152734 3.395815 4.281789 2.474056 12 Br 2.865184 4.164847 4.685958 5.767656 5.006528 13 H 3.404822 3.865262 3.387565 4.285886 4.948429 14 C 5.229467 4.381266 2.991055 2.628247 5.008822 15 H 6.224560 5.446882 4.058106 3.708592 6.095890 16 H 5.252359 4.281184 2.956747 2.412622 4.778566 17 H 5.253047 4.282088 2.957574 2.413674 4.779597 11 12 13 14 15 11 H 0.000000 12 Br 2.965378 0.000000 13 H 4.297349 2.990224 0.000000 14 C 6.287157 6.720498 4.156238 0.000000 15 H 7.295234 7.467205 4.694551 1.087663 0.000000 16 H 6.265591 6.979683 4.621211 1.093091 1.780060 17 H 6.266326 6.979843 4.621127 1.093078 1.780019 16 17 16 H 0.000000 17 H 1.762438 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0533880 0.4689695 0.3826813 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8415551103 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.65D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000851 0.000802 -0.000818 Rot= 1.000000 0.000052 0.000117 0.000178 Ang= 0.03 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) = -2958.54965578 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000034975 0.000011979 0.000008547 2 6 0.000014465 -0.000008634 0.000029395 3 6 -0.000025831 -0.000039417 -0.000012480 4 6 -0.000027100 -0.000004502 -0.000017586 5 6 -0.000003347 0.000004967 -0.000007013 6 6 0.000006474 -0.000007947 0.000005566 7 6 -0.000017596 0.000010534 0.000006687 8 6 0.000018784 -0.000004416 0.000001925 9 1 0.000024719 0.000006678 0.000008082 10 1 0.000003842 0.000000853 -0.000003608 11 1 0.000000270 0.000008165 -0.000000660 12 35 0.000004871 0.000004147 0.000000762 13 1 -0.000002405 0.000011020 0.000002075 14 6 -0.000012367 -0.000019587 -0.000021412 15 1 0.000005792 0.000008053 0.000001527 16 1 -0.000019498 0.000010551 -0.000003705 17 1 -0.000006049 0.000007556 0.000001898 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039417 RMS 0.000013847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140152 RMS 0.000029876 Search for a local minimum. Step number 3 out of a maximum of 88 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.75D-07 DEPred=-1.01D-06 R= 6.66D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 9.2871D-01 4.2828D-02 Trust test= 6.66D-01 RLast= 1.43D-02 DXMaxT set to 5.52D-01 ITU= 1 1 0 Eigenvalues --- 0.00138 0.01297 0.01715 0.01794 0.02004 Eigenvalues --- 0.02283 0.02337 0.02540 0.02620 0.02878 Eigenvalues --- 0.02897 0.05543 0.05806 0.11802 0.12362 Eigenvalues --- 0.12709 0.13295 0.13442 0.14169 0.14639 Eigenvalues --- 0.16356 0.18952 0.20027 0.20919 0.22128 Eigenvalues --- 0.22458 0.23030 0.25545 0.29930 0.31806 Eigenvalues --- 0.32414 0.33679 0.34713 0.35386 0.35691 Eigenvalues --- 0.35757 0.36041 0.36616 0.42383 0.43068 Eigenvalues --- 0.45935 0.47350 0.48758 0.881151000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.73316775D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23786 -0.23786 Iteration 1 RMS(Cart)= 0.00090200 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29463 0.00000 -0.00003 0.00006 0.00003 2.29465 R2 2.83979 -0.00002 0.00006 -0.00013 -0.00008 2.83971 R3 2.86225 0.00002 0.00002 -0.00001 0.00001 2.86226 R4 2.64416 -0.00001 -0.00002 0.00005 0.00003 2.64420 R5 2.63919 0.00001 0.00003 -0.00006 -0.00003 2.63915 R6 2.61183 -0.00001 0.00002 -0.00004 -0.00002 2.61181 R7 2.04314 0.00001 -0.00001 0.00002 0.00001 2.04316 R8 2.62830 -0.00001 -0.00001 0.00001 0.00000 2.62831 R9 3.62445 0.00001 -0.00000 0.00003 0.00003 3.62448 R10 2.62640 0.00000 0.00002 -0.00003 -0.00001 2.62639 R11 2.04411 -0.00000 -0.00000 0.00000 -0.00000 2.04411 R12 2.62717 -0.00000 -0.00002 0.00003 0.00001 2.62718 R13 2.04689 -0.00000 0.00000 -0.00000 0.00000 2.04689 R14 2.04430 -0.00002 0.00001 -0.00004 -0.00003 2.04427 R15 2.05538 -0.00000 -0.00002 0.00001 -0.00000 2.05538 R16 2.06564 -0.00001 0.00003 -0.00005 -0.00001 2.06563 R17 2.06562 -0.00000 -0.00003 0.00001 -0.00002 2.06560 A1 2.10214 -0.00011 0.00022 -0.00054 -0.00032 2.10181 A2 2.10671 -0.00002 0.00014 -0.00021 -0.00007 2.10664 A3 2.07434 0.00013 -0.00036 0.00076 0.00040 2.07473 A4 2.05722 -0.00013 0.00032 -0.00084 -0.00052 2.05670 A5 2.14079 0.00014 -0.00031 0.00084 0.00053 2.14132 A6 2.08518 -0.00001 -0.00001 -0.00000 -0.00002 2.08516 A7 2.08651 0.00001 -0.00001 0.00006 0.00005 2.08656 A8 2.07272 -0.00000 0.00004 -0.00005 -0.00002 2.07271 A9 2.12395 -0.00001 -0.00002 -0.00001 -0.00003 2.12392 A10 2.11836 -0.00000 0.00003 -0.00006 -0.00003 2.11834 A11 2.08581 0.00001 -0.00003 0.00006 0.00003 2.08584 A12 2.07901 -0.00000 -0.00000 -0.00000 -0.00001 2.07901 A13 2.07677 -0.00001 -0.00002 -0.00000 -0.00003 2.07674 A14 2.10077 -0.00001 0.00000 -0.00003 -0.00003 2.10074 A15 2.10564 0.00001 0.00002 0.00004 0.00006 2.10570 A16 2.10180 0.00001 -0.00001 0.00006 0.00006 2.10186 A17 2.08510 -0.00001 -0.00001 -0.00001 -0.00003 2.08508 A18 2.09628 -0.00000 0.00002 -0.00005 -0.00003 2.09625 A19 2.09774 -0.00001 0.00002 -0.00006 -0.00003 2.09771 A20 2.10321 0.00002 -0.00004 0.00014 0.00010 2.10331 A21 2.08223 -0.00001 0.00001 -0.00008 -0.00007 2.08217 A22 1.89724 -0.00002 0.00017 -0.00037 -0.00019 1.89705 A23 1.93577 0.00002 -0.00023 0.00022 -0.00001 1.93575 A24 1.93574 0.00000 0.00002 0.00013 0.00015 1.93589 A25 1.90981 -0.00001 0.00001 -0.00011 -0.00010 1.90971 A26 1.90976 0.00000 0.00016 -0.00010 0.00006 1.90982 A27 1.87532 0.00001 -0.00013 0.00022 0.00010 1.87542 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 -3.14153 -0.00000 0.00014 -0.00018 -0.00004 -3.14156 D3 -3.14147 -0.00000 0.00013 -0.00028 -0.00015 3.14157 D4 0.00018 -0.00000 0.00028 -0.00046 -0.00018 0.00000 D5 0.00055 -0.00000 -0.00115 -0.00037 -0.00152 -0.00097 D6 2.10098 -0.00001 -0.00117 -0.00061 -0.00178 2.09920 D7 -2.09979 0.00001 -0.00147 -0.00010 -0.00157 -2.10136 D8 -3.14116 -0.00000 -0.00129 -0.00009 -0.00138 3.14065 D9 -1.04073 -0.00001 -0.00130 -0.00033 -0.00163 -1.04237 D10 1.04168 0.00001 -0.00160 0.00018 -0.00142 1.04026 D11 -3.14148 -0.00000 0.00010 -0.00019 -0.00010 -3.14158 D12 0.00005 -0.00000 0.00006 -0.00007 -0.00001 0.00004 D13 0.00005 -0.00000 -0.00004 -0.00002 -0.00006 -0.00001 D14 3.14158 0.00000 -0.00008 0.00010 0.00002 -3.14158 D15 3.14137 0.00001 -0.00015 0.00034 0.00019 3.14156 D16 -0.00017 0.00000 -0.00017 0.00031 0.00013 -0.00004 D17 -0.00016 0.00000 -0.00001 0.00016 0.00015 -0.00001 D18 3.14148 0.00000 -0.00003 0.00013 0.00010 3.14158 D19 0.00009 -0.00000 0.00008 -0.00015 -0.00007 0.00002 D20 -3.14148 0.00000 0.00005 -0.00007 -0.00002 -3.14150 D21 -3.14144 -0.00000 0.00012 -0.00028 -0.00016 3.14159 D22 0.00018 -0.00000 0.00009 -0.00019 -0.00011 0.00007 D23 -0.00011 0.00000 -0.00007 0.00018 0.00011 -0.00001 D24 3.14155 0.00000 -0.00001 0.00008 0.00006 -3.14157 D25 3.14145 0.00000 -0.00004 0.00009 0.00006 3.14151 D26 -0.00007 -0.00000 0.00002 -0.00001 0.00001 -0.00006 D27 0.00000 0.00000 0.00002 -0.00003 -0.00001 -0.00001 D28 -3.14143 -0.00000 -0.00000 -0.00014 -0.00015 -3.14158 D29 3.14153 0.00000 -0.00004 0.00007 0.00003 3.14156 D30 0.00009 -0.00000 -0.00006 -0.00004 -0.00010 -0.00001 D31 0.00013 -0.00000 0.00002 -0.00013 -0.00012 0.00002 D32 -3.14151 -0.00000 0.00004 -0.00010 -0.00006 -3.14157 D33 3.14156 0.00000 0.00004 -0.00002 0.00002 3.14158 D34 -0.00008 0.00000 0.00006 0.00001 0.00007 -0.00001 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003180 0.001800 NO RMS Displacement 0.000902 0.001200 YES Predicted change in Energy=-1.366562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.529401 1.721193 1.522440 2 6 0 -0.181098 0.574581 1.718492 3 6 0 1.182066 0.278295 2.277189 4 6 0 2.022420 1.361111 2.558630 5 6 0 3.283887 1.129135 3.073525 6 6 0 3.739400 -0.161773 3.319496 7 6 0 2.903185 -1.235941 3.039264 8 6 0 1.631102 -1.021453 2.521023 9 1 0 0.995427 -1.870856 2.309650 10 1 0 3.250069 -2.244580 3.227867 11 1 0 4.729806 -0.324559 3.722808 12 35 0 4.434750 2.614261 3.459020 13 1 0 1.663078 2.362375 2.365446 14 6 0 -1.109952 -0.580090 1.405276 15 1 0 -2.042966 -0.180706 1.014146 16 1 0 -0.663518 -1.250527 0.666328 17 1 0 -1.314852 -1.170465 2.302089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214278 0.000000 3 C 2.362355 1.502712 0.000000 4 C 2.777614 2.485951 1.399248 0.000000 5 C 4.159034 3.761617 2.403275 1.382110 0.000000 6 C 4.999764 4.298341 2.796430 2.417874 1.390841 7 C 4.777870 3.812509 2.415765 2.784140 2.395766 8 C 3.631397 2.544690 1.396579 2.414779 2.768029 9 H 3.980907 2.777380 2.157485 3.400341 3.849741 10 H 5.737615 4.690286 3.397841 3.867300 3.377414 11 H 6.056895 5.379843 3.878106 3.395104 2.150693 12 Br 5.402843 5.338144 4.175334 2.863638 1.917991 13 H 2.434900 2.648725 2.140689 1.081192 2.156218 14 C 2.376273 1.514642 2.598154 3.861378 5.001032 15 H 2.483237 2.129112 3.493823 4.614109 5.859360 16 H 3.095486 2.161202 2.887620 4.197109 5.199942 17 H 3.096203 2.161289 2.886889 4.196675 5.199199 6 7 8 9 10 6 C 0.000000 7 C 1.389828 0.000000 8 C 2.412785 1.390243 0.000000 9 H 3.386760 2.138924 1.081780 0.000000 10 H 2.141477 1.083168 2.148656 2.462966 0.000000 11 H 1.081695 2.152764 3.395867 4.281779 2.474080 12 Br 2.865195 4.164846 4.686011 5.767692 5.006519 13 H 3.404798 3.865200 3.387553 4.285921 4.948368 14 C 5.230243 4.382388 2.992167 2.629941 5.010204 15 H 6.225011 5.447847 4.059102 3.710360 6.097242 16 H 5.254557 4.283971 2.959332 2.416074 4.781818 17 H 5.253384 4.282470 2.957834 2.414124 4.780093 11 12 13 14 15 11 H 0.000000 12 Br 2.965350 0.000000 13 H 4.297309 2.990237 0.000000 14 C 6.288006 6.720525 4.155686 0.000000 15 H 7.295752 7.466597 4.693404 1.087661 0.000000 16 H 6.267968 6.980548 4.620942 1.093084 1.779992 17 H 6.266729 6.980012 4.620935 1.093069 1.780048 16 17 16 H 0.000000 17 H 1.762487 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0529888 0.4690326 0.3827095 Standard basis: 6-311+G(2d,p) (5D, 7F) 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8476949239 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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 off. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.65D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409828/Gau-94749.chk" B after Tr= 0.000008 -0.000838 0.000032 Rot= 1.000000 0.000067 -0.000001 -0.000026 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) = -2958.54965590 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000006133 0.000000493 -0.000001477 2 6 0.000003805 -0.000001143 0.000005054 3 6 0.000001251 0.000004001 -0.000002809 4 6 0.000003860 -0.000000861 0.000000701 5 6 -0.000002262 -0.000000837 -0.000001127 6 6 0.000003783 -0.000000606 0.000000185 7 6 -0.000005817 0.000000168 -0.000001983 8 6 0.000001787 -0.000000603 0.000001996 9 1 -0.000000359 -0.000001076 -0.000000934 10 1 0.000001453 0.000000114 0.000000010 11 1 -0.000000192 0.000001301 -0.000000430 12 35 0.000000761 0.000000947 -0.000000452 13 1 -0.000000631 -0.000000332 -0.000000090 14 6 0.000000094 -0.000004585 0.000001366 15 1 -0.000000598 -0.000001058 -0.000000318 16 1 0.000000606 0.000001210 -0.000000511 17 1 -0.000001409 0.000002865 0.000000821 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006133 RMS 0.000002151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008459 RMS 0.000001941 Search for a local minimum. Step number 4 out of a maximum of 88 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.27D-07 DEPred=-1.37D-07 R= 9.27D-01 Trust test= 9.27D-01 RLast= 3.97D-03 DXMaxT set to 5.52D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00153 0.01290 0.01714 0.01794 0.02000 Eigenvalues --- 0.02282 0.02341 0.02541 0.02619 0.02874 Eigenvalues --- 0.02907 0.05525 0.05808 0.11802 0.12361 Eigenvalues --- 0.12678 0.13295 0.13434 0.14166 0.14638 Eigenvalues --- 0.16336 0.19044 0.20010 0.20916 0.22130 Eigenvalues --- 0.22506 0.23005 0.25812 0.29924 0.32242 Eigenvalues --- 0.32412 0.33680 0.34705 0.35386 0.35690 Eigenvalues --- 0.35756 0.36045 0.36658 0.42376 0.43057 Eigenvalues --- 0.45956 0.47361 0.48760 0.881441000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.03772383D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84733 0.10027 0.05239 Iteration 1 RMS(Cart)= 0.00018437 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29465 0.00000 0.00000 -0.00000 0.00000 2.29466 R2 2.83971 0.00000 -0.00000 -0.00000 -0.00000 2.83971 R3 2.86226 0.00000 -0.00001 0.00002 0.00001 2.86227 R4 2.64420 0.00000 -0.00000 -0.00000 -0.00000 2.64419 R5 2.63915 0.00000 -0.00000 0.00001 0.00001 2.63916 R6 2.61181 -0.00000 0.00000 -0.00000 -0.00000 2.61181 R7 2.04316 -0.00000 -0.00000 0.00000 0.00000 2.04316 R8 2.62831 0.00000 0.00000 -0.00000 -0.00000 2.62831 R9 3.62448 0.00000 -0.00000 0.00001 0.00000 3.62448 R10 2.62639 0.00000 -0.00000 0.00001 0.00000 2.62640 R11 2.04411 -0.00000 0.00000 -0.00000 -0.00000 2.04411 R12 2.62718 -0.00000 0.00000 -0.00001 -0.00001 2.62717 R13 2.04689 0.00000 -0.00000 0.00000 0.00000 2.04689 R14 2.04427 0.00000 0.00000 0.00000 0.00000 2.04427 R15 2.05538 0.00000 0.00000 -0.00000 0.00000 2.05538 R16 2.06563 0.00000 -0.00001 -0.00000 -0.00001 2.06562 R17 2.06560 -0.00000 0.00001 -0.00001 0.00000 2.06560 A1 2.10181 0.00001 0.00000 0.00002 0.00003 2.10184 A2 2.10664 -0.00000 -0.00002 0.00000 -0.00002 2.10662 A3 2.07473 -0.00000 0.00002 -0.00003 -0.00001 2.07472 A4 2.05670 0.00001 0.00001 0.00002 0.00003 2.05673 A5 2.14132 -0.00001 -0.00001 -0.00002 -0.00003 2.14129 A6 2.08516 -0.00000 0.00001 -0.00001 -0.00000 2.08516 A7 2.08656 -0.00000 -0.00000 0.00000 -0.00000 2.08656 A8 2.07271 -0.00000 -0.00001 0.00000 -0.00000 2.07271 A9 2.12392 0.00000 0.00001 -0.00001 0.00000 2.12392 A10 2.11834 0.00000 -0.00000 0.00001 0.00000 2.11834 A11 2.08584 0.00000 0.00000 -0.00000 -0.00000 2.08584 A12 2.07901 -0.00000 0.00000 -0.00001 -0.00000 2.07900 A13 2.07674 -0.00000 0.00001 -0.00001 -0.00000 2.07674 A14 2.10074 -0.00000 0.00000 -0.00001 -0.00000 2.10074 A15 2.10570 0.00000 -0.00001 0.00002 0.00001 2.10570 A16 2.10186 0.00000 -0.00001 0.00001 0.00000 2.10186 A17 2.08508 -0.00000 0.00001 -0.00001 -0.00001 2.08507 A18 2.09625 0.00000 0.00000 0.00001 0.00001 2.09625 A19 2.09771 0.00000 0.00000 0.00000 0.00000 2.09771 A20 2.10331 -0.00000 -0.00001 0.00000 -0.00000 2.10331 A21 2.08217 -0.00000 0.00001 -0.00001 0.00000 2.08217 A22 1.89705 0.00000 -0.00001 0.00000 -0.00000 1.89704 A23 1.93575 -0.00000 0.00005 -0.00001 0.00004 1.93579 A24 1.93589 -0.00000 -0.00003 -0.00002 -0.00005 1.93585 A25 1.90971 -0.00000 0.00001 -0.00000 0.00001 1.90972 A26 1.90982 -0.00000 -0.00004 0.00001 -0.00003 1.90979 A27 1.87542 0.00000 0.00001 0.00002 0.00003 1.87545 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 -3.14156 0.00000 -0.00003 -0.00003 -0.00006 3.14156 D3 3.14157 -0.00000 -0.00001 0.00001 -0.00000 3.14156 D4 0.00000 -0.00000 -0.00003 -0.00003 -0.00006 -0.00006 D5 -0.00097 0.00000 0.00049 0.00001 0.00049 -0.00048 D6 2.09920 -0.00000 0.00053 -0.00000 0.00053 2.09973 D7 -2.10136 0.00000 0.00056 0.00000 0.00057 -2.10079 D8 3.14065 0.00000 0.00049 0.00000 0.00050 3.14115 D9 -1.04237 0.00000 0.00054 -0.00001 0.00053 -1.04184 D10 1.04026 0.00000 0.00057 -0.00000 0.00057 1.04083 D11 -3.14158 -0.00000 -0.00001 -0.00003 -0.00004 3.14157 D12 0.00004 -0.00000 -0.00001 -0.00002 -0.00003 0.00000 D13 -0.00001 -0.00000 0.00002 -0.00000 0.00001 0.00000 D14 -3.14158 0.00000 0.00001 0.00001 0.00002 -3.14156 D15 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D16 -0.00004 0.00000 0.00002 0.00004 0.00006 0.00002 D17 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00001 D18 3.14158 0.00000 -0.00001 0.00001 -0.00000 3.14158 D19 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 D20 -3.14150 0.00000 -0.00001 0.00000 -0.00000 -3.14150 D21 3.14159 -0.00000 -0.00000 -0.00002 -0.00002 3.14157 D22 0.00007 -0.00000 -0.00000 -0.00001 -0.00001 0.00006 D23 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 D24 -3.14157 0.00000 -0.00001 0.00002 0.00001 -3.14156 D25 3.14151 -0.00000 -0.00000 -0.00000 -0.00001 3.14150 D26 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00005 D27 -0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 D28 -3.14158 -0.00000 0.00002 -0.00002 0.00000 -3.14157 D29 3.14156 -0.00000 0.00000 -0.00001 -0.00001 3.14155 D30 -0.00001 -0.00000 0.00003 -0.00004 -0.00001 -0.00001 D31 0.00002 -0.00000 0.00001 -0.00002 -0.00000 0.00001 D32 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D33 3.14158 0.00000 -0.00001 0.00001 -0.00000 3.14158 D34 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000751 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.094930D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2143 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R3 R(2,14) 1.5146 -DE/DX = 0.0 ! ! R4 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3966 -DE/DX = 0.0 ! ! R6 R(4,5) 1.3821 -DE/DX = 0.0 ! ! R7 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R8 R(5,6) 1.3908 -DE/DX = 0.0 ! ! R9 R(5,12) 1.918 -DE/DX = 0.0 ! ! R10 R(6,7) 1.3898 -DE/DX = 0.0 ! ! R11 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R12 R(7,8) 1.3902 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R14 R(8,9) 1.0818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0877 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0931 -DE/DX = 0.0 ! ! R17 R(14,17) 1.0931 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4251 -DE/DX = 0.0 ! ! A2 A(1,2,14) 120.7015 -DE/DX = 0.0 ! ! A3 A(3,2,14) 118.8734 -DE/DX = 0.0 ! ! A4 A(2,3,4) 117.8401 -DE/DX = 0.0 ! ! A5 A(2,3,8) 122.6889 -DE/DX = 0.0 ! ! A6 A(4,3,8) 119.471 -DE/DX = 0.0 ! ! A7 A(3,4,5) 119.551 -DE/DX = 0.0 ! ! A8 A(3,4,13) 118.7575 -DE/DX = 0.0 ! ! A9 A(5,4,13) 121.6914 -DE/DX = 0.0 ! ! A10 A(4,5,6) 121.3717 -DE/DX = 0.0 ! ! A11 A(4,5,12) 119.5099 -DE/DX = 0.0 ! ! A12 A(6,5,12) 119.1184 -DE/DX = 0.0 ! ! A13 A(5,6,7) 118.9886 -DE/DX = 0.0 ! ! A14 A(5,6,11) 120.3637 -DE/DX = 0.0 ! ! A15 A(7,6,11) 120.6477 -DE/DX = 0.0 ! ! A16 A(6,7,8) 120.4278 -DE/DX = 0.0 ! ! A17 A(6,7,10) 119.466 -DE/DX = 0.0 ! ! A18 A(8,7,10) 120.1061 -DE/DX = 0.0 ! ! A19 A(3,8,7) 120.1898 -DE/DX = 0.0 ! ! A20 A(3,8,9) 120.5108 -DE/DX = 0.0 ! ! A21 A(7,8,9) 119.2994 -DE/DX = 0.0 ! ! A22 A(2,14,15) 108.6928 -DE/DX = 0.0 ! ! A23 A(2,14,16) 110.9106 -DE/DX = 0.0 ! ! A24 A(2,14,17) 110.9184 -DE/DX = 0.0 ! ! A25 A(15,14,16) 109.4183 -DE/DX = 0.0 ! ! A26 A(15,14,17) 109.4245 -DE/DX = 0.0 ! ! A27 A(16,14,17) 107.4535 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(1,2,3,8) 180.0016 -DE/DX = 0.0 ! ! D3 D(14,2,3,4) 179.9985 -DE/DX = 0.0 ! ! D4 D(14,2,3,8) 0.0001 -DE/DX = 0.0 ! ! D5 D(1,2,14,15) -0.0556 -DE/DX = 0.0 ! ! D6 D(1,2,14,16) 120.2753 -DE/DX = 0.0 ! ! D7 D(1,2,14,17) -120.3989 -DE/DX = 0.0 ! ! D8 D(3,2,14,15) 179.946 -DE/DX = 0.0 ! ! D9 D(3,2,14,16) -59.7232 -DE/DX = 0.0 ! ! D10 D(3,2,14,17) 59.6026 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0009 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0022 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -0.0006 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) -179.9994 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -180.0019 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.0022 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.0003 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 179.9994 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.001 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.9945 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 179.9997 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0042 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.0004 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) -179.999 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 179.9951 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.0034 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.0005 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) -179.999 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.998 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.0004 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0009 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) -179.9988 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 179.9993 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -2958.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.549655 -0.549588 -0.549382 -0.549035 -0.548546 R1 1.214481 1.214240 1.214167 1.213986 1.213780 R2 1.502339 1.502656 1.502453 1.502324 1.502208 R3 1.514679 1.514626 1.514606 1.514558 1.514438 R4 1.398814 1.399193 1.399053 1.398771 1.398470 R5 1.396974 1.396552 1.396477 1.396400 1.396230 R6 1.382729 1.382179 1.382350 1.382687 1.383062 R7 1.081129 1.081196 1.081209 1.081242 1.081272 R8 1.390212 1.390809 1.390710 1.390472 1.390278 R9 1.917895 1.917910 1.917916 1.917841 1.917756 R10 1.390443 1.389863 1.389933 1.390100 1.390201 R11 1.081692 1.081692 1.081684 1.081672 1.081653 R12 1.389674 1.390229 1.390196 1.390089 1.390059 R13 1.083152 1.083169 1.083172 1.083184 1.083192 R14 1.081875 1.081810 1.081885 1.081983 1.082115 R15 1.087717 1.087679 1.087725 1.087793 1.087879 R16 1.093066 1.093300 1.093509 1.093655 1.093747 R17 1.093066 1.092849 1.092629 1.092469 1.092369 A1 120.462207 120.418306 120.395211 120.360232 120.326945 A2 120.668559 120.725321 120.793460 120.910312 121.051661 A3 118.869233 118.855917 118.809526 118.725523 118.615074 A4 117.854285 117.837868 117.830180 117.810411 117.807891 A5 122.676696 122.681402 122.663042 122.642442 122.596435 A6 119.469018 119.479839 119.502959 119.537723 119.578296 A7 119.558456 119.545725 119.531564 119.511949 119.486261 A8 118.782199 118.776301 118.822230 118.891497 118.997812 A9 121.659346 121.677847 121.645739 121.595543 121.514268 A10 121.364601 121.370888 121.369623 121.366035 121.366169 A11 119.478667 119.505585 119.498074 119.479288 119.461513 A12 119.156732 119.123518 119.132286 119.154646 119.172276 A13 118.983280 118.989562 118.990861 118.992193 118.989190 A14 120.389716 120.361931 120.360795 120.369638 120.365790 A15 120.627004 120.648474 120.648224 120.637934 120.644658 A16 120.440700 120.428269 120.431365 120.438288 120.447437 A17 119.436266 119.465142 119.463455 119.453474 119.453969 A18 120.123034 120.106525 120.104922 120.107666 120.097677 A19 120.183946 120.184351 120.168326 120.142207 120.113508 A20 120.490419 120.506023 120.493115 120.479698 120.459425 A21 119.325635 119.309242 119.336961 119.374694 119.421588 A22 108.697050 108.705113 108.733978 108.786243 108.858920 A23 110.910517 110.757875 110.603507 110.476254 110.393981 A24 110.910517 111.059784 111.184067 111.254626 111.258270 A25 109.429234 109.229178 109.053731 108.915154 108.822310 A26 109.429234 109.612490 109.794590 109.946452 110.083678 A27 107.441722 107.452325 107.443654 107.430800 107.389145 D1 0.000000 5.999996 12.000071 18.000109 24.000006 D2 180.000000 -174.345422 -168.715166 -163.123007 -157.524485 D3 -180.000000 -174.243730 -168.484448 -162.714740 -156.904847 D4 0.000000 5.410853 10.800314 16.162144 21.570662 D5 0.000000 -2.399430 -4.600740 -6.355380 -7.573449 D6 120.347095 117.612569 115.119952 113.151118 111.814873 D7 -120.347095 -123.070797 -125.594626 -127.617253 -129.057056 D8 180.000000 177.845068 175.885776 174.363546 173.338224 D9 -59.652905 -62.142933 -64.393533 -66.129956 -67.273455 D10 59.652905 57.173701 54.891889 53.101672 51.854617 D11 180.000000 179.807219 179.585891 179.334669 179.076364 D12 0.000000 -0.320323 -0.658427 -1.025191 -1.385019 D13 0.000000 0.141192 0.277730 0.421663 0.553172 D14 180.000000 -179.986350 -179.966588 -179.938197 -179.908211 D15 180.000000 179.945257 179.927716 179.954506 -179.979809 D16 0.000000 0.172250 0.390734 0.629667 0.876626 D17 0.000000 -0.405614 -0.799031 -1.187285 -1.530311 D18 180.000000 179.821379 179.663986 179.487877 179.326124 D19 0.000000 0.136057 0.266328 0.385585 0.483869 D20 180.000000 -179.830075 -179.686700 -179.550173 -179.441010 D21 180.000000 -179.732580 -179.482234 -179.244513 -179.042772 D22 0.000000 0.301287 0.564738 0.819729 1.032349 D23 0.000000 -0.147695 -0.286621 -0.423330 -0.538337 D24 180.000000 179.918114 179.838399 179.751907 179.679257 D25 180.000000 179.818565 179.666575 179.512632 179.386754 D26 0.000000 -0.115627 -0.208405 -0.312131 -0.395652 D27 0.000000 -0.120008 -0.241222 -0.352116 -0.451641 D28 180.000000 179.971709 179.943313 179.922715 179.896503 D29 180.000000 179.813989 179.633387 179.472164 179.330140 D30 0.000000 -0.094293 -0.182077 -0.253006 -0.321716 D31 0.000000 0.396931 0.784485 1.157756 1.486013 D32 180.000000 -179.827351 -179.673188 -179.509951 -179.361532 D33 180.000000 -179.695376 -179.401238 -179.118877 -178.864376 D34 0.000000 0.080342 0.141090 0.213417 0.288078 6 7 8 9 10 Eigenvalues -- -0.547919 -0.547172 -0.546338 -0.545462 -0.544576 R1 1.213459 1.213074 1.212623 1.212103 1.211549 R2 1.502416 1.502927 1.503761 1.504899 1.506110 R3 1.514212 1.513837 1.513281 1.512680 1.512191 R4 1.398089 1.397707 1.397313 1.396864 1.396298 R5 1.396079 1.395874 1.395637 1.395326 1.395015 R6 1.383551 1.384041 1.384546 1.385035 1.385573 R7 1.081319 1.081379 1.081451 1.081543 1.081652 R8 1.389952 1.389651 1.389325 1.389027 1.388697 R9 1.917604 1.917493 1.917441 1.917451 1.917481 R10 1.390364 1.390456 1.390522 1.390557 1.390657 R11 1.081632 1.081606 1.081576 1.081546 1.081514 R12 1.389978 1.389968 1.389969 1.390012 1.389994 R13 1.083203 1.083218 1.083232 1.083243 1.083257 R14 1.082243 1.082369 1.082522 1.082731 1.083016 R15 1.087960 1.088035 1.088098 1.088184 1.088286 R16 1.093751 1.093643 1.093396 1.093056 1.092926 R17 1.092375 1.092526 1.092883 1.093364 1.093728 A1 120.300034 120.285781 120.300698 120.348073 120.449938 A2 121.225496 121.422013 121.633635 121.843171 122.034145 A3 118.466484 118.284374 118.060251 117.805822 117.513368 A4 117.805849 117.827983 117.893680 118.049050 118.312236 A5 122.550803 122.483012 122.382084 122.186634 121.872911 A6 119.615862 119.652441 119.683708 119.725889 119.778735 A7 119.464684 119.441248 119.417488 119.383251 119.339288 A8 119.120308 119.263257 119.427247 119.610599 119.798548 A9 121.412594 121.292264 121.151385 121.001737 120.857366 A10 121.365894 121.370654 121.382716 121.400449 121.422354 A11 119.432520 119.400776 119.364406 119.326276 119.285699 A12 119.201553 119.228559 119.252878 119.273257 119.291906 A13 118.980778 118.967443 118.946540 118.926852 118.908623 A14 120.375490 120.383352 120.395460 120.405729 120.416950 A15 120.643291 120.648790 120.657688 120.667209 120.674275 A16 120.463731 120.481716 120.501764 120.516070 120.524880 A17 119.445456 119.441376 119.439464 119.439632 119.440492 A18 120.089531 120.075379 120.057082 120.042587 120.032891 A19 120.082000 120.052591 120.029505 120.007556 119.986060 A20 120.445441 120.436602 120.424458 120.396772 120.346436 A21 119.464691 119.500441 119.532698 119.579686 119.650645 A22 108.961017 109.090075 109.265990 109.469791 109.667983 A23 110.376021 110.444220 110.624582 110.843372 110.898816 A24 111.164984 110.956744 110.586819 110.126684 109.802564 A25 108.808058 108.898200 109.129030 109.472072 109.763793 A26 110.183470 110.227834 110.198919 110.082782 109.992201 A27 107.311949 107.190562 107.005196 106.813101 106.673438 D1 30.000020 36.000022 42.000035 48.000022 53.999972 D2 -151.916302 -146.209208 -140.324920 -134.262573 -128.191971 D3 -151.015369 -145.003510 -138.832728 -132.611679 -126.569071 D4 27.068308 32.787260 38.842316 45.125726 51.238985 D5 -7.826382 -6.881608 -4.403124 -0.990669 1.306206 D6 111.596916 112.774180 115.759757 119.867985 122.696060 D7 -129.442896 -128.505607 -125.869815 -122.151966 -119.663969 D8 173.198819 174.133884 176.441348 179.630737 -178.115125 D9 -67.377883 -66.210328 -63.395770 -59.510609 -56.725270 D10 51.582304 52.509886 54.974658 58.469440 60.914701 D11 178.806561 178.587839 178.470327 178.486779 178.548661 D12 -1.750545 -2.057534 -2.237868 -2.269669 -2.241222 D13 0.664574 0.732234 0.730280 0.691790 0.693285 D14 -179.892533 -179.913139 -179.977915 179.935342 179.903402 D15 -179.872734 -179.786582 -179.773300 -179.857059 -179.936616 D16 1.153081 1.390391 1.561367 1.603400 1.562106 D17 -1.822520 -2.034754 -2.138540 -2.156509 -2.159956 D18 179.203295 179.142219 179.196126 179.303951 179.338765 D19 0.564247 0.636723 0.702311 0.751697 0.745976 D20 -179.370191 -179.325690 -179.302911 -179.297187 -179.328350 D21 -178.865484 -178.704419 -178.576935 -178.481042 -178.455554 D22 1.200078 1.333167 1.417844 1.470075 1.470120 D23 -0.627979 -0.693973 -0.715377 -0.717209 -0.704331 D24 179.611918 179.538866 179.486324 179.447993 179.436337 D25 179.306607 179.268504 179.289838 179.331649 179.370000 D26 -0.453496 -0.498657 -0.508461 -0.503149 -0.489332 D27 -0.545659 -0.626904 -0.713542 -0.769872 -0.785189 D28 179.865845 179.822644 179.759114 179.705740 179.694086 D29 179.213783 179.139620 179.084211 179.064481 179.073769 D30 -0.374714 -0.410831 -0.443132 -0.459907 -0.446956 D31 1.770633 1.990585 2.139669 2.205515 2.215572 D32 -179.245111 -179.175350 -179.183066 -179.242972 -179.272676 D33 -178.643525 -178.461817 -178.335908 -178.272966 -178.266542 D34 0.340731 0.372249 0.341357 0.278548 0.245210 11 12 13 14 15 Eigenvalues -- -0.543704 -0.542884 -0.542163 -0.541595 -0.541236 R1 1.210954 1.210431 1.209890 1.209486 1.209228 R2 1.507527 1.508935 1.510445 1.511771 1.512572 R3 1.511811 1.511372 1.511086 1.510682 1.510445 R4 1.395680 1.395101 1.394615 1.394234 1.394072 R5 1.394698 1.394406 1.394107 1.393845 1.393633 R6 1.386101 1.386586 1.386977 1.387273 1.387423 R7 1.081772 1.081897 1.082024 1.082140 1.082270 R8 1.388388 1.388075 1.387856 1.387666 1.387555 R9 1.917495 1.917573 1.917598 1.917719 1.917825 R10 1.390744 1.390844 1.390854 1.390869 1.390869 R11 1.081485 1.081454 1.081431 1.081415 1.081391 R12 1.389991 1.389972 1.390014 1.390073 1.390069 R13 1.083273 1.083289 1.083303 1.083317 1.083325 R14 1.083285 1.083525 1.083656 1.083715 1.083720 R15 1.088389 1.088479 1.088557 1.088608 1.088657 R16 1.093005 1.093224 1.093434 1.093672 1.093815 R17 1.093907 1.093995 1.094012 1.094021 1.094007 A1 120.570983 120.685244 120.756428 120.791497 120.755249 A2 122.201532 122.343685 122.457091 122.540894 122.607108 A3 117.223824 116.965712 116.780687 116.662813 116.635844 A4 118.628209 118.963345 119.235526 119.490042 119.622864 A5 121.502966 121.123967 120.818960 120.535566 120.398519 A6 119.834969 119.883511 119.925918 119.966323 119.978495 A7 119.293171 119.252494 119.220513 119.194123 119.184254 A8 119.984140 120.150475 120.304466 120.425178 120.539317 A9 120.717611 120.591771 120.469864 120.375671 120.271803 A10 121.446375 121.472204 121.492719 121.507013 121.521752 A11 119.246775 119.205751 119.177989 119.151992 119.129118 A12 119.306795 119.321993 119.329245 119.340961 119.349114 A13 118.889871 118.867219 118.846510 118.832601 118.810214 A14 120.427559 120.442062 120.448464 120.459200 120.460021 A15 120.682443 120.690621 120.704978 120.708187 120.729743 A16 120.532932 120.544107 120.558295 120.571123 120.589068 A17 119.441182 119.441671 119.444149 119.437884 119.447752 A18 120.024276 120.012951 119.996794 119.990743 119.963175 A19 119.964979 119.947953 119.932107 119.914422 119.910745 A20 120.294295 120.245502 120.209973 120.177557 120.131137 A21 119.724950 119.793006 119.846789 119.899360 119.951733 A22 109.827378 109.966650 110.064318 110.143024 110.210915 A23 110.788746 110.588886 110.380571 110.184515 109.993979 A24 109.658850 109.633852 109.653144 109.715382 109.779048 A25 109.952660 110.069643 110.134171 110.163036 110.188626 A26 109.973365 109.995567 110.047015 110.105253 110.124156 A27 106.589660 106.529495 106.500715 106.464959 106.476746 D1 59.999999 66.000131 72.000045 78.000226 84.000156 D2 -122.120556 -115.967147 -109.611430 -103.033418 -96.126765 D3 -120.680980 -114.822587 -108.854475 -102.776577 -96.475235 D4 57.198464 63.210136 69.534050 76.189779 83.397845 D5 2.155622 2.095944 1.675663 1.088215 0.560583 D6 123.816631 123.865146 123.453339 122.824869 122.248504 D7 -118.801159 -118.960710 -119.519380 -120.269832 -120.906172 D8 -177.151471 -177.066604 -177.454062 -178.120212 -178.954448 D9 -55.490462 -55.297403 -55.676386 -56.383558 -57.266527 D10 61.891749 61.876742 61.350895 60.521741 59.578798 D11 178.646838 178.818495 179.143269 179.623236 -179.646337 D12 -2.166949 -2.010778 -1.678881 -1.189399 -0.426669 D13 0.731078 0.760828 0.740087 0.650908 0.480044 D14 179.917291 179.931555 179.917937 179.838273 179.699711 D15 -179.979457 179.971996 179.856085 179.637833 179.239247 D16 1.469209 1.313157 1.071474 0.709368 0.158834 D17 -2.125167 -2.013190 -1.766454 -1.400730 -0.888125 D18 179.323499 179.327972 179.448936 179.670805 -179.968538 D19 0.674732 0.560928 0.397054 0.225259 0.035656 D20 -179.410264 -179.522673 -179.681848 -179.842641 179.989948 D21 -178.505358 -178.606047 -178.779403 -178.962519 -179.186147 D22 1.409646 1.310352 1.141695 0.969582 0.768145 D23 -0.672359 -0.617301 -0.497400 -0.344540 -0.141076 D24 179.456599 179.495901 179.581048 179.693843 179.805382 D25 179.412687 179.466396 179.581618 179.723485 179.904731 D26 -0.458355 -0.420402 -0.339934 -0.238132 -0.148811 D27 -0.743518 -0.654484 -0.544337 -0.415810 -0.271460 D28 179.717905 179.755543 179.773244 179.766204 179.754862 D29 179.127185 179.232024 179.377007 179.545709 179.782231 D30 -0.411392 -0.357950 -0.305412 -0.272277 -0.191447 D31 2.139932 1.966976 1.673786 1.286585 0.785674 D32 -179.300442 -179.368079 -179.537158 -179.781945 179.867751 D33 -178.324182 -178.445392 -178.645548 -178.896434 -179.240783 D34 0.235444 0.219554 0.143508 0.035036 -0.158706 16 17 18 19 20 Eigenvalues -- -0.541134 -0.541310 -0.541750 -0.542403 -0.543202 R1 1.209115 1.209217 1.209477 1.209933 1.210470 R2 1.512987 1.512829 1.511818 1.510716 1.509096 R3 1.510214 1.510042 1.510271 1.510276 1.510733 R4 1.393992 1.394117 1.394291 1.394564 1.394883 R5 1.393569 1.393574 1.393930 1.394224 1.394826 R6 1.387529 1.387526 1.387525 1.387522 1.387514 R7 1.082369 1.082417 1.082451 1.082338 1.082190 R8 1.387448 1.387381 1.387351 1.387207 1.387191 R9 1.917876 1.917994 1.917949 1.918119 1.918101 R10 1.390940 1.391020 1.391237 1.391482 1.391761 R11 1.081399 1.081399 1.081422 1.081437 1.081476 R12 1.390031 1.389934 1.389587 1.389283 1.388792 R13 1.083323 1.083326 1.083313 1.083296 1.083296 R14 1.083612 1.083460 1.083292 1.083095 1.082922 R15 1.088665 1.088642 1.088597 1.088509 1.088435 R16 1.093942 1.094058 1.094069 1.094195 1.094160 R17 1.093990 1.093898 1.093758 1.093525 1.093241 A1 120.672196 120.553167 120.442125 120.306931 120.199924 A2 122.635319 122.639069 122.605779 122.533266 122.421986 A3 116.692484 116.805838 116.945907 117.150336 117.368680 A4 119.730838 119.789114 119.900630 120.033650 120.292786 A5 120.272212 120.188625 120.059261 119.899234 119.646936 A6 119.988606 119.980026 119.939903 119.901026 119.839223 A7 119.185442 119.188851 119.223789 119.230763 119.270272 A8 120.605279 120.673565 120.691174 120.750729 120.766915 A9 120.205481 120.134365 120.082071 120.015413 119.959231 A10 121.515674 121.514546 121.485317 121.489393 121.461106 A11 119.124982 119.115976 119.128857 119.125962 119.135112 A12 119.359326 119.369458 119.385813 119.384628 119.403759 A13 118.810419 118.809315 118.826105 118.831250 118.854457 A14 120.460679 120.460969 120.443511 120.441345 120.429489 A15 120.728794 120.729434 120.729783 120.726617 120.714999 A16 120.596829 120.598799 120.592657 120.574976 120.557975 A17 119.436679 119.431233 119.421597 119.420444 119.405485 A18 119.966304 119.969075 119.983843 120.001268 120.032329 A19 119.902597 119.906433 119.922394 119.951925 119.986152 A20 120.083053 120.006456 119.902226 119.778026 119.622966 A21 120.009911 120.084277 120.173557 120.268883 120.390054 A22 110.244464 110.251504 110.224086 110.169902 110.068478 A23 109.887503 109.772902 109.678744 109.585142 109.515906 A24 109.861536 109.998053 110.171234 110.434146 110.685442 A25 110.176642 110.143178 110.097575 110.011067 109.953641 A26 110.153064 110.162145 110.143939 110.127415 110.057155 A27 106.448114 106.443092 106.456695 106.445714 106.497169 D1 90.000124 96.000212 102.000145 108.000140 113.999920 D2 -88.949063 -81.635876 -74.358478 -67.311811 -60.589917 D3 -90.007505 -83.507974 -77.118224 -70.908764 -64.911133 D4 91.043309 98.855937 106.523153 113.779286 120.499030 D5 0.092659 -0.495515 -1.250715 -2.120459 -2.858221 D6 121.717612 121.017227 120.126162 119.053564 118.135692 D7 -121.485822 -122.179578 -123.008145 -123.995355 -124.743858 D8 -179.899550 179.001532 177.846990 176.762228 176.026831 D9 -58.274597 -59.485726 -60.776134 -62.063750 -62.979257 D10 58.521969 57.317469 56.089559 54.887331 54.141194 D11 -178.766034 -177.763989 -176.776713 -175.939444 -175.356149 D12 0.526433 1.584209 2.597324 3.420638 3.955101 D13 0.186167 -0.122917 -0.413707 -0.627579 -0.776728 D14 179.478634 179.225281 178.960330 178.732503 178.534522 D15 178.717933 178.079930 177.445722 176.916388 176.574335 D16 -0.515731 -1.308231 -2.064064 -2.691929 -3.095974 D17 -0.228535 0.448375 1.088538 1.598171 1.959689 D18 -179.462200 -178.939786 -178.421249 -178.010146 -177.710619 D19 -0.116753 -0.268780 -0.415735 -0.556220 -0.657323 D20 179.833736 179.679546 179.541669 179.395462 179.287884 D21 -179.412111 -179.620568 -179.793662 -179.921099 -179.974238 D22 0.538378 0.327759 0.163742 0.030583 -0.029031 D23 0.086979 0.327098 0.558139 0.754138 0.892517 D24 179.968068 -179.864857 -179.721979 -179.566673 -179.478363 D25 -179.863397 -179.621100 -179.399158 -179.197422 -179.052545 D26 0.017693 0.186945 0.320724 0.481768 0.576574 D27 -0.127854 0.005924 0.129737 0.234005 0.310534 D28 179.714181 179.662151 179.627828 179.572044 179.564323 D29 179.991385 -179.801588 -179.589317 -179.444239 -179.317493 D30 -0.166579 -0.145361 -0.091226 -0.106200 -0.063704 D31 0.199926 -0.390521 -0.948499 -1.404595 -1.731032 D32 179.434156 178.997159 178.559943 178.201778 177.936718 D33 -179.641274 179.955098 179.556228 179.261206 179.019854 D34 -0.407044 -0.657222 -0.935330 -1.132421 -1.312396 21 22 23 24 25 Eigenvalues -- -0.544077 -0.544971 -0.545849 -0.546696 -0.547491 R1 1.211059 1.211650 1.212207 1.212726 1.213179 R2 1.507605 1.506285 1.505081 1.504025 1.503137 R3 1.511102 1.511565 1.512189 1.512881 1.513555 R4 1.395231 1.395601 1.395992 1.396343 1.396694 R5 1.395401 1.395965 1.396415 1.396715 1.396931 R6 1.387498 1.387461 1.387398 1.387271 1.387110 R7 1.081957 1.081676 1.081395 1.081211 1.081092 R8 1.387081 1.387029 1.387009 1.387092 1.387161 R9 1.918211 1.918272 1.918401 1.918411 1.918485 R10 1.392078 1.392330 1.392564 1.392722 1.392886 R11 1.081504 1.081537 1.081564 1.081599 1.081627 R12 1.388316 1.387873 1.387496 1.387204 1.386964 R13 1.083279 1.083272 1.083267 1.083261 1.083256 R14 1.082749 1.082582 1.082435 1.082307 1.082206 R15 1.088341 1.088236 1.088138 1.088063 1.088018 R16 1.094107 1.093910 1.093491 1.092931 1.092517 R17 1.092981 1.092871 1.093034 1.093433 1.093730 A1 120.096045 120.007420 119.961134 119.962409 120.011086 A2 122.262961 122.082084 121.881111 121.656128 121.431638 A3 117.634083 117.905635 118.152487 118.372551 118.545281 A4 120.609628 120.963680 121.265987 121.457161 121.567228 A5 119.364455 119.077074 118.850006 118.723130 118.675218 A6 119.776337 119.710489 119.657407 119.624348 119.600448 A7 119.298010 119.329057 119.352882 119.375547 119.395970 A8 120.810619 120.857957 120.900303 120.915716 120.912862 A9 119.887171 119.808396 119.742710 119.705845 119.689098 A10 121.452059 121.443877 121.438091 121.421012 121.403817 A11 119.142462 119.148787 119.155976 119.177270 119.196251 A12 119.405444 119.407290 119.405880 119.401677 119.399911 A13 118.869280 118.880583 118.891666 118.909701 118.926570 A14 120.419897 120.412751 120.406525 120.391853 120.381908 A15 120.709661 120.705503 120.700796 120.697693 120.691048 A16 120.536545 120.519863 120.504786 120.493774 120.486981 A17 119.402183 119.396062 119.391702 119.383377 119.374189 A18 120.056616 120.079429 120.099266 120.119329 120.136153 A19 120.030253 120.076461 120.117508 120.142972 120.160018 A20 119.462342 119.294420 119.132442 118.983591 118.853917 A21 120.506757 120.628557 120.749525 120.872944 120.985621 A22 109.936763 109.756935 109.533431 109.302041 109.111397 A23 109.515976 109.664912 110.047452 110.593376 111.021575 A24 110.931015 111.058960 110.969290 110.686158 110.449285 A25 109.904607 109.932686 110.054922 110.202033 110.248052 A26 109.950659 109.744222 109.411685 109.024051 108.771882 A27 106.544120 106.635278 106.787854 107.000201 107.201189 D1 119.999868 126.000026 131.999994 137.999958 143.999988 D2 -54.248503 -48.253406 -42.511047 -36.900410 -31.424530 D3 -59.065445 -53.214688 -47.180778 -40.932199 -34.758316 D4 126.686184 132.531881 138.308181 144.167433 149.817165 D5 -3.165982 -2.195898 0.725435 4.938424 8.012025 D6 117.684165 118.669909 121.842715 126.436797 129.717168 D7 -124.992002 -123.725509 -120.180402 -115.155994 -111.504915 D8 175.877687 177.001508 179.889594 -176.148414 -173.248105 D9 -63.272166 -62.132685 -58.993126 -54.650042 -51.542962 D10 54.051668 55.471897 58.983757 63.757168 67.234956 D11 -175.061929 -175.044415 -175.225853 -175.493114 -175.873803 D12 4.191630 4.174686 4.035144 3.886368 3.601010 D13 -0.837146 -0.827006 -0.758443 -0.637846 -0.490749 D14 178.416413 178.392095 178.502553 178.741636 178.984064 D15 176.451801 176.528495 176.726216 176.943746 177.221212 D16 -3.256966 -3.200614 -3.012421 -2.802965 -2.538653 D17 2.154801 2.201730 2.125007 1.947776 1.704600 D18 -177.553965 -177.527379 -177.613630 -177.798935 -178.055265 D19 -0.738441 -0.784799 -0.798620 -0.790230 -0.766227 D20 179.192349 179.137290 179.117152 179.135162 179.180146 D21 180.000989 179.987774 179.931702 179.822675 179.752445 D22 -0.068221 -0.090137 -0.152526 -0.251933 -0.301182 D23 0.980999 1.007975 0.976945 0.897631 0.799534 D24 -179.408268 -179.381654 -179.386551 -179.415753 -179.449164 D25 -178.949613 -178.913916 -178.938621 -179.027597 -179.146732 D26 0.661120 0.696455 0.697883 0.659020 0.604570 D27 0.357997 0.388092 0.410115 0.431569 0.432196 D28 179.573496 179.604619 179.661253 179.749890 179.837955 D29 -179.251571 -179.221101 -179.225285 -179.254059 -179.318312 D30 -0.036072 -0.004574 0.025852 0.064262 0.087447 D31 -1.920678 -1.988624 -1.957768 -1.851811 -1.682384 D32 177.785009 177.736825 177.776586 177.890045 178.072283 D33 178.868957 178.800206 178.796399 178.834892 178.916392 D34 -1.425356 -1.474345 -1.469248 -1.423252 -1.328941 26 27 28 29 30 Eigenvalues -- -0.548196 -0.548781 -0.549235 -0.549555 -0.549744 R1 1.213578 1.213907 1.214158 1.214333 1.214436 R2 1.502607 1.502446 1.502504 1.502653 1.502793 R3 1.513953 1.514171 1.514273 1.514313 1.514321 R4 1.396968 1.397271 1.397505 1.397678 1.397779 R5 1.397166 1.397397 1.397609 1.397791 1.397897 R6 1.387005 1.386905 1.386854 1.386821 1.386813 R7 1.080995 1.080864 1.080739 1.080630 1.080562 R8 1.387205 1.387217 1.387189 1.387157 1.387139 R9 1.918456 1.918557 1.918607 1.918677 1.918709 R10 1.393022 1.393141 1.393231 1.393314 1.393342 R11 1.081658 1.081678 1.081695 1.081709 1.081716 R12 1.386735 1.386528 1.386366 1.386203 1.386140 R13 1.083254 1.083256 1.083259 1.083259 1.083261 R14 1.082105 1.082038 1.081971 1.081938 1.081905 R15 1.087971 1.087868 1.087779 1.087700 1.087654 R16 1.092360 1.092359 1.092474 1.092657 1.092874 R17 1.093818 1.093820 1.093713 1.093561 1.093363 A1 120.062875 120.110968 120.156208 120.185670 120.208616 A2 121.231032 121.062125 120.923989 120.815407 120.748967 A3 118.695019 118.818649 118.914988 118.996785 119.041871 A4 121.675704 121.782050 121.875554 121.949784 121.993724 A5 118.639188 118.612066 118.593233 118.573217 118.567656 A6 119.570940 119.532421 119.490941 119.459560 119.434363 A7 119.426789 119.452611 119.482617 119.502710 119.520920 A8 120.913956 120.927764 120.943926 120.957971 120.969584 A9 119.657687 119.618391 119.572593 119.538865 119.509369 A10 121.380409 121.372073 121.363812 121.359544 121.355947 A11 119.219654 119.229637 119.237037 119.244186 119.245438 A12 119.399927 119.398287 119.399151 119.396270 119.398615 A13 118.940693 118.944333 118.942877 118.942274 118.938579 A14 120.373025 120.369072 120.369349 120.367734 120.369837 A15 120.686030 120.686464 120.687723 120.689971 120.691580 A16 120.487738 120.487581 120.492614 120.494298 120.498746 A17 119.364276 119.358115 119.354044 119.346639 119.347122 A18 120.146110 120.153164 120.152732 120.158824 120.154077 A19 120.173872 120.198136 120.219733 120.238328 120.250623 A20 118.745415 118.642213 118.564925 118.495530 118.465966 A21 121.080353 121.159354 121.215146 121.266036 121.283382 A22 108.969263 108.867183 108.793737 108.740223 108.709389 A23 111.250005 111.335747 111.317017 111.236181 111.108569 A24 110.373448 110.381061 110.477504 110.608377 110.770193 A25 110.190500 110.096076 109.955820 109.791065 109.602900 A26 108.690496 108.729087 108.844171 109.008727 109.192826 A27 107.327035 107.393014 107.418174 107.426813 107.431136 D1 149.999913 155.999941 161.999890 167.999867 173.999939 D2 -26.097336 -20.867324 -15.679144 -10.472068 -5.244849 D3 -28.804578 -22.965911 -17.209337 -11.472513 -5.733157 D4 155.098173 160.166824 165.111630 170.055551 175.022055 D5 9.050151 8.614325 7.118898 5.080467 2.664541 D6 130.735620 130.168508 128.437033 126.106853 123.357167 D7 -110.232637 -110.657209 -112.306026 -114.591828 -117.312922 D8 -172.159890 -172.430022 -173.678152 -175.450579 -177.603849 D9 -50.474421 -50.875839 -52.360018 -54.424193 -56.911223 D10 68.557322 68.298444 66.896924 64.877125 62.418688 D11 -176.405524 -177.041086 -177.758808 -178.490384 -179.244169 D12 3.137319 2.553275 1.901575 1.263333 0.625540 D13 -0.343825 -0.201953 -0.100066 -0.031620 -0.005741 D14 179.199018 179.392409 179.560317 179.722096 179.863968 D15 177.610735 178.052800 178.547655 179.028414 179.516451 D16 -2.173229 -1.751103 -1.293485 -0.855267 -0.422414 D17 1.429398 1.113387 0.811966 0.517525 0.251880 D18 -178.354566 -178.690516 -179.029174 -179.366156 -179.686985 D19 -0.721678 -0.641886 -0.525926 -0.375788 -0.195698 D20 179.240274 179.338736 179.464064 179.617913 179.799807 D21 179.729662 179.758377 179.808981 179.866964 179.932671 D22 -0.308386 -0.261001 -0.201029 -0.139335 -0.071823 D23 0.692583 0.566273 0.433330 0.292374 0.148370 D24 -179.488660 -179.564473 -179.648817 -179.759505 -179.874306 D25 -179.269301 -179.414317 -179.556644 -179.701317 -179.847129 D26 0.549456 0.454937 0.361209 0.246803 0.130195 D27 0.409154 0.358932 0.289472 0.201097 0.101641 D28 179.911643 179.971077 -179.994031 -179.976572 -179.983709 D29 -179.409018 -179.509895 -179.628111 -179.746851 -179.875608 D30 0.093471 0.102250 0.088385 0.075480 0.039042 D31 -1.468782 -1.197855 -0.911598 -0.605720 -0.301614 D32 178.310056 178.601029 178.925261 179.274683 179.635500 D33 179.032625 179.193089 179.374174 179.573395 179.784427 D34 -1.188537 -1.008026 -0.788967 -0.546202 -0.278460 31 32 33 34 35 Eigenvalues -- -0.549807 -0.549744 -0.549556 -0.549237 -0.548784 R1 1.214468 1.214442 1.214335 1.214166 1.213940 R2 1.502863 1.502797 1.502653 1.502487 1.502438 R3 1.514319 1.514312 1.514297 1.514254 1.514189 R4 1.397819 1.397776 1.397670 1.397496 1.397306 R5 1.397951 1.397902 1.397803 1.397602 1.397548 R6 1.386801 1.386825 1.386813 1.386881 1.386806 R7 1.080529 1.080552 1.080629 1.080735 1.080849 R8 1.387117 1.387122 1.387165 1.387172 1.387248 R9 1.918742 1.918733 1.918715 1.918661 1.918636 R10 1.393372 1.393342 1.393308 1.393227 1.393216 R11 1.081716 1.081718 1.081700 1.081700 1.081637 R12 1.386088 1.386143 1.386204 1.386364 1.386382 R13 1.083262 1.083257 1.083264 1.083251 1.083297 R14 1.081898 1.081905 1.081930 1.081979 1.082020 R15 1.087633 1.087652 1.087705 1.087779 1.087896 R16 1.093115 1.093353 1.093555 1.093721 1.093793 R17 1.093127 1.092886 1.092669 1.092478 1.092368 A1 120.212985 120.205915 120.183080 120.152837 120.088156 A2 120.727137 120.748509 120.813058 120.917545 121.038821 A3 119.059878 119.045054 119.001766 118.924945 118.864189 A4 122.011518 121.998275 121.956685 121.886002 121.764779 A5 118.562365 118.564589 118.568077 118.580562 118.641103 A6 119.426117 119.432943 119.457851 119.492809 119.521054 A7 119.525764 119.521158 119.504969 119.478830 119.464231 A8 120.972426 120.970967 120.958929 120.946880 120.924713 A9 119.501810 119.507751 119.535643 119.573389 119.609965 A10 121.356144 121.356483 121.359292 121.364861 121.370313 A11 119.248124 119.244133 119.247754 119.236257 119.247677 A12 119.395732 119.399384 119.392953 119.398880 119.382005 A13 118.937034 118.938600 118.940496 118.945526 118.937380 A14 120.370647 120.369179 120.371122 120.365204 120.390190 A15 120.692319 120.692218 120.688360 120.689220 120.672261 A16 120.500128 120.498125 120.496472 120.488729 120.496910 A17 119.342281 119.348499 119.344668 119.357251 119.333730 A18 120.157591 120.153313 120.158624 120.153411 120.168303 A19 120.254813 120.251877 120.237653 120.221933 120.196948 A20 118.448501 118.467752 118.499114 118.563115 118.618655 A21 121.296686 121.280343 121.263121 121.214759 121.184059 A22 108.700655 108.708751 108.739682 108.789003 108.881209 A23 110.943898 110.775620 110.613954 110.483536 110.376268 A24 110.942121 111.105541 111.235802 111.316272 111.339708 A25 109.404629 109.198185 109.009759 108.842863 108.725047 A26 109.399231 109.600144 109.785588 109.957766 110.059980 A27 107.426049 107.426855 107.426565 107.417075 107.419355 D1 -179.999903 -173.999884 -167.999866 -161.999887 -155.999789 D2 0.004311 5.250595 10.474322 15.668962 20.875691 D3 -0.000295 5.739157 11.477798 17.221043 22.930322 D4 -179.996081 -175.010364 -170.048015 -165.110108 -160.194198 D5 0.031443 -2.586978 -5.026157 -7.081581 -8.624697 D6 120.371020 117.399989 114.650440 112.342429 110.647676 D7 -120.300371 -123.273886 -126.045136 -128.398528 -130.145657 D8 -179.968163 177.675441 175.499574 173.703647 172.455729 D9 -59.628586 -62.337593 -64.823830 -66.872343 -68.271899 D10 59.700023 56.988532 54.480595 52.386700 50.934769 D11 180.001255 179.247196 178.488994 177.743486 177.066373 D12 -0.000157 -0.623807 -1.263324 -1.909772 -2.552027 D13 -0.002994 0.003041 0.028008 0.095345 0.217723 D14 179.995594 -179.867963 -179.724310 -179.557913 -179.400677 D15 -180.000627 -179.519092 -179.026871 -178.530034 -178.083029 D16 -0.004822 0.419693 0.852643 1.312230 1.708209 D17 0.003475 -0.248932 -0.513651 -0.804065 -1.135817 D18 179.999280 179.689853 179.365863 179.038200 178.655421 D19 0.000196 0.194928 0.376302 0.526221 0.634342 D20 179.996243 -179.805467 -179.619100 -179.458451 -179.340690 D21 180.001587 -179.932163 -179.867817 -179.815705 -179.742182 D22 -0.002366 0.067443 0.136781 0.199624 0.282787 D23 0.002131 -0.144405 -0.290027 -0.432364 -0.560665 D24 -179.997562 179.876629 179.763730 179.648267 179.588140 D25 -179.993911 179.855990 179.705369 179.552283 179.414333 D26 0.006397 -0.122976 -0.240874 -0.367086 -0.436862 D27 -0.001648 -0.105338 -0.203194 -0.287220 -0.371171 D28 180.000086 179.985267 179.973276 179.996171 -179.997722 D29 179.998043 179.873558 179.742873 179.631880 179.479591 D30 -0.000223 -0.035837 -0.080657 -0.084729 -0.146960 D31 -0.001147 0.301889 0.604724 0.904878 1.218700 D32 -179.996830 -179.635144 -179.271403 -178.933133 -178.567091 D33 179.997105 -179.789446 -179.573185 -179.380773 -179.157871 D34 0.001422 0.273520 0.550688 0.781215 1.056337 36 37 38 39 40 Eigenvalues -- -0.548199 -0.547493 -0.546696 -0.545849 -0.544972 R1 1.213585 1.213180 1.212724 1.212224 1.211648 R2 1.502619 1.503137 1.504005 1.505081 1.506267 R3 1.513959 1.513571 1.512925 1.512169 1.511590 R4 1.396997 1.396695 1.396349 1.395974 1.395601 R5 1.397152 1.396928 1.396691 1.396421 1.395962 R6 1.386999 1.387112 1.387280 1.387409 1.387474 R7 1.080989 1.081091 1.081197 1.081382 1.081658 R8 1.387201 1.387162 1.387081 1.387018 1.387027 R9 1.918517 1.918449 1.918370 1.918309 1.918228 R10 1.393023 1.392884 1.392725 1.392560 1.392339 R11 1.081653 1.081625 1.081599 1.081566 1.081536 R12 1.386740 1.386965 1.387218 1.387488 1.387871 R13 1.083256 1.083258 1.083259 1.083264 1.083270 R14 1.082109 1.082200 1.082308 1.082434 1.082583 R15 1.087955 1.088016 1.088064 1.088138 1.088238 R16 1.093835 1.093727 1.093430 1.093022 1.092874 R17 1.092355 1.092515 1.092927 1.093499 1.093911 A1 120.060286 120.007221 119.966448 119.952452 120.006951 A2 121.233276 121.433849 121.657729 121.875897 122.081625 A3 118.695085 118.546587 118.366664 118.166568 117.906563 A4 121.673171 121.564317 121.450082 121.274386 120.962044 A5 118.639312 118.675393 118.724955 118.838720 119.077402 A6 119.572521 119.601812 119.628597 119.659860 119.711414 A7 119.421858 119.396084 119.372629 119.351423 119.327533 A8 120.916101 120.910587 120.911232 120.899162 120.856412 A9 119.660428 119.691295 119.713270 119.745284 119.811422 A10 121.384082 121.401751 121.420331 121.436743 121.444433 A11 119.219445 119.200050 119.177386 119.159758 119.147261 A12 119.396459 119.398171 119.402242 119.403453 119.408265 A13 118.941441 118.928850 118.912555 118.894347 118.881104 A14 120.372554 120.380029 120.390378 120.403208 120.412065 A15 120.685740 120.690649 120.696328 120.701442 120.705668 A16 120.484455 120.486254 120.491960 120.502747 120.518629 A17 119.366282 119.375261 119.384459 119.391054 119.396371 A18 120.147409 120.135793 120.120020 120.101949 120.080316 A19 120.176352 120.159067 120.141408 120.117425 120.077233 A20 118.740387 118.854104 118.985304 119.131435 119.294624 A21 121.082868 120.986367 120.872774 120.750592 120.627564 A22 108.969996 109.110617 109.299098 109.532366 109.752638 A23 110.361716 110.443756 110.678684 110.978480 111.063205 A24 111.253160 111.028691 110.599697 110.040691 109.666642 A25 108.689972 108.769649 109.023319 109.416927 109.741703 A26 110.197868 110.248359 110.204374 110.047831 109.932568 A27 107.327936 107.202133 107.002722 106.788323 106.636405 D1 -149.999975 -143.999959 -137.999933 -131.999920 -125.999976 D2 26.083229 31.404733 36.887593 42.506001 48.249110 D3 28.789588 34.740457 40.917530 47.195321 53.214681 D4 -155.127208 -149.854852 -144.194943 -138.298759 -132.536233 D5 -9.075395 -8.032792 -4.983802 -0.635331 2.175701 D6 110.200139 111.477547 115.103169 120.282262 123.702048 D7 -130.772608 -129.742387 -126.487214 -121.738851 -118.688342 D8 172.149817 173.245573 176.117966 -179.814227 -177.021647 D9 -68.574649 -67.244088 -63.795064 -58.896633 -55.495300 D10 50.452604 51.535978 54.614553 59.082253 62.114309 D11 176.383285 175.854655 175.479248 175.206850 175.036879 D12 -3.153040 -3.624847 -3.902764 -4.051880 -4.178602 D13 0.335816 0.491665 0.637064 0.745341 0.823878 D14 -179.200509 -178.987837 -178.744948 -178.513389 -178.391603 D15 -177.583712 -177.201691 -176.927055 -176.710776 -176.522374 D16 2.190620 2.553464 2.814638 3.021918 3.202607 D17 -1.416280 -1.704708 -1.944278 -2.114253 -2.200049 D18 178.358052 178.050447 177.797415 177.618441 177.524932 D19 0.721547 0.765129 0.788145 0.804782 0.786798 D20 -179.235579 -179.173384 -179.137261 -179.116429 -179.138323 D21 -179.736230 -179.748936 -179.822334 -179.927808 -179.989393 D22 0.306643 0.312551 0.252260 0.150982 0.085487 D23 -0.689412 -0.799097 -0.895410 -0.973757 -1.007397 D24 179.496906 179.449084 179.415212 179.387854 179.381991 D25 179.267640 179.139297 179.029832 178.947265 178.917532 D26 -0.546042 -0.612522 -0.659545 -0.691123 -0.693081 D27 -0.407163 -0.431796 -0.431027 -0.415713 -0.390124 D28 -179.912595 -179.835747 -179.745393 -179.666586 -179.603416 D29 179.405918 179.319229 179.257370 179.221563 179.219309 D30 -0.099515 -0.084722 -0.056996 -0.029310 0.006017 D31 1.458608 1.681807 1.848361 1.956370 1.989520 D32 -178.310352 -178.068047 -177.888386 -177.771937 -177.731748 D33 -179.039830 -178.918783 -178.842324 -178.798088 -178.802572 D34 1.191210 1.331363 1.420929 1.473605 1.476160 41 42 43 44 45 Eigenvalues -- -0.544077 -0.543201 -0.542401 -0.541748 -0.541310 R1 1.211048 1.210452 1.209912 1.209481 1.209224 R2 1.507621 1.509111 1.510610 1.511899 1.512727 R3 1.511129 1.510729 1.510414 1.510197 1.510126 R4 1.395233 1.394888 1.394570 1.394309 1.394076 R5 1.395410 1.394835 1.394303 1.393875 1.393642 R6 1.387498 1.387500 1.387511 1.387515 1.387559 R7 1.081946 1.082192 1.082359 1.082441 1.082427 R8 1.387083 1.387168 1.387240 1.387320 1.387380 R9 1.918152 1.918092 1.918042 1.918000 1.917928 R10 1.392077 1.391781 1.391488 1.391224 1.391043 R11 1.081505 1.081471 1.081443 1.081420 1.081400 R12 1.388311 1.388780 1.389234 1.389621 1.389878 R13 1.083277 1.083290 1.083301 1.083310 1.083330 R14 1.082749 1.082922 1.083103 1.083291 1.083455 R15 1.088341 1.088441 1.088520 1.088596 1.088645 R16 1.092987 1.093249 1.093524 1.093741 1.093929 R17 1.094099 1.094145 1.094138 1.094104 1.094013 A1 120.089678 120.198845 120.311870 120.435212 120.562304 A2 122.263602 122.417043 122.532647 122.603981 122.636163 A3 117.639697 117.374613 117.146006 116.954674 116.799684 A4 120.612629 120.293548 120.049839 119.889886 119.798371 A5 119.364550 119.650375 119.891504 120.070933 120.182148 A6 119.772804 119.834834 119.892350 119.939454 119.977212 A7 119.299444 119.270722 119.242075 119.215888 119.194275 A8 120.809584 120.766709 120.731298 120.701240 120.663482 A9 119.886703 119.958969 120.023488 120.079843 120.139046 A10 121.453334 121.465192 121.480646 121.497186 121.509114 A11 119.139703 119.133644 119.125433 119.121372 119.121814 A12 119.406930 119.401137 119.393899 119.381424 119.369056 A13 118.867327 118.851093 118.834076 118.819600 118.810911 A14 120.421349 120.431302 120.440584 120.451970 120.455829 A15 120.710154 120.716556 120.724510 120.727867 120.732949 A16 120.536814 120.557386 120.576859 120.590639 120.600551 A17 119.402104 119.407954 119.415866 119.423634 119.428196 A18 120.056414 120.030481 120.004051 119.983689 119.970318 A19 120.032893 119.989993 119.953394 119.927451 119.905800 A20 119.463140 119.625245 119.775469 119.900435 120.007156 A21 120.503313 120.383945 120.269965 120.170300 120.084146 A22 109.929841 110.067908 110.166622 110.225793 110.249702 A23 110.926965 110.680068 110.416615 110.180832 109.986013 A24 109.522597 109.525692 109.583325 109.676540 109.784829 A25 109.941443 110.051184 110.118353 110.148592 110.151398 A26 109.910164 109.954060 110.025993 110.089914 110.150552 A27 106.552783 106.499061 106.463233 106.450317 106.448655 D1 -119.999988 -113.999933 -107.999953 -101.999946 -95.999829 D2 54.243154 60.587383 67.308532 74.367355 81.635235 D3 59.057767 64.905842 70.908308 77.122340 83.518244 D4 -126.699091 -120.506843 -113.783208 -106.510359 -98.846692 D5 3.065608 2.792566 2.083737 1.229909 0.480855 D6 124.872654 124.666730 123.933420 123.000642 122.142372 D7 -117.791248 -118.207760 -119.105556 -120.137095 -121.047709 D8 -175.970259 -176.087130 -176.798355 -177.871758 -179.026365 D9 -54.163213 -54.212966 -54.948672 -56.101026 -57.364847 D10 63.172885 62.912544 62.012351 60.761237 59.445071 D11 175.052514 175.354998 175.941516 176.776460 177.762623 D12 -4.195007 -3.954433 -3.414043 -2.590941 -1.587868 D13 0.832771 0.777678 0.633071 0.404342 0.122662 D14 -178.414750 -178.531753 -178.722488 -178.963059 -179.227829 D15 -176.442091 -176.571626 -176.914766 -177.447848 -178.090258 D16 3.265069 3.100813 2.692472 2.063137 1.291077 D17 -2.149896 -1.959211 -1.598834 -1.082359 -0.459443 D18 177.557264 177.713229 178.008404 178.428627 178.921892 D19 0.739162 0.655679 0.548114 0.420503 0.276737 D20 -179.194119 -179.284345 -179.398610 -179.530220 -179.675931 D21 179.993747 179.970790 179.908323 179.791914 179.630706 D22 0.060465 0.030767 -0.038400 -0.158809 -0.321961 D23 -0.978650 -0.891695 -0.748588 -0.555055 -0.331288 D24 179.412221 179.478252 179.580639 179.716000 179.869986 D25 178.954456 179.048171 179.197995 179.395543 179.621265 D26 -0.654672 -0.581882 -0.472778 -0.333402 -0.177461 D27 -0.359781 -0.309855 -0.234500 -0.136098 -0.013271 D28 -179.574250 -179.566442 -179.581327 -179.616629 -179.661432 D29 179.248182 179.319109 179.435307 179.592074 179.784879 D30 0.033713 0.062522 0.088480 0.111544 0.136718 D31 1.918919 1.729763 1.402819 0.950267 0.405494 D32 -177.785157 -177.940162 -178.202456 -178.559384 -178.975360 D33 -178.871752 -179.018275 -179.254192 -179.572107 -179.948249 D34 1.424172 1.311800 1.140534 0.918241 0.670898 46 47 48 49 50 Eigenvalues -- -0.541134 -0.541236 -0.541593 -0.542161 -0.542883 R1 1.209084 1.209260 1.209494 1.209906 1.210411 R2 1.513038 1.512559 1.511726 1.510444 1.508987 R3 1.510228 1.510430 1.510715 1.511010 1.511458 R4 1.394033 1.394041 1.394267 1.394626 1.395109 R5 1.393554 1.393625 1.393850 1.394114 1.394391 R6 1.387476 1.387473 1.387253 1.386945 1.386590 R7 1.082379 1.082262 1.082149 1.082023 1.081901 R8 1.387426 1.387544 1.387655 1.387858 1.388093 R9 1.917892 1.917713 1.917727 1.917626 1.917503 R10 1.390934 1.390886 1.390890 1.390866 1.390818 R11 1.081395 1.081408 1.081411 1.081425 1.081464 R12 1.390046 1.390072 1.390049 1.390001 1.389994 R13 1.083317 1.083316 1.083313 1.083301 1.083283 R14 1.083606 1.083740 1.083718 1.083655 1.083506 R15 1.088663 1.088658 1.088620 1.088565 1.088472 R16 1.093974 1.094008 1.094017 1.094023 1.093980 R17 1.093973 1.093818 1.093654 1.093426 1.093205 A1 120.666664 120.752711 120.775408 120.746156 120.677930 A2 122.636989 122.598745 122.542829 122.459181 122.337693 A3 116.696346 116.646783 116.677223 116.788658 116.979114 A4 119.715995 119.642266 119.468615 119.245222 118.941636 A5 120.289865 120.371583 120.562786 120.807230 121.145485 A6 119.985717 119.986078 119.961141 119.928665 119.884107 A7 119.182998 119.183550 119.195741 119.216440 119.254982 A8 120.608730 120.534519 120.430097 120.307510 120.151988 A9 120.204430 120.277622 120.369340 120.470914 120.587817 A10 121.522942 121.512571 121.510408 121.495835 121.467291 A11 119.121493 119.134818 119.152747 119.179181 119.209395 A12 119.355543 119.352584 119.336808 119.324938 119.323262 A13 118.806043 118.821472 118.827774 118.846744 118.870628 A14 120.464275 120.462295 120.458074 120.447944 120.439760 A15 120.729570 120.716220 120.714144 120.705265 120.689516 A16 120.596682 120.583412 120.573440 120.556339 120.544204 A17 119.438149 119.440756 119.443138 119.446820 119.439795 A18 119.964978 119.975828 119.983162 119.996118 120.014714 A19 119.905147 119.907763 119.917199 119.931979 119.946167 A20 120.080742 120.131802 120.174609 120.207982 120.248831 A21 120.009674 119.954099 119.899587 119.849022 119.791137 A22 110.243944 110.196827 110.147478 110.065557 109.956296 A23 109.868879 109.773312 109.711373 109.656514 109.627271 A24 109.881187 110.022857 110.182597 110.391414 110.595738 A25 110.149761 110.136647 110.091503 110.036045 110.002635 A26 110.177822 110.174900 110.165703 110.126917 110.067552 A27 106.449806 106.469441 106.477561 106.503470 106.535178 D1 -89.999857 -83.999902 -77.999929 -71.999982 -66.000089 D2 88.944339 96.098440 102.993839 109.581884 115.953501 D3 90.007513 96.470697 102.755797 108.869972 114.815291 D4 -91.048291 -83.430962 -76.250434 -69.548162 -63.231119 D5 -0.155713 -0.582602 -1.143148 -1.741123 -2.107058 D6 121.423115 120.886874 120.198059 119.443260 118.947574 D7 -121.777659 -122.263106 -122.884814 -123.517677 -123.871251 D8 179.836758 178.937349 178.086610 177.372768 177.062952 D9 -58.584414 -59.593175 -60.572183 -61.442848 -61.882416 D10 58.214813 57.256845 56.344945 55.596215 55.298759 D11 178.755508 179.645847 -179.654693 -179.173484 -178.840881 D12 -0.532941 0.398792 1.141226 1.646972 1.984763 D13 -0.191937 -0.452110 -0.642391 -0.741197 -0.769275 D14 -179.480386 -179.699165 -179.846472 -179.920742 -179.943631 D15 -178.701462 -179.240595 -179.605075 -179.823831 -179.951969 D16 0.532333 -0.156595 -0.673134 -1.032949 -1.309180 D17 0.239878 0.858085 1.393582 1.768788 2.019829 D18 179.473672 179.942085 -179.674477 -179.440330 -179.337382 D19 0.116821 -0.050483 -0.232727 -0.397443 -0.553461 D20 -179.829226 -179.991051 179.838033 179.680936 179.530017 D21 179.408211 179.198550 178.971849 178.780728 178.617206 D22 -0.537837 -0.742018 -0.957391 -1.140893 -1.299316 D23 -0.086902 0.144613 0.349462 0.498066 0.612758 D24 -179.966399 -179.813435 -179.681839 -179.579725 -179.499022 D25 179.859022 -179.914945 -179.721425 -179.580425 -179.470813 D26 -0.020475 0.127006 0.247274 0.341784 0.417408 D27 0.133384 0.266003 0.412387 0.544904 0.657095 D28 -179.707574 -179.757589 -179.772813 -179.764497 -179.755497 D29 -179.987449 -179.776059 -179.556229 -179.377098 -179.230837 D30 0.171593 0.200350 0.258571 0.313500 0.356571 D31 -0.211198 -0.766848 -1.282051 -1.675786 -1.970699 D32 -179.445541 -179.852489 179.783047 179.528961 179.380260 D33 179.628924 179.256870 178.904149 178.635314 178.444265 D34 0.394580 0.171228 -0.030753 -0.159940 -0.204776 51 52 53 54 55 Eigenvalues -- -0.543706 -0.544578 -0.545464 -0.546339 -0.547171 R1 1.210965 1.211546 1.212105 1.212630 1.213072 R2 1.507501 1.506130 1.504881 1.503750 1.502955 R3 1.511815 1.512179 1.512681 1.513286 1.513796 R4 1.395691 1.396294 1.396863 1.397333 1.397716 R5 1.394700 1.395019 1.395345 1.395603 1.395893 R6 1.386110 1.385565 1.385038 1.384517 1.384038 R7 1.081778 1.081653 1.081544 1.081446 1.081374 R8 1.388384 1.388709 1.389014 1.389349 1.389631 R9 1.917417 1.917413 1.917421 1.917448 1.917545 R10 1.390747 1.390645 1.390570 1.390489 1.390457 R11 1.081493 1.081516 1.081549 1.081582 1.081605 R12 1.389989 1.390001 1.390000 1.390003 1.389957 R13 1.083265 1.083256 1.083242 1.083232 1.083218 R14 1.083283 1.083018 1.082734 1.082516 1.082360 R15 1.088377 1.088289 1.088178 1.088111 1.088030 R16 1.093919 1.093735 1.093372 1.092888 1.092538 R17 1.093004 1.092910 1.093057 1.093357 1.093641 A1 120.567016 120.448137 120.349303 120.299570 120.286805 A2 122.202748 122.032606 121.845700 121.629959 121.426446 A3 117.226596 117.516712 117.802149 118.065198 118.278973 A4 118.626503 118.313977 118.047874 117.889970 117.815804 A5 121.504763 121.871181 122.188099 122.384561 122.497567 A6 119.834859 119.778739 119.724966 119.685672 119.649741 A7 119.295086 119.339467 119.384816 119.417021 119.441405 A8 119.983112 119.798824 119.606505 119.428498 119.263651 A9 120.716689 120.856893 121.004306 121.150534 121.291706 A10 121.442607 121.422032 121.399196 121.381324 121.373274 A11 119.247345 119.288015 119.328170 119.365887 119.402144 A12 119.309994 119.289914 119.272620 119.252789 119.224572 A13 118.892880 118.909221 118.927465 118.948594 118.965005 A14 120.428620 120.415641 120.406720 120.394371 120.383236 A15 120.678383 120.674989 120.665611 120.656717 120.651353 A16 120.532529 120.524318 120.516475 120.500928 120.483104 A17 119.439845 119.440861 119.438991 119.437476 119.443303 A18 120.026008 120.033080 120.042786 120.059926 120.072077 A19 119.964048 119.986113 120.006944 120.028209 120.053524 A20 120.293259 120.346155 120.394586 120.427597 120.435479 A21 119.726635 119.650790 119.582434 119.530834 119.500657 A22 109.831684 109.669545 109.472789 109.256077 109.098417 A23 109.649654 109.793761 110.122630 110.575086 110.956813 A24 110.791958 110.907906 110.843162 110.657598 110.437663 A25 109.972580 109.987939 110.083169 110.198758 110.228385 A26 109.957205 109.767016 109.474724 109.121864 108.904036 A27 106.587290 106.672456 106.811240 107.001492 107.182128 D1 -60.000091 -53.999982 -48.000013 -42.000154 -36.000167 D2 122.121023 128.191494 134.281167 140.303694 146.218929 D3 120.678881 126.568688 132.602622 138.821658 144.999782 D4 -57.200006 -51.239836 -45.116198 -38.874494 -32.781122 D5 -2.202972 -1.378620 0.983398 4.309583 6.859320 D6 118.749725 119.581701 122.144526 125.762087 128.489581 D7 -123.874680 -122.779479 -119.880391 -115.858675 -112.804862 D8 177.106127 178.043089 -179.628806 -176.523761 -174.152585 D9 -61.941176 -60.996590 -58.467678 -55.071256 -52.522323 D10 55.434419 56.642230 59.507405 63.307981 66.183233 D11 -178.653643 -178.551730 -178.470092 -178.487145 -178.580998 D12 2.162881 2.239591 2.282844 2.227147 2.065014 D13 -0.738390 -0.695937 -0.693158 -0.726563 -0.734563 D14 -179.921866 -179.904616 -179.940222 179.987729 179.911449 D15 179.989133 179.939592 179.843448 179.792172 179.778473 D16 -1.472382 -1.562799 -1.619220 -1.543594 -1.397076 D17 2.135440 2.162422 2.161790 2.136065 2.036878 D18 -179.326075 -179.339969 -179.300878 -179.199702 -179.138672 D19 -0.672519 -0.743868 -0.752619 -0.707525 -0.635007 D20 179.412244 179.328204 179.289266 179.291827 179.327375 D21 178.504812 178.456215 178.483631 178.565531 178.705489 D22 -1.410425 -1.471713 -1.474484 -1.435117 -1.332128 D23 0.672351 0.703013 0.716521 0.720667 0.693119 D24 -179.451422 -179.436467 -179.446898 -179.483280 -179.537133 D25 -179.412464 -179.369061 -179.325341 -179.278685 -179.269329 D26 0.463763 0.491459 0.511239 0.517367 0.500419 D27 0.746467 0.786278 0.774527 0.709589 0.627558 D28 -179.716157 -179.693599 -179.706316 -179.760146 -179.820117 D29 -179.129441 -179.073869 -179.061617 -179.085912 -179.141554 D30 0.407935 0.446255 0.457539 0.444353 0.410771 D31 -2.148037 -2.217250 -2.212496 -2.137030 -1.991923 D32 179.305151 179.274648 179.238253 179.186728 179.172617 D33 178.317299 178.265468 178.271251 178.335631 178.458570 D34 -0.229514 -0.242633 -0.278000 -0.340611 -0.376890 56 57 58 59 60 Eigenvalues -- -0.547919 -0.548548 -0.549038 -0.549384 -0.549589 R1 1.213488 1.213768 1.213997 1.214157 1.214247 R2 1.502287 1.502230 1.502303 1.502480 1.502656 R3 1.514269 1.514430 1.514550 1.514593 1.514639 R4 1.398111 1.398464 1.398791 1.399039 1.399201 R5 1.396059 1.396245 1.396386 1.396490 1.396569 R6 1.383530 1.383079 1.382673 1.382367 1.382170 R7 1.081324 1.081273 1.081238 1.081211 1.081199 R8 1.389996 1.390253 1.390499 1.390687 1.390798 R9 1.917543 1.917662 1.917777 1.917891 1.917988 R10 1.390362 1.390221 1.390072 1.389939 1.389865 R11 1.081642 1.081658 1.081674 1.081686 1.081690 R12 1.389993 1.390043 1.390113 1.390185 1.390219 R13 1.083200 1.083188 1.083178 1.083173 1.083170 R14 1.082269 1.082117 1.081983 1.081878 1.081801 R15 1.087967 1.087880 1.087794 1.087728 1.087672 R16 1.092375 1.092366 1.092470 1.092640 1.092850 R17 1.093754 1.093745 1.093643 1.093499 1.093296 A1 120.302994 120.325580 120.361229 120.392804 120.420063 A2 121.214610 121.051400 120.907041 120.795833 120.725412 A3 118.474295 118.616575 118.727824 118.809624 118.854094 A4 117.801598 117.803776 117.812094 117.824678 117.838710 A5 122.549573 122.601160 122.642371 122.668682 122.683173 A6 119.621793 119.577598 119.536318 119.502804 119.477238 A7 119.463920 119.488850 119.513267 119.532194 119.547270 A8 119.120312 118.997335 118.896123 118.821322 118.773221 A9 121.413245 121.512117 121.589605 121.646034 121.679393 A10 121.359958 121.363371 121.365574 121.368728 121.371903 A11 119.434690 119.460352 119.482374 119.497670 119.506826 A12 119.205325 119.176236 119.152013 119.133575 119.121263 A13 118.987722 118.990239 118.991626 118.991588 118.987594 A14 120.376538 120.367561 120.364335 120.363947 120.363314 A15 120.635311 120.641832 120.643798 120.644340 120.649062 A16 120.460706 120.448802 120.439194 120.431672 120.430125 A17 119.440816 119.452125 119.457424 119.462813 119.463561 A18 120.097220 120.098161 120.102821 120.105257 120.106244 A19 120.078697 120.111928 120.142538 120.167740 120.184530 A20 120.441557 120.460715 120.479189 120.494337 120.508115 A21 119.471872 119.421871 119.374906 119.336345 119.306940 A22 108.945772 108.860702 108.788949 108.734815 108.705823 A23 111.172123 111.259844 111.248422 111.178824 111.056793 A24 110.392212 110.392299 110.480579 110.611543 110.757113 A25 110.180474 110.083869 109.948992 109.789590 109.612953 A26 108.795756 108.821856 108.918092 109.057044 109.234326 A27 107.319172 107.387642 107.424623 107.441771 107.449891 D1 -30.000125 -24.000051 -18.000119 -12.000137 -6.000123 D2 151.900362 157.528291 163.110663 168.716750 174.343000 D3 151.022594 156.913798 162.712397 168.475813 174.236962 D4 -27.076920 -21.557861 -16.176821 -10.807300 -5.419915 D5 7.835196 7.563246 6.321394 4.532726 2.359615 D6 129.442393 129.049283 127.584289 125.517651 123.030157 D7 -111.573341 -111.824611 -113.192993 -115.197420 -117.658706 D8 -173.197254 -173.357500 -174.395153 -175.945208 -177.878217 D9 -51.590057 -51.871463 -53.132258 -54.960283 -57.207676 D10 67.394209 67.254643 66.090460 64.324646 62.103462 D11 -178.823405 -179.079033 -179.343788 -179.578787 -179.800983 D12 1.746228 1.387761 1.015204 0.661203 0.321169 D13 -0.666197 -0.559482 -0.418832 -0.272176 -0.132722 D14 179.903436 179.907312 179.940160 179.967814 179.989430 D15 179.893754 179.981208 -179.948463 -179.933894 -179.950268 D16 -1.132421 -0.875746 -0.620128 -0.393945 -0.186229 D17 1.827617 1.535674 1.180756 0.794566 0.398260 D18 -179.198558 -179.321280 -179.490909 -179.665486 -179.837701 D19 -0.566735 -0.480553 -0.383299 -0.269840 -0.138498 D20 179.372269 179.445073 179.544236 179.669595 179.829222 D21 178.850169 179.040545 179.247731 179.483172 179.735685 D22 -1.210826 -1.033828 -0.824734 -0.577393 -0.296595 D23 0.631059 0.539020 0.419648 0.286924 0.142940 D24 -179.605537 -179.680226 -179.757877 -179.840860 -179.919019 D25 -179.308082 -179.386813 -179.508121 -179.652727 -179.824902 D26 0.455322 0.393941 0.314353 0.219489 0.113139 D27 0.546090 0.449992 0.352044 0.242064 0.125909 D28 -179.861648 -179.897189 -179.920319 -179.942389 -179.970685 D29 -179.216684 -179.330143 -179.469920 -179.629783 -179.811950 D30 0.375579 0.322677 0.257717 0.185764 0.091456 D31 -1.775044 -1.487401 -1.152617 -0.783222 -0.396813 D32 179.241169 179.360648 179.511637 179.671510 179.836320 D33 178.635374 178.862026 179.121507 179.402418 179.700404 D34 -0.348413 -0.289924 -0.214239 -0.142850 -0.066464 61 Eigenvalues -- -0.549656 R1 1.214278 R2 1.502712 R3 1.514642 R4 1.399248 R5 1.396579 R6 1.382110 R7 1.081192 R8 1.390841 R9 1.917991 R10 1.389828 R11 1.081695 R12 1.390243 R13 1.083168 R14 1.081780 R15 1.087661 R16 1.093084 R17 1.093069 A1 120.425053 A2 120.701516 A3 118.873431 A4 117.840103 A5 122.688865 A6 119.471031 A7 119.551029 A8 118.757523 A9 121.691448 A10 121.371702 A11 119.509909 A12 119.118389 A13 118.988627 A14 120.363688 A15 120.647684 A16 120.427830 A17 119.466024 A18 120.106146 A19 120.189781 A20 120.510827 A21 119.299392 A22 108.692758 A23 110.910569 A24 110.918402 A25 109.418257 A26 109.424505 A27 107.453547 D1 0.000051 D2 180.001632 D3 179.998517 D4 0.000099 D5 -0.055571 D6 120.275251 D7 -120.398930 D8 179.945967 D9 -59.723211 D10 59.602608 D11 180.000880 D12 0.002151 D13 -0.000649 D14 -179.999378 D15 -180.001893 D16 -0.002161 D17 -0.000287 D18 179.999446 D19 0.001009 D20 -179.994503 D21 179.999700 D22 0.004188 D23 -0.000415 D24 -179.998977 D25 179.995114 D26 -0.003448 D27 -0.000538 D28 -179.999001 D29 179.998019 D30 -0.000443 D31 0.000887 D32 -179.998849 D33 179.999339 D34 -0.000396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.529401 1.721193 1.522440 2 6 0 -0.181098 0.574581 1.718492 3 6 0 1.182066 0.278295 2.277189 4 6 0 2.022420 1.361111 2.558630 5 6 0 3.283887 1.129135 3.073525 6 6 0 3.739400 -0.161773 3.319496 7 6 0 2.903185 -1.235941 3.039264 8 6 0 1.631102 -1.021453 2.521023 9 1 0 0.995427 -1.870856 2.309650 10 1 0 3.250069 -2.244580 3.227867 11 1 0 4.729806 -0.324559 3.722808 12 35 0 4.434750 2.614261 3.459020 13 1 0 1.663078 2.362375 2.365446 14 6 0 -1.109952 -0.580090 1.405276 15 1 0 -2.042966 -0.180706 1.014146 16 1 0 -0.663518 -1.250527 0.666328 17 1 0 -1.314852 -1.170465 2.302089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.214278 0.000000 3 C 2.362355 1.502712 0.000000 4 C 2.777614 2.485951 1.399248 0.000000 5 C 4.159034 3.761617 2.403275 1.382110 0.000000 6 C 4.999764 4.298341 2.796430 2.417874 1.390841 7 C 4.777870 3.812509 2.415765 2.784140 2.395766 8 C 3.631397 2.544690 1.396579 2.414779 2.768029 9 H 3.980907 2.777380 2.157485 3.400341 3.849741 10 H 5.737615 4.690286 3.397841 3.867300 3.377414 11 H 6.056895 5.379843 3.878106 3.395104 2.150693 12 Br 5.402843 5.338144 4.175334 2.863638 1.917991 13 H 2.434900 2.648725 2.140689 1.081192 2.156218 14 C 2.376273 1.514642 2.598154 3.861378 5.001032 15 H 2.483237 2.129112 3.493823 4.614109 5.859360 16 H 3.095486 2.161202 2.887620 4.197109 5.199942 17 H 3.096203 2.161289 2.886889 4.196675 5.199199 6 7 8 9 10 6 C 0.000000 7 C 1.389828 0.000000 8 C 2.412785 1.390243 0.000000 9 H 3.386760 2.138924 1.081780 0.000000 10 H 2.141477 1.083168 2.148656 2.462966 0.000000 11 H 1.081695 2.152764 3.395867 4.281779 2.474080 12 Br 2.865195 4.164846 4.686011 5.767692 5.006519 13 H 3.404798 3.865200 3.387553 4.285921 4.948368 14 C 5.230243 4.382388 2.992167 2.629941 5.010204 15 H 6.225011 5.447847 4.059102 3.710360 6.097242 16 H 5.254557 4.283971 2.959332 2.416074 4.781818 17 H 5.253384 4.282470 2.957834 2.414124 4.780093 11 12 13 14 15 11 H 0.000000 12 Br 2.965350 0.000000 13 H 4.297309 2.990237 0.000000 14 C 6.288006 6.720525 4.155686 0.000000 15 H 7.295752 7.466597 4.693404 1.087661 0.000000 16 H 6.267968 6.980548 4.620942 1.093084 1.779992 17 H 6.266729 6.980012 4.620935 1.093069 1.780048 16 17 16 H 0.000000 17 H 1.762487 0.000000 Symmetry turned off by external request. Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0529888 0.4690326 0.3827095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -482.82532 -62.47953 -56.29940 -56.29546 -56.29535 Alpha occ. eigenvalues -- -19.12346 -10.27574 -10.24713 -10.20652 -10.20649 Alpha occ. eigenvalues -- -10.20374 -10.20260 -10.20085 -10.18475 -8.69797 Alpha occ. eigenvalues -- -6.52911 -6.51651 -6.51618 -2.63947 -2.63579 Alpha occ. eigenvalues -- -2.63561 -2.62553 -2.62550 -1.05838 -0.89788 Alpha occ. eigenvalues -- -0.82501 -0.79025 -0.76114 -0.73923 -0.65500 Alpha occ. eigenvalues -- -0.62650 -0.56364 -0.53413 -0.49771 -0.48031 Alpha occ. eigenvalues -- -0.46243 -0.46121 -0.44214 -0.43656 -0.41123 Alpha occ. eigenvalues -- -0.40984 -0.38633 -0.37733 -0.37047 -0.32944 Alpha occ. eigenvalues -- -0.30070 -0.28365 -0.26967 -0.26338 Alpha virt. eigenvalues -- -0.08054 -0.03996 -0.02364 -0.00697 0.00698 Alpha virt. eigenvalues -- 0.00990 0.01680 0.03396 0.03697 0.03785 Alpha virt. eigenvalues -- 0.04629 0.05401 0.05866 0.06541 0.07447 Alpha virt. eigenvalues -- 0.07610 0.08451 0.08800 0.09840 0.10130 Alpha virt. eigenvalues -- 0.10770 0.12164 0.12447 0.12764 0.12953 Alpha virt. eigenvalues -- 0.14272 0.14542 0.15379 0.15446 0.16090 Alpha virt. eigenvalues -- 0.17043 0.17637 0.17956 0.18182 0.18757 Alpha virt. eigenvalues -- 0.19682 0.20243 0.21049 0.21134 0.21501 Alpha virt. eigenvalues -- 0.22323 0.22981 0.23701 0.24416 0.24889 Alpha virt. eigenvalues -- 0.25781 0.26458 0.26900 0.27835 0.29134 Alpha virt. eigenvalues -- 0.29437 0.29668 0.30834 0.31675 0.32844 Alpha virt. eigenvalues -- 0.33277 0.34820 0.35403 0.37398 0.38799 Alpha virt. eigenvalues -- 0.40532 0.40849 0.41556 0.42818 0.44301 Alpha virt. eigenvalues -- 0.44803 0.45903 0.47272 0.49332 0.49682 Alpha virt. eigenvalues -- 0.50502 0.51688 0.51708 0.52849 0.53605 Alpha virt. eigenvalues -- 0.54321 0.54570 0.56551 0.56581 0.58676 Alpha virt. eigenvalues -- 0.58961 0.60788 0.60950 0.61787 0.62238 Alpha virt. eigenvalues -- 0.62753 0.64757 0.65224 0.65827 0.67423 Alpha virt. eigenvalues -- 0.68287 0.69346 0.69506 0.70440 0.71511 Alpha virt. eigenvalues -- 0.73613 0.73732 0.76183 0.77591 0.77706 Alpha virt. eigenvalues -- 0.79174 0.79195 0.80324 0.82181 0.82853 Alpha virt. eigenvalues -- 0.83062 0.83938 0.86512 0.88504 0.89274 Alpha virt. eigenvalues -- 0.90108 0.94668 0.96995 0.99032 1.00212 Alpha virt. eigenvalues -- 1.03157 1.05488 1.06037 1.08282 1.10330 Alpha virt. eigenvalues -- 1.10698 1.12817 1.14267 1.15497 1.15627 Alpha virt. eigenvalues -- 1.15863 1.19423 1.21174 1.23039 1.25475 Alpha virt. eigenvalues -- 1.27661 1.28557 1.28951 1.29229 1.30796 Alpha virt. eigenvalues -- 1.31394 1.31442 1.32506 1.35210 1.39465 Alpha virt. eigenvalues -- 1.43656 1.45860 1.48352 1.49780 1.52285 Alpha virt. eigenvalues -- 1.53959 1.57926 1.59479 1.63381 1.66360 Alpha virt. eigenvalues -- 1.68466 1.69533 1.71885 1.74119 1.79170 Alpha virt. eigenvalues -- 1.79288 1.80354 1.82379 1.84309 1.89356 Alpha virt. eigenvalues -- 1.89683 1.91727 1.92328 1.96105 1.98347 Alpha virt. eigenvalues -- 1.99939 2.01491 2.08740 2.11000 2.15571 Alpha virt. eigenvalues -- 2.18064 2.21970 2.22589 2.25715 2.26708 Alpha virt. eigenvalues -- 2.31597 2.34020 2.36741 2.39872 2.44762 Alpha virt. eigenvalues -- 2.50407 2.52762 2.57483 2.60738 2.62165 Alpha virt. eigenvalues -- 2.63296 2.64305 2.69834 2.70285 2.74544 Alpha virt. eigenvalues -- 2.75974 2.78448 2.78798 2.79729 2.82213 Alpha virt. eigenvalues -- 2.84399 2.85996 2.91466 2.93230 2.99863 Alpha virt. eigenvalues -- 3.02724 3.04164 3.08326 3.10270 3.13001 Alpha virt. eigenvalues -- 3.15396 3.16367 3.18610 3.18761 3.26028 Alpha virt. eigenvalues -- 3.26498 3.28387 3.30719 3.31745 3.32503 Alpha virt. eigenvalues -- 3.35180 3.36298 3.37947 3.41279 3.42573 Alpha virt. eigenvalues -- 3.45492 3.45872 3.46729 3.51700 3.52584 Alpha virt. eigenvalues -- 3.54038 3.55743 3.57509 3.57922 3.59522 Alpha virt. eigenvalues -- 3.60312 3.62070 3.64594 3.66788 3.66849 Alpha virt. eigenvalues -- 3.71860 3.75456 3.76124 3.79000 3.83732 Alpha virt. eigenvalues -- 3.86973 3.88874 3.90669 3.93173 3.97736 Alpha virt. eigenvalues -- 4.02354 4.07052 4.09059 4.16734 4.18599 Alpha virt. eigenvalues -- 4.29088 4.36956 4.45286 4.56165 4.64403 Alpha virt. eigenvalues -- 4.76927 4.88680 5.07088 5.26242 5.38984 Alpha virt. eigenvalues -- 6.04561 6.18862 6.24065 6.24565 6.40773 Alpha virt. eigenvalues -- 6.42284 6.80811 6.87169 6.98067 7.04432 Alpha virt. eigenvalues -- 7.24140 7.28964 7.55933 7.69499 7.87276 Alpha virt. eigenvalues -- 23.62257 23.92449 23.97730 24.00262 24.05935 Alpha virt. eigenvalues -- 24.09366 24.15336 24.17847 48.11236 50.04263 Alpha virt. eigenvalues -- 289.76703 289.90487 290.101571020.95233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.267389 0.229980 -0.036578 0.069621 0.065058 -0.013864 2 C 0.229980 6.579976 -1.200662 0.299949 -0.142083 0.183656 3 C -0.036578 -1.200662 7.129538 -0.436723 -0.053047 -0.252631 4 C 0.069621 0.299949 -0.436723 8.869308 -1.238939 -0.512368 5 C 0.065058 -0.142083 -0.053047 -1.238939 7.024983 0.073028 6 C -0.013864 0.183656 -0.252631 -0.512368 0.073028 6.700338 7 C 0.000965 0.163674 0.018776 -0.337382 0.219014 0.059290 8 C -0.150525 0.067418 -0.112508 -1.028474 -0.088597 -0.242670 9 H 0.000389 0.025308 -0.092090 0.022420 -0.000456 0.022140 10 H 0.000019 0.000503 0.027675 0.004862 0.017474 -0.059701 11 H -0.000006 0.000675 -0.008196 -0.004119 -0.104365 0.468589 12 Br 0.003059 -0.005153 0.031545 0.116277 -0.145136 0.057974 13 H 0.010438 -0.007435 -0.048164 0.485532 -0.114323 -0.003024 14 C 0.001958 -0.541499 0.256486 -0.185107 0.005468 -0.075537 15 H 0.004113 -0.040339 -0.007167 -0.001710 0.001934 -0.000196 16 H 0.002197 -0.013917 -0.014468 0.013144 -0.002139 0.001426 17 H 0.002205 -0.013626 -0.014723 0.013069 -0.002129 0.001434 7 8 9 10 11 12 1 O 0.000965 -0.150525 0.000389 0.000019 -0.000006 0.003059 2 C 0.163674 0.067418 0.025308 0.000503 0.000675 -0.005153 3 C 0.018776 -0.112508 -0.092090 0.027675 -0.008196 0.031545 4 C -0.337382 -1.028474 0.022420 0.004862 -0.004119 0.116277 5 C 0.219014 -0.088597 -0.000456 0.017474 -0.104365 -0.145136 6 C 0.059290 -0.242670 0.022140 -0.059701 0.468589 0.057974 7 C 5.890215 -0.147811 -0.008901 0.406771 -0.056751 0.060272 8 C -0.147811 8.050652 0.378793 -0.060481 0.041143 0.004400 9 H -0.008901 0.378793 0.579517 -0.005414 -0.000393 -0.000022 10 H 0.406771 -0.060481 -0.005414 0.577697 -0.005471 -0.000280 11 H -0.056751 0.041143 -0.000393 -0.005471 0.551500 -0.004312 12 Br 0.060272 0.004400 -0.000022 -0.000280 -0.004312 34.934303 13 H -0.010040 0.025199 -0.000349 0.000060 0.000089 -0.006474 14 C -0.043054 0.095611 -0.019121 0.001498 0.000541 0.003880 15 H -0.000188 -0.003727 0.000116 -0.000001 -0.000000 -0.000027 16 H 0.010292 -0.013045 -0.000739 -0.000003 -0.000000 -0.000029 17 H 0.010305 -0.012840 -0.000742 -0.000003 -0.000000 -0.000030 13 14 15 16 17 1 O 0.010438 0.001958 0.004113 0.002197 0.002205 2 C -0.007435 -0.541499 -0.040339 -0.013917 -0.013626 3 C -0.048164 0.256486 -0.007167 -0.014468 -0.014723 4 C 0.485532 -0.185107 -0.001710 0.013144 0.013069 5 C -0.114323 0.005468 0.001934 -0.002139 -0.002129 6 C -0.003024 -0.075537 -0.000196 0.001426 0.001434 7 C -0.010040 -0.043054 -0.000188 0.010292 0.010305 8 C 0.025199 0.095611 -0.003727 -0.013045 -0.012840 9 H -0.000349 -0.019121 0.000116 -0.000739 -0.000742 10 H 0.000060 0.001498 -0.000001 -0.000003 -0.000003 11 H 0.000089 0.000541 -0.000000 -0.000000 -0.000000 12 Br -0.006474 0.003880 -0.000027 -0.000029 -0.000030 13 H 0.502631 0.008536 -0.000030 -0.000017 -0.000017 14 C 0.008536 5.809974 0.431283 0.383779 0.383565 15 H -0.000030 0.431283 0.504130 -0.020994 -0.021009 16 H -0.000017 0.383779 -0.020994 0.547197 -0.034119 17 H -0.000017 0.383565 -0.021009 -0.034119 0.547323 Mulliken charges: 1 1 O -0.456419 2 C 0.413575 3 C 0.812937 4 C -0.149361 5 C 0.484255 6 C -0.407886 7 C -0.235448 8 C -0.802539 9 H 0.099546 10 H 0.094796 11 H 0.121078 12 Br -0.050246 13 H 0.157389 14 C -0.518261 15 H 0.153814 16 H 0.141435 17 H 0.141336 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.456419 2 C 0.413575 3 C 0.812937 4 C 0.008027 5 C 0.484255 6 C -0.286808 7 C -0.140652 8 C -0.702993 12 Br -0.050246 14 C -0.081676 Electronic spatial extent (au): = 7673.5044 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2841 Y= -4.0062 Z= 0.3125 Tot= 4.0284 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.9302 YY= -73.7387 ZZ= -71.5768 XY= -3.1725 XZ= 1.5805 YZ= -8.5275 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1517 YY= -1.6568 ZZ= 0.5051 XY= -3.1725 XZ= 1.5805 YZ= -8.5275 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -463.6161 YYY= -182.4555 ZZZ= -578.8772 XYY= -147.4976 XXY= -79.2808 XXZ= -179.4640 XZZ= -153.5905 YZZ= -79.1503 YYZ= -189.6255 XYZ= -15.3914 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3770.6818 YYYY= -1195.5703 ZZZZ= -3439.0907 XXXY= -722.0009 XXXZ= -1499.2754 YYYX= -634.2005 YYYZ= -558.9871 ZZZX= -1581.1709 ZZZY= -608.5742 XXYY= -821.4688 XXZZ= -1155.6939 YYZZ= -757.4884 XXYZ= -251.6282 YYXZ= -496.8548 ZZXY= -276.0894 N-N= 6.948476949239D+02 E-N=-8.437420648491D+03 KE= 2.954147175524D+03 B after Tr= -1.114399 -3.189789 2.820728 Rot= 0.723226 0.641133 0.000836 0.256694 Ang= 87.36 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,1,A12,3,D11,0 H,14,B14,2,A13,3,D12,0 H,14,B15,2,A14,3,D13,0 H,14,B16,2,A15,3,D14,0 Variables: B1=1.21427812 B2=1.50271185 B3=1.39924787 B4=1.38211002 B5=1.39084134 B6=1.38982805 B7=1.39657892 B8=1.08177958 B9=1.08316777 B10=1.08169457 B11=1.91799109 B12=1.08119169 B13=1.51464169 B14=1.08766123 B15=1.09308414 B16=1.09306917 A1=120.42505289 A2=117.84010319 A3=119.55102883 A4=121.37170216 A5=118.98862726 A6=119.47103148 A7=120.51082701 A8=119.4660242 A9=120.36368845 A10=119.50990864 A11=118.75752329 A12=120.70151565 A13=108.69275822 A14=110.91056947 A15=110.91840183 D1=0. D2=-179.99912027 D3=0.00100926 D4=-0.00041547 D5=-0.00064912 D6=179.99944575 D7=-179.99900079 D8=-179.99897735 D9=-179.99450276 D10=-179.99937822 D11=-179.99843789 D12=179.94596733 D13=-59.72321107 D14=59.60260786 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-14\Scan\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\24- Sep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C8H7O Br 3'-bromoacetphenone\\0,1\O,-0.5294007879,1.7211931273,1.5224397114\ C,-0.1810976502,0.5745808553,1.7184921642\C,1.1820660584,0.278295093,2 .2771891874\C,2.0224201619,1.3611112728,2.5586295998\C,3.2838866743,1. 1291353969,3.0735252501\C,3.7394001502,-0.1617733301,3.3194963249\C,2. 903185139,-1.2359409925,3.039263731\C,1.6311017518,-1.0214528457,2.521 0230097\H,0.9954274446,-1.8708564592,2.3096495454\H,3.2500688132,-2.24 4580242,3.2278665062\H,4.7298058261,-0.3245591394,3.7228082622\Br,4.43 47501749,2.6142605774,3.4590200421\H,1.6630784913,2.3623749633,2.36544 56176\C,-1.1099517685,-0.5800902078,1.4052762435\H,-2.0429664511,-0.18 07064959,1.0141455569\H,-0.663517752,-1.250526512,0.6663278226\H,-1.31 48519963,-1.1704650612,2.3020892933\\Version=ES64L-G16RevC.01\HF=-2958 .5496546,-2958.5495877,-2958.5493822,-2958.5490355,-2958.5485458,-2958 .5479185,-2958.5471715,-2958.5463383,-2958.5454624,-2958.5445763,-2958 .5437044,-2958.5428837,-2958.5421626,-2958.5415948,-2958.541236,-2958. 5411338,-2958.5413103,-2958.5417498,-2958.5424026,-2958.5432016,-2958. 5440772,-2958.544971,-2958.5458485,-2958.5466957,-2958.5474911,-2958.5 481955,-2958.5487813,-2958.5492351,-2958.5495549,-2958.5497441,-2958.5 498068,-2958.5497444,-2958.5495557,-2958.5492373,-2958.5487842,-2958.5 481989,-2958.5474926,-2958.546696,-2958.5458488,-2958.5449716,-2958.54 40771,-2958.5432014,-2958.5424009,-2958.5417481,-2958.54131,-2958.5411 343,-2958.5412357,-2958.5415932,-2958.5421608,-2958.5428834,-2958.5437 058,-2958.5445782,-2958.5454637,-2958.5463385,-2958.5471712,-2958.5479 191,-2958.5485479,-2958.5490383,-2958.5493845,-2958.5495887,-2958.5496 559\RMSD=2.617e-09,7.444e-09,5.219e-09,6.687e-09,6.517e-09,5.963e-09,3 .736e-09,4.934e-09,7.922e-09,6.949e-09,9.558e-09,4.466e-09,5.412e-09,9 .412e-09,8.969e-09,7.220e-09,9.536e-09,8.224e-09,6.586e-09,9.872e-09,3 .282e-09,3.096e-09,3.957e-09,5.266e-09,7.959e-09,8.780e-09,2.935e-09,7 .102e-09,6.247e-09,8.283e-09,5.145e-09,9.924e-09,6.063e-09,5.937e-09,5 .728e-09,5.486e-09,6.165e-09,3.036e-09,6.942e-09,4.556e-09,9.829e-09,5 .603e-09,5.481e-09,6.033e-09,7.459e-09,6.436e-09,6.841e-09,6.069e-09,4 .281e-09,5.946e-09,7.117e-09,7.525e-09,9.300e-09,7.653e-09,9.552e-09,8 .684e-09,4.450e-09,9.795e-09,3.577e-09,3.653e-09,7.445e-09\PG=C01 [X(C 8H7Br1O1)]\\@ The archive entry for this job was punched. TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 1 days 7 hours 27 minutes 41.0 seconds. Elapsed time: 0 days 1 hours 59 minutes 30.8 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 15 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 18:38:38 2026.