Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/199216/Gau-1654115.inp" -scrdir="/scratch/webmo-1704971/199216/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1654116. 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 14-Jan-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- C8H7OBr 4'-bromoacetophenone enol 1 ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 7 B7 6 A6 5 D5 0 H 8 B8 7 A7 6 D6 0 H 7 B9 6 A8 5 D7 0 Br 6 B10 5 A9 4 D8 0 H 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 3 A12 4 D11 0 H 14 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.91 B11 1.09 B12 1.09 B13 1.275 B14 1.05 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 119.99999 A6 120. A7 119.99999 A8 120. A9 120. A10 119.99999 A11 120. A12 120.00001 A13 120. A14 109.47122 A15 109.47125 D1 -150. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 30. D12 -150. D13 -180. D14 -59.99997 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,14) 1.275 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,8) 1.4245 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,13) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,12) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.4245 estimate D2E/DX2 ! ! R13 R(6,11) 1.91 estimate D2E/DX2 ! ! R14 R(7,8) 1.4245 estimate D2E/DX2 ! ! R15 R(7,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,9) 1.09 estimate D2E/DX2 ! ! R17 R(14,15) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A16 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A17 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A18 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A19 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A20 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A21 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A22 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A23 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A24 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A25 A(2,14,15) 120.0 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(1,2,3,4) -150.0 estimate D2E/DX2 ! ! D6 D(1,2,3,8) 30.0 estimate D2E/DX2 ! ! D7 D(14,2,3,4) 30.0 estimate D2E/DX2 ! ! D8 D(14,2,3,8) -150.0 estimate D2E/DX2 ! ! D9 D(1,2,14,15) 30.0 estimate D2E/DX2 ! ! D10 D(3,2,14,15) -150.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 86 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.416318 -0.616826 3.591365 5 6 0 2.649971 -0.616826 4.303615 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.718346 0.616827 2.453135 8 6 0 2.484693 0.616827 1.740885 9 1 0 2.421459 1.088811 0.760409 10 1 0 4.599080 1.088810 2.017659 11 35 0 5.455094 0.000000 4.689500 12 1 0 2.713205 -1.088810 5.284091 13 1 0 0.535584 -1.088810 4.026841 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.952595 -0.454663 1.758004 16 1 0 -1.027661 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.909518 2.567982 1.424500 0.000000 5 C 5.091554 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.497160 3.878194 2.467306 2.849000 2.467306 8 C 3.095942 2.567982 1.424500 2.467306 2.849000 9 H 2.761738 2.767081 2.184034 3.454535 3.939000 10 H 5.138871 4.750285 3.454536 3.939000 3.454535 11 Br 7.193710 6.299000 4.759000 4.230613 2.897947 12 H 6.038924 4.750285 3.454536 2.184034 1.090000 13 H 4.205687 2.767081 2.184034 1.090000 2.184034 14 O 2.441459 1.275000 2.441459 2.955066 4.358269 15 H 2.666445 2.016649 3.363186 3.838891 5.262134 16 H 1.089999 2.163045 3.566880 4.689685 5.973764 17 H 1.090000 2.163046 2.934438 4.327192 5.349203 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454536 2.184034 1.090000 0.000000 10 H 2.184034 1.090000 2.184034 2.514500 0.000000 11 Br 1.910000 2.897947 4.230613 5.081949 3.009485 12 H 2.184034 3.454535 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454535 4.355242 5.029000 14 O 5.146350 4.869623 3.667579 3.952696 5.808465 15 H 6.100569 5.812992 4.564856 4.744456 6.736036 16 H 6.333093 5.553157 4.140633 3.787445 6.206033 17 H 5.328197 4.275047 2.895971 2.222920 4.732644 11 12 13 14 15 11 Br 0.000000 12 H 3.009485 0.000000 13 H 5.081949 2.514500 0.000000 14 O 7.023834 5.040720 2.700816 0.000000 15 H 7.979615 5.882612 3.426485 1.050000 0.000000 16 H 8.219321 6.860975 4.785694 2.541985 2.358452 17 H 7.123150 6.375442 4.815570 3.140998 3.520143 16 17 16 H 0.000000 17 H 1.779962 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.100948 1.188962 0.500029 2 6 0 3.320143 -0.038988 -0.004035 3 6 0 1.780196 -0.026255 -0.002127 4 6 0 1.058070 -1.242714 0.165092 5 6 0 -0.366380 -1.230936 0.166858 6 6 0 -1.068704 -0.002699 0.001405 7 6 0 -0.346578 1.213760 -0.165814 8 6 0 1.077872 1.201982 -0.167580 9 1 0 1.630429 2.132793 -0.295532 10 1 0 -0.883983 2.153584 -0.292416 11 35 0 -2.978637 0.013094 0.003772 12 1 0 -0.918937 -2.161747 0.294810 13 1 0 1.595475 -2.182537 0.291694 14 8 0 3.948652 -1.066177 -0.422942 15 1 0 4.891718 -1.302525 -0.026372 16 1 0 5.170940 0.995766 0.423280 17 1 0 3.844040 2.057131 -0.106916 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6012658 0.3515485 0.3234347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 673.2132658344 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 on. 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 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. EnCoef did 4 forward-backward iterations SCF Done: E(RB3LYP) = -2958.44752429 A.U. after 16 cycles NFock= 16 Conv=0.78D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82722 -62.48136 -56.30125 -56.29731 -56.29718 Alpha occ. eigenvalues -- -19.19867 -10.28428 -10.25117 -10.21903 -10.20718 Alpha occ. eigenvalues -- -10.20715 -10.20650 -10.20630 -10.15981 -8.69982 Alpha occ. eigenvalues -- -6.53099 -6.51836 -6.51800 -2.64135 -2.63765 Alpha occ. eigenvalues -- -2.63744 -2.62734 -2.62732 -1.11599 -0.87841 Alpha occ. eigenvalues -- -0.82109 -0.76559 -0.75909 -0.70444 -0.65765 Alpha occ. eigenvalues -- -0.62660 -0.60632 -0.54206 -0.49450 -0.48068 Alpha occ. eigenvalues -- -0.47894 -0.45662 -0.44525 -0.43349 -0.39512 Alpha occ. eigenvalues -- -0.38672 -0.38311 -0.37465 -0.34509 -0.32563 Alpha occ. eigenvalues -- -0.30083 -0.27481 -0.26409 -0.20755 Alpha virt. eigenvalues -- -0.07645 -0.04173 -0.03135 -0.02049 -0.00646 Alpha virt. eigenvalues -- 0.00288 0.01769 0.02764 0.03680 0.04299 Alpha virt. eigenvalues -- 0.04751 0.05514 0.05799 0.06416 0.07500 Alpha virt. eigenvalues -- 0.08029 0.08366 0.08738 0.09233 0.10211 Alpha virt. eigenvalues -- 0.10821 0.11520 0.11765 0.13014 0.13619 Alpha virt. eigenvalues -- 0.13968 0.14325 0.14735 0.15014 0.16019 Alpha virt. eigenvalues -- 0.16505 0.17483 0.17931 0.18388 0.18796 Alpha virt. eigenvalues -- 0.19509 0.19940 0.20423 0.21136 0.21253 Alpha virt. eigenvalues -- 0.22067 0.22302 0.23281 0.23805 0.24055 Alpha virt. eigenvalues -- 0.25036 0.25511 0.26196 0.26907 0.27452 Alpha virt. eigenvalues -- 0.27871 0.28425 0.29545 0.30260 0.30684 Alpha virt. eigenvalues -- 0.32208 0.33062 0.33530 0.35653 0.36260 Alpha virt. eigenvalues -- 0.38409 0.39370 0.40613 0.42218 0.42893 Alpha virt. eigenvalues -- 0.45586 0.47013 0.47574 0.47903 0.48291 Alpha virt. eigenvalues -- 0.49532 0.50256 0.51704 0.52644 0.53612 Alpha virt. eigenvalues -- 0.54382 0.55594 0.56245 0.57242 0.58199 Alpha virt. eigenvalues -- 0.58675 0.60341 0.60621 0.61488 0.62623 Alpha virt. eigenvalues -- 0.62717 0.63141 0.64314 0.66128 0.66610 Alpha virt. eigenvalues -- 0.67009 0.67883 0.68388 0.69713 0.71817 Alpha virt. eigenvalues -- 0.73658 0.73827 0.74139 0.74784 0.76163 Alpha virt. eigenvalues -- 0.77061 0.77828 0.80270 0.80404 0.82449 Alpha virt. eigenvalues -- 0.83352 0.83583 0.86681 0.87212 0.87642 Alpha virt. eigenvalues -- 0.89730 0.90375 0.92837 0.97288 0.98227 Alpha virt. eigenvalues -- 0.99272 1.03468 1.04165 1.05479 1.06017 Alpha virt. eigenvalues -- 1.08397 1.11217 1.12159 1.13386 1.14116 Alpha virt. eigenvalues -- 1.16063 1.19203 1.21283 1.21575 1.23859 Alpha virt. eigenvalues -- 1.24268 1.25370 1.26892 1.28660 1.28948 Alpha virt. eigenvalues -- 1.29620 1.31008 1.32537 1.33982 1.34588 Alpha virt. eigenvalues -- 1.39875 1.44156 1.45968 1.49601 1.50730 Alpha virt. eigenvalues -- 1.52991 1.54078 1.56324 1.60157 1.61150 Alpha virt. eigenvalues -- 1.62791 1.66577 1.68866 1.69138 1.74214 Alpha virt. eigenvalues -- 1.74952 1.76973 1.80428 1.82082 1.84986 Alpha virt. eigenvalues -- 1.87027 1.91551 1.92501 1.95902 1.96308 Alpha virt. eigenvalues -- 1.96916 2.00260 2.05934 2.06418 2.11682 Alpha virt. eigenvalues -- 2.13055 2.16556 2.21250 2.22533 2.23987 Alpha virt. eigenvalues -- 2.25641 2.29633 2.30198 2.33224 2.38813 Alpha virt. eigenvalues -- 2.44799 2.47399 2.51204 2.55885 2.57100 Alpha virt. eigenvalues -- 2.61207 2.64912 2.70166 2.72580 2.73223 Alpha virt. eigenvalues -- 2.74329 2.76590 2.78584 2.81053 2.82494 Alpha virt. eigenvalues -- 2.83790 2.85277 2.89183 2.90621 2.91681 Alpha virt. eigenvalues -- 2.97682 3.01979 3.05804 3.05951 3.07276 Alpha virt. eigenvalues -- 3.11249 3.14785 3.15764 3.19858 3.24130 Alpha virt. eigenvalues -- 3.26028 3.28259 3.29966 3.31932 3.33824 Alpha virt. eigenvalues -- 3.37081 3.37723 3.38717 3.40402 3.45320 Alpha virt. eigenvalues -- 3.45987 3.48302 3.50354 3.50570 3.51049 Alpha virt. eigenvalues -- 3.52489 3.53519 3.55457 3.56498 3.57262 Alpha virt. eigenvalues -- 3.58524 3.60405 3.61320 3.62886 3.65039 Alpha virt. eigenvalues -- 3.66450 3.68391 3.70653 3.72127 3.74630 Alpha virt. eigenvalues -- 3.79899 3.82634 3.87172 3.89684 3.90766 Alpha virt. eigenvalues -- 3.94394 4.00328 4.03872 4.05540 4.09611 Alpha virt. eigenvalues -- 4.26486 4.28043 4.39840 4.44478 4.56729 Alpha virt. eigenvalues -- 4.72124 4.73922 5.03999 5.12481 5.35076 Alpha virt. eigenvalues -- 5.92797 6.18809 6.23250 6.23792 6.39055 Alpha virt. eigenvalues -- 6.41708 6.83629 6.92712 6.96968 6.99624 Alpha virt. eigenvalues -- 7.20060 7.28354 7.55758 7.68501 7.85906 Alpha virt. eigenvalues -- 23.61585 23.81238 23.89231 23.90916 23.94972 Alpha virt. eigenvalues -- 24.02084 24.03373 24.06911 48.10409 49.91601 Alpha virt. eigenvalues -- 289.76491 289.89523 290.089531020.94243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.319582 0.528555 -0.271771 0.088851 0.020161 -0.009557 2 C 0.528555 7.246695 -1.852303 -0.462280 0.138822 -0.225729 3 C -0.271771 -1.852303 9.315373 -1.183091 -0.023231 -0.792221 4 C 0.088851 -0.462280 -1.183091 10.421783 -0.804598 0.462957 5 C 0.020161 0.138822 -0.023231 -0.804598 7.171497 0.067486 6 C -0.009557 -0.225729 -0.792221 0.462957 0.067486 5.961835 7 C 0.006940 0.417548 -0.384837 -0.792898 -0.127925 0.105524 8 C -0.012942 0.154994 0.363426 -2.361466 -0.460585 0.103437 9 H -0.007965 0.015315 -0.048838 0.013382 0.001335 0.010345 10 H 0.000480 -0.002910 0.024898 -0.002591 -0.001034 -0.074024 11 Br 0.000257 -0.001393 0.040697 0.037314 0.086069 -0.164408 12 H 0.000095 -0.001602 0.016596 -0.025677 0.424306 -0.070050 13 H 0.002363 -0.007394 -0.047044 0.412428 -0.050591 0.017436 14 O -0.060464 0.186869 -0.151212 0.164759 0.003576 0.008462 15 H -0.018067 -0.000396 -0.025544 0.032131 0.002550 0.000425 16 H 0.437213 -0.162298 0.076286 0.030808 0.003318 0.000395 17 H 0.397632 0.008204 -0.061540 -0.027126 -0.003033 -0.000537 7 8 9 10 11 12 1 C 0.006940 -0.012942 -0.007965 0.000480 0.000257 0.000095 2 C 0.417548 0.154994 0.015315 -0.002910 -0.001393 -0.001602 3 C -0.384837 0.363426 -0.048838 0.024898 0.040697 0.016596 4 C -0.792898 -2.361466 0.013382 -0.002591 0.037314 -0.025677 5 C -0.127925 -0.460585 0.001335 -0.001034 0.086069 0.424306 6 C 0.105524 0.103437 0.010345 -0.074024 -0.164408 -0.070050 7 C 6.984948 -0.234873 -0.023685 0.423073 0.097169 0.002775 8 C -0.234873 8.961896 0.371983 -0.031484 0.038288 -0.010573 9 H -0.023685 0.371983 0.561739 -0.004783 -0.000389 0.000055 10 H 0.423073 -0.031484 -0.004783 0.551930 -0.004431 -0.000039 11 Br 0.097169 0.038288 -0.000389 -0.004431 34.919600 -0.004747 12 H 0.002775 -0.010573 0.000055 -0.000039 -0.004747 0.554076 13 H -0.001218 0.010674 -0.000331 0.000044 -0.000416 -0.004953 14 O -0.004667 -0.087905 0.000621 0.000033 0.000048 0.000139 15 H 0.000066 -0.005173 -0.000066 -0.000001 -0.000003 -0.000005 16 H -0.004225 -0.034831 -0.000236 -0.000001 0.000001 -0.000000 17 H 0.016825 0.035367 0.002504 0.000012 0.000024 0.000000 13 14 15 16 17 1 C 0.002363 -0.060464 -0.018067 0.437213 0.397632 2 C -0.007394 0.186869 -0.000396 -0.162298 0.008204 3 C -0.047044 -0.151212 -0.025544 0.076286 -0.061540 4 C 0.412428 0.164759 0.032131 0.030808 -0.027126 5 C -0.050591 0.003576 0.002550 0.003318 -0.003033 6 C 0.017436 0.008462 0.000425 0.000395 -0.000537 7 C -0.001218 -0.004667 0.000066 -0.004225 0.016825 8 C 0.010674 -0.087905 -0.005173 -0.034831 0.035367 9 H -0.000331 0.000621 -0.000066 -0.000236 0.002504 10 H 0.000044 0.000033 -0.000001 -0.000001 0.000012 11 Br -0.000416 0.000048 -0.000003 0.000001 0.000024 12 H -0.004953 0.000139 -0.000005 -0.000000 0.000000 13 H 0.551704 0.003348 -0.000998 -0.000025 0.000010 14 O 0.003348 8.066090 0.247328 -0.002089 0.005561 15 H -0.000998 0.247328 0.442626 0.009793 0.000312 16 H -0.000025 -0.002089 0.009793 0.617649 -0.041494 17 H 0.000010 0.005561 0.000312 -0.041494 0.559196 Mulliken charges: 1 1 C -0.421362 2 C 0.019303 3 C 1.004354 4 C -0.004688 5 C -0.448125 6 C 0.598225 7 C -0.480540 8 C -0.800233 9 H 0.109012 10 H 0.120828 11 Br -0.043680 12 H 0.119606 13 H 0.114961 14 O -0.380498 15 H 0.315021 16 H 0.069736 17 H 0.108081 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.243545 2 C 0.019303 3 C 1.004354 4 C 0.110274 5 C -0.328519 6 C 0.598225 7 C -0.359713 8 C -0.691222 11 Br -0.043680 14 O -0.065477 Electronic spatial extent (au): = 3007.0636 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8240 Y= -1.5341 Z= -0.5788 Tot= 2.4527 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.9844 YY= -66.5728 ZZ= -78.2372 XY= -8.6163 XZ= -2.0490 YZ= -4.3549 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2804 YY= 2.6920 ZZ= -8.9724 XY= -8.6163 XZ= -2.0490 YZ= -4.3549 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.8953 YYY= -9.1061 ZZZ= -6.7137 XYY= -26.0119 XXY= -48.5784 XXZ= -7.6025 XZZ= -41.8578 YZZ= -5.2605 YYZ= -3.4233 XYZ= -12.4388 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2458.9861 YYYY= -429.6734 ZZZZ= -120.8342 XXXY= -277.7339 XXXZ= -34.0012 YYYX= -46.9202 YYYZ= -18.4294 ZZZX= -27.4588 ZZZY= -4.6889 XXYY= -557.4765 XXZZ= -582.4717 YYZZ= -107.2218 XXYZ= -48.9492 YYXZ= -13.9764 ZZXY= -22.7658 N-N= 6.732132658344D+02 E-N=-8.393117055477D+03 KE= 2.953191907328D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012479716 0.020870349 0.101360403 2 6 0.067504698 0.009619795 -0.136442485 3 6 -0.018806366 0.003900315 0.000620554 4 6 0.022209271 0.012359407 -0.006157521 5 6 -0.000127994 0.008041047 -0.018190159 6 6 -0.030611018 -0.001336275 -0.015250786 7 6 -0.018959150 -0.008111310 0.005298752 8 6 0.008606846 -0.010129059 0.023502615 9 1 0.001609120 -0.003021227 0.006094179 10 1 -0.004839834 -0.002340969 0.002388351 11 35 -0.001488842 0.000069320 -0.000874835 12 1 -0.000112139 0.002371183 -0.005280641 13 1 0.004584743 0.002984213 -0.001764462 14 8 -0.088214541 -0.047115617 0.042314912 15 1 0.055563426 0.030787795 0.012074182 16 1 -0.001560606 -0.003555915 -0.001120202 17 1 0.017122105 -0.015393053 -0.008572857 ------------------------------------------------------------------- Cartesian Forces: Max 0.136442485 RMS 0.032743780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.091667577 RMS 0.018380822 Search for a local minimum. Step number 1 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00859 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03345 0.05087 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.22000 0.22978 0.24000 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.38396 0.38761 0.39877 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-7.13540811D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.733 Iteration 1 RMS(Cart)= 0.06540798 RMS(Int)= 0.00335520 Iteration 2 RMS(Cart)= 0.00283235 RMS(Int)= 0.00096241 Iteration 3 RMS(Cart)= 0.00000862 RMS(Int)= 0.00096236 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00096236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.09167 0.00000 -0.18837 -0.18837 2.72181 R2 2.05980 0.00184 0.00000 0.00322 0.00322 2.06302 R3 2.05980 -0.00164 0.00000 -0.00286 -0.00286 2.05694 R4 2.91018 -0.03766 0.00000 -0.07739 -0.07739 2.83279 R5 2.40940 0.05547 0.00000 0.04970 0.04970 2.45910 R6 2.69191 -0.02531 0.00000 -0.03774 -0.03775 2.65416 R7 2.69191 -0.02463 0.00000 -0.03674 -0.03675 2.65516 R8 2.69191 -0.03091 0.00000 -0.04626 -0.04626 2.64565 R9 2.05980 -0.00570 0.00000 -0.00996 -0.00996 2.04984 R10 2.69191 -0.03151 0.00000 -0.04732 -0.04731 2.64460 R11 2.05980 -0.00578 0.00000 -0.01010 -0.01010 2.04970 R12 2.69191 -0.02836 0.00000 -0.04264 -0.04262 2.64929 R13 3.60938 -0.00173 0.00000 -0.00508 -0.00508 3.60430 R14 2.69191 -0.03366 0.00000 -0.05044 -0.05044 2.64148 R15 2.05980 -0.00588 0.00000 -0.01027 -0.01027 2.04953 R16 2.05980 -0.00688 0.00000 -0.01202 -0.01202 2.04778 R17 1.98421 -0.06305 0.00000 -0.09827 -0.09827 1.88595 A1 1.91063 0.00345 0.00000 0.02746 0.02420 1.93483 A2 1.91063 0.02227 0.00000 0.08707 0.08393 1.99457 A3 1.91063 0.00469 0.00000 0.04794 0.04274 1.95337 A4 2.09440 0.00749 0.00000 0.01707 0.01654 2.11094 A5 2.09439 0.02099 0.00000 0.04786 0.04727 2.14167 A6 2.09440 -0.02848 0.00000 -0.06493 -0.06538 2.02901 A7 2.09440 -0.00194 0.00000 -0.00468 -0.00467 2.08973 A8 2.09440 0.00449 0.00000 0.00997 0.00998 2.10438 A9 2.09439 -0.00255 0.00000 -0.00529 -0.00531 2.08908 A10 2.09440 0.00182 0.00000 0.00499 0.00497 2.09936 A11 2.09440 -0.00063 0.00000 -0.00160 -0.00159 2.09281 A12 2.09439 -0.00119 0.00000 -0.00339 -0.00338 2.09102 A13 2.09440 -0.00276 0.00000 -0.00707 -0.00706 2.08734 A14 2.09439 0.00156 0.00000 0.00411 0.00411 2.09850 A15 2.09440 0.00120 0.00000 0.00295 0.00295 2.09734 A16 2.09439 0.00408 0.00000 0.00888 0.00890 2.10329 A17 2.09440 -0.00196 0.00000 -0.00425 -0.00426 2.09014 A18 2.09440 -0.00212 0.00000 -0.00463 -0.00464 2.08976 A19 2.09440 -0.00144 0.00000 -0.00391 -0.00390 2.09050 A20 2.09440 0.00079 0.00000 0.00217 0.00217 2.09656 A21 2.09439 0.00065 0.00000 0.00174 0.00173 2.09612 A22 2.09440 0.00086 0.00000 0.00240 0.00239 2.09679 A23 2.09440 0.00076 0.00000 0.00256 0.00257 2.09696 A24 2.09439 -0.00162 0.00000 -0.00496 -0.00496 2.08944 A25 2.09440 -0.02419 0.00000 -0.07659 -0.07659 2.01780 D1 3.14159 -0.00483 0.00000 -0.00309 -0.00600 3.13560 D2 -0.00000 0.00176 0.00000 0.05729 0.05642 0.05642 D3 -1.04720 0.01666 0.00000 0.12576 0.12664 -0.92056 D4 2.09440 0.02325 0.00000 0.18614 0.18905 2.28344 D5 -2.61799 0.00125 0.00000 0.00987 0.00895 -2.60904 D6 0.52360 0.00130 0.00000 0.01038 0.00947 0.53307 D7 0.52360 -0.00534 0.00000 -0.05051 -0.04960 0.47400 D8 -2.61799 -0.00528 0.00000 -0.05000 -0.04908 -2.66708 D9 0.52360 -0.00978 0.00000 -0.07550 -0.07515 0.44845 D10 -2.61799 -0.00319 0.00000 -0.01512 -0.01547 -2.63347 D11 -3.14159 -0.00054 0.00000 -0.00442 -0.00443 3.13716 D12 -0.00000 -0.00034 0.00000 -0.00282 -0.00282 -0.00282 D13 0.00000 -0.00060 0.00000 -0.00494 -0.00494 -0.00494 D14 3.14159 -0.00040 0.00000 -0.00333 -0.00333 3.13826 D15 3.14159 0.00020 0.00000 0.00161 0.00160 -3.13999 D16 0.00000 -0.00004 0.00000 -0.00034 -0.00035 -0.00035 D17 -0.00000 0.00026 0.00000 0.00213 0.00211 0.00211 D18 3.14159 0.00002 0.00000 0.00017 0.00016 -3.14143 D19 -0.00000 0.00053 0.00000 0.00436 0.00436 0.00436 D20 3.14159 0.00032 0.00000 0.00260 0.00261 -3.13898 D21 3.14159 0.00033 0.00000 0.00275 0.00275 -3.13884 D22 0.00000 0.00012 0.00000 0.00100 0.00100 0.00100 D23 -0.00000 -0.00012 0.00000 -0.00097 -0.00096 -0.00096 D24 3.14159 -0.00023 0.00000 -0.00193 -0.00193 3.13966 D25 3.14159 0.00009 0.00000 0.00079 0.00079 -3.14080 D26 -0.00000 -0.00002 0.00000 -0.00018 -0.00018 -0.00018 D27 0.00000 -0.00022 0.00000 -0.00184 -0.00185 -0.00185 D28 3.14159 -0.00010 0.00000 -0.00084 -0.00084 3.14075 D29 -3.14159 -0.00011 0.00000 -0.00088 -0.00087 3.14072 D30 0.00000 0.00002 0.00000 0.00013 0.00013 0.00013 D31 0.00000 0.00015 0.00000 0.00126 0.00126 0.00126 D32 3.14159 0.00039 0.00000 0.00322 0.00320 -3.13839 D33 3.14159 0.00003 0.00000 0.00026 0.00026 -3.14134 D34 -0.00000 0.00027 0.00000 0.00221 0.00220 0.00220 Item Value Threshold Converged? Maximum Force 0.091668 0.000450 NO RMS Force 0.018381 0.000300 NO Maximum Displacement 0.225226 0.001800 NO RMS Displacement 0.066146 0.001200 NO Predicted change in Energy=-3.870384D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012065 0.018628 0.091275 2 6 0 0.033220 0.023794 1.531428 3 6 0 1.330026 0.020283 2.283376 4 6 0 1.402594 -0.594710 3.544012 5 6 0 2.609142 -0.609409 4.253996 6 6 0 3.743113 -0.002504 3.702386 7 6 0 3.678895 0.617251 2.446508 8 6 0 2.473830 0.627539 1.738282 9 1 0 2.426058 1.104260 0.766312 10 1 0 4.561366 1.086388 2.025271 11 35 0 5.388412 -0.017072 4.667071 12 1 0 2.664885 -1.086684 5.226404 13 1 0 0.520894 -1.061852 3.969479 14 8 0 -1.049473 -0.036643 2.250804 15 1 0 -1.833411 -0.473858 1.814585 16 1 0 -1.013695 0.016096 -0.282393 17 1 0 0.609886 0.803811 -0.367959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440318 0.000000 3 C 2.557798 1.499047 0.000000 4 C 3.772419 2.511618 1.404524 0.000000 5 C 4.946461 3.801143 2.432281 1.400018 0.000000 6 C 5.192426 4.298494 2.799482 2.419467 1.399463 7 C 4.398991 3.805326 2.429026 2.802661 2.432299 8 C 3.023853 2.522671 1.405052 2.429423 2.806628 9 H 2.731599 2.734681 2.162816 3.413150 3.890259 10 H 5.057330 4.677295 3.412441 3.887223 3.413813 11 Br 7.060049 6.205804 4.706793 4.181109 2.871557 12 H 5.884617 4.670296 3.415939 2.160060 1.084655 13 H 4.057932 2.713033 2.160708 1.084730 2.155559 14 O 2.406966 1.301299 2.380403 2.827800 4.210261 15 H 2.572571 1.952472 3.235935 3.671138 5.070047 16 H 1.091704 2.094287 3.475085 4.566499 5.839094 17 H 1.088485 2.132755 2.856938 4.229393 5.230362 6 7 8 9 10 6 C 0.000000 7 C 1.401944 0.000000 8 C 2.421929 1.397810 0.000000 9 H 3.402953 2.151706 1.083638 0.000000 10 H 2.160541 1.084567 2.156552 2.478878 0.000000 11 Br 1.907312 2.873276 4.181880 5.024824 2.980057 12 H 2.158854 3.414590 3.891279 4.974906 4.308843 13 H 3.402390 3.887390 3.412659 4.310681 4.971951 14 O 5.007707 4.777378 3.621805 3.947745 5.726568 15 H 5.906233 5.654677 4.446484 4.661803 6.585737 16 H 6.205323 5.461565 4.076741 3.757098 6.127980 17 H 5.199517 4.168316 2.818087 2.162250 4.628347 11 12 13 14 15 11 Br 0.000000 12 H 2.979013 0.000000 13 H 5.027020 2.485393 0.000000 14 O 6.876415 4.873729 2.543806 0.000000 15 H 7.778179 5.678973 3.245313 0.998000 0.000000 16 H 8.092297 6.715275 4.647080 2.533999 2.304193 17 H 6.989972 6.252511 4.722499 3.212127 3.516481 16 17 16 H 0.000000 17 H 1.806608 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.017876 1.134312 0.470443 2 6 0 3.270625 0.000538 -0.009855 3 6 0 1.771601 0.008930 -0.009236 4 6 0 1.068338 -1.196012 0.152702 5 6 0 -0.331651 -1.200844 0.160382 6 6 0 -1.027857 0.002559 0.000337 7 6 0 -0.334184 1.209457 -0.165987 8 6 0 1.063618 1.211893 -0.169896 9 1 0 1.598802 2.145736 -0.295546 10 1 0 -0.880060 2.138357 -0.290288 11 35 0 -2.935157 0.000838 0.006912 12 1 0 -0.873934 -2.131511 0.287920 13 1 0 1.611415 -2.127149 0.273901 14 8 0 3.839928 -1.102500 -0.400470 15 1 0 4.735019 -1.290827 -0.001284 16 1 0 5.091635 0.949735 0.401223 17 1 0 3.738015 2.081328 0.012580 --------------------------------------------------------------------- Rotational constants (GHZ): 3.6942261 0.3646045 0.3349088 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 683.6081610720 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000348 -0.000245 -0.000313 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.49000699 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020691987 0.025872131 0.069015752 2 6 0.046332925 0.003395400 -0.093000972 3 6 -0.013823132 0.007108402 0.000436673 4 6 0.008888347 0.005345956 -0.001078595 5 6 0.001376043 0.002186603 -0.005385655 6 6 -0.013354942 -0.000569231 -0.006576825 7 6 -0.004990481 -0.002333838 0.000981659 8 6 0.005193383 -0.004985148 0.010858315 9 1 0.001011200 -0.000552725 0.002083953 10 1 -0.001566549 -0.000685354 0.000986131 11 35 0.001500384 0.000106807 0.000799673 12 1 -0.000003097 0.000755293 -0.001868530 13 1 0.001525411 0.001599128 -0.000710883 14 8 -0.050946373 -0.033967074 0.029932041 15 1 0.024579097 0.017713775 0.004659675 16 1 0.001809894 -0.002321733 -0.004358864 17 1 0.013159876 -0.018668393 -0.006773547 ------------------------------------------------------------------- Cartesian Forces: Max 0.093000972 RMS 0.021547645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057810298 RMS 0.010661549 Search for a local minimum. Step number 2 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.25D-02 DEPred=-3.87D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-01 DXNew= 5.0454D-01 1.1781D+00 Trust test= 1.10D+00 RLast= 3.93D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00239 0.00882 0.01292 0.01764 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.03282 0.03539 0.14772 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16341 0.17768 0.21302 0.22007 0.23153 Eigenvalues --- 0.24106 0.24999 0.25000 0.25384 0.26021 Eigenvalues --- 0.29683 0.34780 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34928 0.38314 0.38584 0.39678 Eigenvalues --- 0.41785 0.41790 0.41790 0.46866 0.71778 RFO step: Lambda=-1.61759485D-02 EMin= 2.34337650D-03 Quartic linear search produced a step of 0.98936. Iteration 1 RMS(Cart)= 0.06382367 RMS(Int)= 0.04059263 Iteration 2 RMS(Cart)= 0.04387625 RMS(Int)= 0.01060053 Iteration 3 RMS(Cart)= 0.00439150 RMS(Int)= 0.00969956 Iteration 4 RMS(Cart)= 0.00003613 RMS(Int)= 0.00969951 Iteration 5 RMS(Cart)= 0.00000162 RMS(Int)= 0.00969951 Iteration 6 RMS(Cart)= 0.00000008 RMS(Int)= 0.00969951 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72181 -0.05781 -0.18637 -0.09060 -0.27697 2.44484 R2 2.06302 -0.00020 0.00319 -0.00554 -0.00236 2.06067 R3 2.05694 -0.00338 -0.00283 -0.01380 -0.01663 2.04031 R4 2.83279 -0.01208 -0.07657 0.03696 -0.03960 2.79319 R5 2.45910 0.04182 0.04917 0.04590 0.09507 2.55416 R6 2.65416 -0.00726 -0.03735 0.01847 -0.01888 2.63529 R7 2.65516 -0.00590 -0.03636 0.02312 -0.01324 2.64192 R8 2.64565 -0.00937 -0.04577 0.02010 -0.02567 2.61998 R9 2.04984 -0.00221 -0.00985 0.00223 -0.00762 2.04222 R10 2.64460 -0.01146 -0.04681 0.01187 -0.03494 2.60967 R11 2.04970 -0.00201 -0.00999 0.00348 -0.00651 2.04319 R12 2.64929 -0.01016 -0.04217 0.01138 -0.03079 2.61850 R13 3.60430 0.00170 -0.00503 0.02554 0.02051 3.62481 R14 2.64148 -0.01091 -0.04990 0.01880 -0.03109 2.61038 R15 2.04953 -0.00195 -0.01016 0.00399 -0.00617 2.04337 R16 2.04778 -0.00216 -0.01189 0.00537 -0.00653 2.04125 R17 1.88595 -0.02910 -0.09722 -0.00239 -0.09961 1.78634 A1 1.93483 0.00960 0.02394 0.13316 0.11114 2.04597 A2 1.99457 0.01800 0.08304 0.11527 0.15301 2.14757 A3 1.95337 -0.00022 0.04228 0.04697 0.03830 1.99168 A4 2.11094 0.01057 0.01637 0.05234 0.06756 2.17849 A5 2.14167 0.00468 0.04677 -0.03672 0.00890 2.15057 A6 2.02901 -0.01543 -0.06469 -0.00908 -0.07491 1.95411 A7 2.08973 -0.00103 -0.00462 -0.00071 -0.00533 2.08439 A8 2.10438 0.00543 0.00988 0.02338 0.03325 2.13763 A9 2.08908 -0.00440 -0.00526 -0.02267 -0.02794 2.06114 A10 2.09936 0.00232 0.00492 0.01119 0.01609 2.11545 A11 2.09281 -0.00135 -0.00157 -0.00925 -0.01082 2.08199 A12 2.09102 -0.00097 -0.00334 -0.00194 -0.00528 2.08573 A13 2.08734 -0.00098 -0.00698 0.00219 -0.00481 2.08253 A14 2.09850 0.00055 0.00407 -0.00146 0.00261 2.10112 A15 2.09734 0.00043 0.00292 -0.00073 0.00219 2.09953 A16 2.10329 0.00161 0.00880 -0.00376 0.00504 2.10833 A17 2.09014 -0.00059 -0.00421 0.00314 -0.00107 2.08907 A18 2.08976 -0.00102 -0.00459 0.00061 -0.00398 2.08577 A19 2.09050 -0.00086 -0.00385 -0.00202 -0.00588 2.08462 A20 2.09656 0.00027 0.00214 -0.00110 0.00104 2.09760 A21 2.09612 0.00059 0.00171 0.00313 0.00484 2.10096 A22 2.09679 0.00230 0.00237 0.01505 0.01741 2.11419 A23 2.09696 -0.00013 0.00254 -0.00322 -0.00069 2.09627 A24 2.08944 -0.00217 -0.00491 -0.01181 -0.01672 2.07272 A25 2.01780 -0.01279 -0.07578 -0.00132 -0.07710 1.94070 D1 3.13560 -0.00435 -0.00593 0.09100 0.07536 -3.07223 D2 0.05642 -0.00026 0.05582 -0.03872 0.00727 0.06368 D3 -0.92056 0.01854 0.12529 0.36592 0.50104 -0.41952 D4 2.28344 0.02263 0.18704 0.23620 0.43295 2.71639 D5 -2.60904 0.00020 0.00886 -0.03465 -0.02624 -2.63528 D6 0.53307 0.00013 0.00937 -0.04233 -0.03356 0.49951 D7 0.47400 -0.00302 -0.04907 0.08590 0.03744 0.51144 D8 -2.66708 -0.00309 -0.04856 0.07823 0.03012 -2.63696 D9 0.44845 -0.00734 -0.07435 0.01208 -0.06349 0.38496 D10 -2.63347 -0.00426 -0.01531 -0.11410 -0.12820 -2.76166 D11 3.13716 -0.00065 -0.00439 -0.01433 -0.01862 3.11854 D12 -0.00282 -0.00047 -0.00279 -0.01269 -0.01537 -0.01819 D13 -0.00494 -0.00057 -0.00489 -0.00671 -0.01161 -0.01655 D14 3.13826 -0.00040 -0.00330 -0.00508 -0.00835 3.12991 D15 -3.13999 0.00039 0.00158 0.01439 0.01601 -3.12398 D16 -0.00035 0.00032 -0.00035 0.02055 0.02021 0.01986 D17 0.00211 0.00032 0.00209 0.00672 0.00878 0.01089 D18 -3.14143 0.00025 0.00016 0.01287 0.01298 -3.12845 D19 0.00436 0.00046 0.00431 0.00314 0.00757 0.01193 D20 -3.13898 0.00027 0.00258 0.00164 0.00430 -3.13468 D21 -3.13884 0.00028 0.00272 0.00149 0.00431 -3.13453 D22 0.00100 0.00009 0.00099 -0.00000 0.00104 0.00204 D23 -0.00096 -0.00007 -0.00095 0.00056 -0.00032 -0.00128 D24 3.13966 -0.00023 -0.00191 -0.00300 -0.00491 3.13475 D25 -3.14080 0.00011 0.00078 0.00206 0.00294 -3.13786 D26 -0.00018 -0.00004 -0.00018 -0.00150 -0.00165 -0.00183 D27 -0.00185 -0.00018 -0.00183 -0.00053 -0.00239 -0.00423 D28 3.14075 -0.00019 -0.00084 -0.00598 -0.00688 3.13387 D29 3.14072 -0.00002 -0.00086 0.00303 0.00219 -3.14028 D30 0.00013 -0.00003 0.00013 -0.00243 -0.00230 -0.00217 D31 0.00126 0.00005 0.00124 -0.00314 -0.00198 -0.00073 D32 -3.13839 0.00012 0.00317 -0.00928 -0.00615 3.13865 D33 -3.14134 0.00006 0.00025 0.00232 0.00251 -3.13882 D34 0.00220 0.00013 0.00218 -0.00382 -0.00165 0.00055 Item Value Threshold Converged? Maximum Force 0.057810 0.000450 NO RMS Force 0.010662 0.000300 NO Maximum Displacement 0.613354 0.001800 NO RMS Displacement 0.100294 0.001200 NO Predicted change in Energy=-3.881823D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047224 0.057557 0.204771 2 6 0 0.053881 0.014188 1.493838 3 6 0 1.328695 0.035563 2.241597 4 6 0 1.406066 -0.596796 3.482107 5 6 0 2.590347 -0.622809 4.202522 6 6 0 3.709223 0.001407 3.687190 7 6 0 3.659987 0.648576 2.462946 8 6 0 2.477041 0.663236 1.749807 9 1 0 2.450301 1.173296 0.798009 10 1 0 4.540183 1.140246 2.072132 11 35 0 5.350308 -0.018263 4.680070 12 1 0 2.637028 -1.122453 5.160220 13 1 0 0.526942 -1.078682 3.885633 14 8 0 -1.014929 -0.050495 2.318640 15 1 0 -1.773698 -0.390292 1.868776 16 1 0 -1.052428 0.101801 -0.215590 17 1 0 0.716086 0.479238 -0.431830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.293754 0.000000 3 C 2.458108 1.478090 0.000000 4 C 3.644332 2.480910 1.394535 0.000000 5 C 4.837529 3.765154 2.422900 1.386433 0.000000 6 C 5.122624 4.262918 2.785286 2.388396 1.380976 7 C 4.380875 3.787561 2.420683 2.769441 2.405551 8 C 3.020909 2.521604 1.398045 2.394897 2.771743 9 H 2.799006 2.751461 2.153226 3.380537 3.851793 10 H 5.069867 4.661473 3.400397 3.850719 3.383605 11 Br 7.011947 6.181041 4.703448 4.162555 2.865470 12 H 5.757961 4.626765 3.401632 2.146543 1.081208 13 H 3.894798 2.671859 2.141776 1.080697 2.136792 14 O 2.327353 1.351606 2.346469 2.741043 4.107866 15 H 2.439302 1.908986 3.153599 3.571607 4.954323 16 H 1.090457 2.038073 3.422266 4.495019 5.771878 17 H 1.079684 2.088776 2.778372 4.117381 5.119041 6 7 8 9 10 6 C 0.000000 7 C 1.385650 0.000000 8 C 2.389506 1.381356 0.000000 9 H 3.362376 2.123837 1.080183 0.000000 10 H 2.143796 1.081304 2.141959 2.447874 0.000000 11 Br 1.918166 2.866618 4.160114 4.990015 2.966444 12 H 2.140673 3.385008 3.852947 4.932972 4.275289 13 H 3.366435 3.850121 3.376228 4.278333 4.931383 14 O 4.918661 4.729098 3.609271 3.977160 5.686642 15 H 5.789859 5.563921 4.380964 4.629634 6.499922 16 H 6.157523 5.447970 4.078621 3.800605 6.131014 17 H 5.114050 4.132185 2.809690 2.236453 4.618492 11 12 13 14 15 11 Br 0.000000 12 H 2.968446 0.000000 13 H 5.002048 2.465554 0.000000 14 O 6.789230 4.749786 2.426932 0.000000 15 H 7.667675 5.551952 3.136006 0.945288 0.000000 16 H 8.060827 6.634020 4.550602 2.539080 2.259860 17 H 6.917734 6.125885 4.593841 3.292738 3.499699 16 17 16 H 0.000000 17 H 1.821225 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.001247 1.033507 0.411711 2 6 0 3.260931 0.045594 0.024726 3 6 0 1.783100 0.057581 -0.000225 4 6 0 1.085338 -1.138510 0.164769 5 6 0 -0.300785 -1.166046 0.174705 6 6 0 -1.001800 0.011465 0.003997 7 6 0 -0.336473 1.213740 -0.174609 8 6 0 1.044766 1.231615 -0.176395 9 1 0 1.552110 2.174471 -0.319292 10 1 0 -0.895333 2.128792 -0.314519 11 35 0 -2.919772 -0.015871 0.004631 12 1 0 -0.828268 -2.100108 0.309980 13 1 0 1.636877 -2.059187 0.291518 14 8 0 3.764403 -1.129232 -0.414750 15 1 0 4.645046 -1.263331 -0.098437 16 1 0 5.081059 0.914860 0.316709 17 1 0 3.667369 2.060178 0.397882 --------------------------------------------------------------------- Rotational constants (GHZ): 3.8097120 0.3701123 0.3404572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 689.7422907332 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001414 -0.000436 -0.000333 Ang= -0.17 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.51805539 A.U. after 13 cycles NFock= 13 Conv=0.80D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019926239 0.022101691 -0.052828917 2 6 0.020605539 0.003124121 0.039237727 3 6 0.001386105 0.003206504 0.003230564 4 6 -0.002052686 -0.000599963 0.001056622 5 6 -0.000122108 -0.002072015 0.003834566 6 6 0.003057280 0.000445875 0.000962148 7 6 0.005046611 0.001442983 -0.000385463 8 6 -0.003987515 -0.001235811 -0.002830781 9 1 -0.000325965 0.001286965 -0.001354026 10 1 0.000074794 0.000369058 -0.000294679 11 35 -0.000186677 0.000010744 -0.000156230 12 1 -0.000288441 -0.000349272 0.000321352 13 1 -0.000403767 0.000047076 0.000488557 14 8 0.003814278 -0.006895759 0.024212537 15 1 -0.016548467 -0.003965891 -0.011774564 16 1 0.002814132 -0.002577335 -0.002475550 17 1 0.007043127 -0.014338968 -0.001243861 ------------------------------------------------------------------- Cartesian Forces: Max 0.052828917 RMS 0.011815533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057304429 RMS 0.007819732 Search for a local minimum. Step number 3 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.80D-02 DEPred=-3.88D-02 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-01 DXNew= 8.4853D-01 2.3805D+00 Trust test= 7.23D-01 RLast= 7.94D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00260 0.00833 0.01159 0.01278 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01766 0.03322 0.15413 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16056 Eigenvalues --- 0.16331 0.17794 0.22000 0.22698 0.23820 Eigenvalues --- 0.24200 0.25000 0.25015 0.25643 0.29593 Eigenvalues --- 0.34674 0.34789 0.34813 0.34813 0.34813 Eigenvalues --- 0.34892 0.36347 0.38222 0.38591 0.41296 Eigenvalues --- 0.41788 0.41790 0.41902 0.47503 0.70251 RFO step: Lambda=-2.47932472D-02 EMin= 2.37710308D-03 Quartic linear search produced a step of -0.04128. Iteration 1 RMS(Cart)= 0.04747374 RMS(Int)= 0.04372916 Iteration 2 RMS(Cart)= 0.03570588 RMS(Int)= 0.01199948 Iteration 3 RMS(Cart)= 0.01124802 RMS(Int)= 0.00599958 Iteration 4 RMS(Cart)= 0.00036074 RMS(Int)= 0.00598729 Iteration 5 RMS(Cart)= 0.00000523 RMS(Int)= 0.00598729 Iteration 6 RMS(Cart)= 0.00000013 RMS(Int)= 0.00598729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.44484 0.05730 0.01143 0.14261 0.15405 2.59889 R2 2.06067 -0.00174 0.00010 -0.00299 -0.00289 2.05778 R3 2.04031 0.00011 0.00069 0.00143 0.00212 2.04242 R4 2.79319 0.00440 0.00163 0.00285 0.00449 2.79767 R5 2.55416 0.01818 -0.00392 0.01498 0.01106 2.56522 R6 2.63529 0.00350 0.00078 0.00266 0.00344 2.63873 R7 2.64192 0.00091 0.00055 -0.00241 -0.00186 2.64006 R8 2.61998 0.00361 0.00106 0.00247 0.00353 2.62351 R9 2.04222 0.00049 0.00031 0.00030 0.00062 2.04284 R10 2.60967 0.00460 0.00144 0.00512 0.00656 2.61623 R11 2.04319 0.00043 0.00027 0.00006 0.00033 2.04351 R12 2.61850 0.00344 0.00127 0.00329 0.00456 2.62306 R13 3.62481 -0.00024 -0.00085 -0.00361 -0.00446 3.62035 R14 2.61038 0.00509 0.00128 0.00501 0.00630 2.61668 R15 2.04337 0.00034 0.00025 -0.00021 0.00005 2.04341 R16 2.04125 0.00181 0.00027 0.00268 0.00295 2.04420 R17 1.78634 0.02031 0.00411 0.03364 0.03775 1.82409 A1 2.04597 0.00674 -0.00459 0.07994 0.04526 2.09124 A2 2.14757 0.00025 -0.00632 0.05921 0.02280 2.17037 A3 1.99168 -0.00013 -0.00158 0.06141 0.02973 2.02141 A4 2.17849 0.00059 -0.00279 -0.00157 -0.00587 2.17263 A5 2.15057 0.00089 -0.00037 0.00969 0.00777 2.15834 A6 1.95411 -0.00147 0.00309 -0.00766 -0.00606 1.94805 A7 2.08439 0.00276 0.00022 0.00786 0.00808 2.09247 A8 2.13763 -0.00356 -0.00137 -0.01147 -0.01284 2.12479 A9 2.06114 0.00080 0.00115 0.00360 0.00475 2.06589 A10 2.11545 -0.00011 -0.00066 -0.00111 -0.00177 2.11368 A11 2.08199 0.00023 0.00045 0.00171 0.00215 2.08414 A12 2.08573 -0.00012 0.00022 -0.00060 -0.00038 2.08535 A13 2.08253 -0.00052 0.00020 -0.00208 -0.00188 2.08065 A14 2.10112 -0.00009 -0.00011 -0.00035 -0.00046 2.10066 A15 2.09953 0.00061 -0.00009 0.00242 0.00233 2.10186 A16 2.10833 0.00028 -0.00021 0.00226 0.00206 2.11039 A17 2.08907 -0.00007 0.00004 -0.00105 -0.00101 2.08806 A18 2.08577 -0.00020 0.00016 -0.00122 -0.00105 2.08472 A19 2.08462 -0.00070 0.00024 -0.00215 -0.00190 2.08271 A20 2.09760 0.00066 -0.00004 0.00259 0.00255 2.10015 A21 2.10096 0.00004 -0.00020 -0.00045 -0.00065 2.10031 A22 2.11419 0.00026 -0.00072 -0.00059 -0.00131 2.11288 A23 2.09627 -0.00027 0.00003 -0.00027 -0.00024 2.09603 A24 2.07272 0.00001 0.00069 0.00085 0.00154 2.07426 A25 1.94070 -0.00240 0.00318 -0.01834 -0.01515 1.92555 D1 -3.07223 -0.00394 -0.00311 -0.05098 -0.05450 -3.12672 D2 0.06368 -0.00081 -0.00030 0.05789 0.05751 0.12119 D3 -0.41952 0.01216 -0.02068 0.43448 0.41388 -0.00564 D4 2.71639 0.01529 -0.01787 0.54335 0.52588 -3.04091 D5 -2.63528 0.00072 0.00108 0.01559 0.01636 -2.61892 D6 0.49951 0.00063 0.00139 0.01370 0.01479 0.51429 D7 0.51144 -0.00210 -0.00155 -0.08266 -0.08391 0.42752 D8 -2.63696 -0.00219 -0.00124 -0.08455 -0.08549 -2.72245 D9 0.38496 -0.00448 0.00262 -0.10468 -0.10216 0.28280 D10 -2.76166 -0.00171 0.00529 -0.00830 -0.00290 -2.76456 D11 3.11854 -0.00021 0.00077 -0.00611 -0.00536 3.11318 D12 -0.01819 -0.00027 0.00063 -0.00659 -0.00597 -0.02416 D13 -0.01655 -0.00011 0.00048 -0.00425 -0.00377 -0.02032 D14 3.12991 -0.00017 0.00034 -0.00472 -0.00438 3.12553 D15 -3.12398 0.00017 -0.00066 0.00444 0.00377 -3.12021 D16 0.01986 0.00037 -0.00083 0.00736 0.00651 0.02638 D17 0.01089 0.00009 -0.00036 0.00259 0.00223 0.01313 D18 -3.12845 0.00029 -0.00054 0.00551 0.00498 -3.12347 D19 0.01193 0.00004 -0.00031 0.00281 0.00249 0.01442 D20 -3.13468 0.00004 -0.00018 0.00198 0.00179 -3.13289 D21 -3.13453 0.00010 -0.00018 0.00330 0.00311 -3.13143 D22 0.00204 0.00010 -0.00004 0.00246 0.00241 0.00445 D23 -0.00128 0.00004 0.00001 0.00031 0.00032 -0.00097 D24 3.13475 -0.00003 0.00020 -0.00143 -0.00123 3.13352 D25 -3.13786 0.00004 -0.00012 0.00115 0.00102 -3.13684 D26 -0.00183 -0.00003 0.00007 -0.00058 -0.00052 -0.00235 D27 -0.00423 -0.00005 0.00010 -0.00192 -0.00182 -0.00605 D28 3.13387 -0.00017 0.00028 -0.00358 -0.00330 3.13057 D29 -3.14028 0.00001 -0.00009 -0.00018 -0.00027 -3.14055 D30 -0.00217 -0.00010 0.00009 -0.00185 -0.00175 -0.00393 D31 -0.00073 -0.00001 0.00008 0.00044 0.00052 -0.00020 D32 3.13865 -0.00021 0.00025 -0.00244 -0.00219 3.13646 D33 -3.13882 0.00010 -0.00010 0.00210 0.00200 -3.13683 D34 0.00055 -0.00010 0.00007 -0.00078 -0.00072 -0.00017 Item Value Threshold Converged? Maximum Force 0.057304 0.000450 NO RMS Force 0.007820 0.000300 NO Maximum Displacement 0.522636 0.001800 NO RMS Displacement 0.081971 0.001200 NO Predicted change in Energy=-1.936750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068742 0.149207 0.164073 2 6 0 0.036646 0.086722 1.533876 3 6 0 1.317397 0.076990 2.276412 4 6 0 1.405518 -0.584221 3.503134 5 6 0 2.602331 -0.637816 4.204662 6 6 0 3.720041 -0.009073 3.683024 7 6 0 3.657489 0.668923 2.473426 8 6 0 2.460167 0.708195 1.778990 9 1 0 2.419024 1.242838 0.839502 10 1 0 4.533776 1.165309 2.079736 11 35 0 5.374504 -0.064041 4.647412 12 1 0 2.658889 -1.160084 5.149871 13 1 0 0.527722 -1.065587 3.911026 14 8 0 -1.023247 -0.093308 2.362676 15 1 0 -1.785398 -0.417302 1.866805 16 1 0 -1.052202 0.165893 -0.303145 17 1 0 0.773895 0.202671 -0.510643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375272 0.000000 3 C 2.527563 1.480465 0.000000 4 C 3.722994 2.490371 1.396356 0.000000 5 C 4.907178 3.773697 2.424902 1.388300 0.000000 6 C 5.173291 4.265608 2.785437 2.391689 1.384450 7 C 4.414522 3.785791 2.421823 2.775255 2.412075 8 C 3.052181 2.513914 1.397059 2.399019 2.777740 9 H 2.800216 2.737606 2.153485 3.385302 3.859374 10 H 5.087770 4.656769 3.401208 3.856542 3.390731 11 Br 7.055121 6.181388 4.701239 4.163269 2.865343 12 H 5.832015 4.637467 3.403927 2.148093 1.081380 13 H 3.983861 2.686971 2.145001 1.081025 2.138507 14 O 2.409097 1.357458 2.348416 2.727734 4.102952 15 H 2.483372 1.919564 3.168508 3.589899 4.976582 16 H 1.088929 2.136939 3.503858 4.592474 5.858488 17 H 1.080805 2.176475 2.842335 4.138665 5.126763 6 7 8 9 10 6 C 0.000000 7 C 1.388063 0.000000 8 C 2.393136 1.384688 0.000000 9 H 3.368315 2.129056 1.081746 0.000000 10 H 2.147526 1.081328 2.144588 2.452829 0.000000 11 Br 1.915806 2.865588 4.161436 4.994294 2.968347 12 H 2.145347 3.392025 3.859119 4.940734 4.283502 13 H 3.370328 3.856250 3.380270 4.282536 4.937509 14 O 4.924347 4.743685 3.621777 3.994318 5.704794 15 H 5.811640 5.583269 4.393095 4.635577 6.517819 16 H 6.220487 5.490316 4.118995 3.809838 6.154682 17 H 5.129469 4.175784 2.888164 2.368815 4.666202 11 12 13 14 15 11 Br 0.000000 12 H 2.971252 0.000000 13 H 5.003664 2.466889 0.000000 14 O 6.793533 4.739683 2.397544 0.000000 15 H 7.689003 5.575118 3.154305 0.965265 0.000000 16 H 8.115629 6.727986 4.666041 2.678549 2.363551 17 H 6.916811 6.119782 4.606543 3.401954 3.547761 16 17 16 H 0.000000 17 H 1.838217 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.035750 1.098054 0.392787 2 6 0 3.259225 0.042207 -0.023828 3 6 0 1.778816 0.044244 -0.036523 4 6 0 1.079768 -1.151337 0.141599 5 6 0 -0.308109 -1.173635 0.167593 6 6 0 -1.006209 0.009636 -0.003369 7 6 0 -0.337610 1.210379 -0.198071 8 6 0 1.046949 1.221007 -0.213647 9 1 0 1.559922 2.160337 -0.370786 10 1 0 -0.892502 2.127442 -0.340762 11 35 0 -2.921815 -0.009130 0.017058 12 1 0 -0.837106 -2.105307 0.314337 13 1 0 1.629096 -2.074151 0.265170 14 8 0 3.760513 -1.173114 -0.362056 15 1 0 4.663521 -1.266447 -0.034029 16 1 0 5.121226 1.019154 0.357004 17 1 0 3.643768 2.040097 0.749220 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7160030 0.3690823 0.3387456 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.9591968833 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003964 -0.000104 0.000499 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52615882 A.U. after 13 cycles NFock= 13 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007166599 0.001760873 0.031305823 2 6 0.012455618 -0.005195098 -0.039334285 3 6 -0.003025819 0.002441585 -0.002195041 4 6 -0.000689035 -0.000440912 0.001812432 5 6 -0.000450881 -0.000290150 0.001300673 6 6 0.001121314 0.000441824 -0.000132438 7 6 0.002336221 -0.000044667 0.000002042 8 6 -0.000184024 -0.000044719 -0.002042810 9 1 -0.000879092 0.000943818 -0.000190678 10 1 0.000146564 0.000159365 -0.000086551 11 35 0.000411110 -0.000023169 0.000255406 12 1 -0.000080152 -0.000165855 0.000151121 13 1 -0.000017395 -0.000150410 -0.000029194 14 8 -0.008723232 -0.001345610 0.002755064 15 1 0.000500783 0.003000880 -0.001014490 16 1 0.002253361 -0.001077779 0.002003424 17 1 0.001991257 0.000030026 0.005439501 ------------------------------------------------------------------- Cartesian Forces: Max 0.039334285 RMS 0.007595791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038338392 RMS 0.004811728 Search for a local minimum. Step number 4 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.10D-03 DEPred=-1.94D-02 R= 4.18D-01 Trust test= 4.18D-01 RLast= 7.14D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00741 0.01280 0.01377 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01774 0.03243 0.15367 Eigenvalues --- 0.15943 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16316 0.17796 0.22000 0.22690 0.23739 Eigenvalues --- 0.24176 0.24844 0.24999 0.25668 0.29551 Eigenvalues --- 0.34682 0.34784 0.34811 0.34813 0.34813 Eigenvalues --- 0.34922 0.38239 0.38527 0.39450 0.41725 Eigenvalues --- 0.41782 0.41789 0.44110 0.46810 0.63495 RFO step: Lambda=-3.92942232D-03 EMin= 2.36935746D-03 Quartic linear search produced a step of -0.23943. Iteration 1 RMS(Cart)= 0.04070125 RMS(Int)= 0.00612204 Iteration 2 RMS(Cart)= 0.00619579 RMS(Int)= 0.00112111 Iteration 3 RMS(Cart)= 0.00008431 RMS(Int)= 0.00111856 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00111856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59889 -0.03834 -0.03688 -0.05704 -0.09392 2.50497 R2 2.05778 -0.00291 0.00069 -0.00671 -0.00602 2.05176 R3 2.04242 -0.00184 -0.00051 -0.00310 -0.00360 2.03882 R4 2.79767 -0.00173 -0.00107 -0.00444 -0.00551 2.79216 R5 2.56522 0.00726 -0.00265 0.01101 0.00836 2.57358 R6 2.63873 0.00216 -0.00082 0.00346 0.00264 2.64137 R7 2.64006 0.00162 0.00045 0.00111 0.00156 2.64162 R8 2.62351 0.00139 -0.00084 0.00190 0.00105 2.62456 R9 2.04284 0.00007 -0.00015 0.00011 -0.00003 2.04281 R10 2.61623 0.00223 -0.00157 0.00428 0.00271 2.61894 R11 2.04351 0.00021 -0.00008 0.00030 0.00022 2.04374 R12 2.62306 0.00111 -0.00109 0.00193 0.00084 2.62389 R13 3.62035 0.00048 0.00107 0.00020 0.00127 3.62162 R14 2.61668 0.00236 -0.00151 0.00426 0.00275 2.61943 R15 2.04341 0.00022 -0.00001 0.00025 0.00024 2.04365 R16 2.04420 0.00067 -0.00071 0.00187 0.00116 2.04537 R17 1.82409 -0.00088 -0.00904 0.00595 -0.00309 1.82099 A1 2.09124 0.00252 -0.01084 0.01636 0.00082 2.09206 A2 2.17037 -0.00686 -0.00546 -0.03398 -0.04413 2.12624 A3 2.02141 0.00435 -0.00712 0.02428 0.01230 2.03370 A4 2.17263 -0.00020 0.00140 -0.00006 -0.00141 2.17122 A5 2.15834 -0.00585 -0.00186 -0.01055 -0.01513 2.14321 A6 1.94805 0.00628 0.00145 0.02101 0.01967 1.96772 A7 2.09247 0.00252 -0.00193 0.00951 0.00758 2.10005 A8 2.12479 -0.00259 0.00307 -0.01155 -0.00847 2.11632 A9 2.06589 0.00007 -0.00114 0.00206 0.00092 2.06681 A10 2.11368 -0.00038 0.00042 -0.00206 -0.00164 2.11204 A11 2.08414 0.00020 -0.00052 0.00151 0.00100 2.08514 A12 2.08535 0.00018 0.00009 0.00055 0.00064 2.08600 A13 2.08065 0.00029 0.00045 0.00049 0.00093 2.08158 A14 2.10066 -0.00025 0.00011 -0.00113 -0.00102 2.09964 A15 2.10186 -0.00004 -0.00056 0.00067 0.00011 2.10197 A16 2.11039 0.00018 -0.00049 0.00113 0.00064 2.11102 A17 2.08806 -0.00012 0.00024 -0.00068 -0.00044 2.08762 A18 2.08472 -0.00006 0.00025 -0.00046 -0.00021 2.08451 A19 2.08271 -0.00038 0.00046 -0.00164 -0.00119 2.08153 A20 2.10015 0.00023 -0.00061 0.00148 0.00086 2.10100 A21 2.10031 0.00015 0.00016 0.00012 0.00026 2.10057 A22 2.11288 0.00022 0.00031 0.00004 0.00034 2.11322 A23 2.09603 -0.00077 0.00006 -0.00354 -0.00349 2.09254 A24 2.07426 0.00055 -0.00037 0.00345 0.00306 2.07733 A25 1.92555 -0.00214 0.00363 -0.01100 -0.00737 1.91818 D1 -3.12672 0.00077 0.01305 -0.11985 -0.10692 3.04954 D2 0.12119 -0.00248 -0.01377 -0.25325 -0.26582 -0.14463 D3 -0.00564 0.00139 -0.09909 0.28886 0.18857 0.18293 D4 -3.04091 -0.00186 -0.12591 0.15547 0.02966 -3.01125 D5 -2.61892 -0.00156 -0.00392 -0.11590 -0.12043 -2.73935 D6 0.51429 -0.00148 -0.00354 -0.11276 -0.11693 0.39737 D7 0.42752 0.00075 0.02009 0.00193 0.02264 0.45017 D8 -2.72245 0.00083 0.02047 0.00506 0.02614 -2.69630 D9 0.28280 -0.00112 0.02446 0.00697 0.03151 0.31430 D10 -2.76456 -0.00376 0.00069 -0.11037 -0.10976 -2.87433 D11 3.11318 0.00003 0.00128 0.00333 0.00463 3.11781 D12 -0.02416 0.00006 0.00143 0.00249 0.00393 -0.02024 D13 -0.02032 -0.00003 0.00090 0.00037 0.00127 -0.01905 D14 3.12553 -0.00001 0.00105 -0.00047 0.00057 3.12610 D15 -3.12021 0.00014 -0.00090 0.00408 0.00320 -3.11701 D16 0.02638 0.00040 -0.00156 0.01540 0.01384 0.04022 D17 0.01313 0.00023 -0.00053 0.00720 0.00667 0.01979 D18 -3.12347 0.00049 -0.00119 0.01852 0.01731 -3.10616 D19 0.01442 -0.00015 -0.00060 -0.00670 -0.00729 0.00713 D20 -3.13289 0.00001 -0.00043 -0.00059 -0.00101 -3.13390 D21 -3.13143 -0.00017 -0.00074 -0.00585 -0.00659 -3.13801 D22 0.00445 -0.00002 -0.00058 0.00027 -0.00031 0.00414 D23 -0.00097 0.00014 -0.00008 0.00562 0.00555 0.00458 D24 3.13352 0.00007 0.00029 0.00331 0.00360 3.13712 D25 -3.13684 -0.00001 -0.00025 -0.00049 -0.00074 -3.13757 D26 -0.00235 -0.00008 0.00012 -0.00281 -0.00268 -0.00503 D27 -0.00605 0.00005 0.00043 0.00176 0.00219 -0.00386 D28 3.13057 -0.00020 0.00079 -0.00769 -0.00691 3.12367 D29 -3.14055 0.00012 0.00007 0.00407 0.00413 -3.13642 D30 -0.00393 -0.00013 0.00042 -0.00538 -0.00496 -0.00889 D31 -0.00020 -0.00023 -0.00013 -0.00827 -0.00839 -0.00859 D32 3.13646 -0.00050 0.00052 -0.01947 -0.01896 3.11750 D33 -3.13683 0.00001 -0.00048 0.00117 0.00070 -3.13613 D34 -0.00017 -0.00025 0.00017 -0.01003 -0.00987 -0.01004 Item Value Threshold Converged? Maximum Force 0.038338 0.000450 NO RMS Force 0.004812 0.000300 NO Maximum Displacement 0.154835 0.001800 NO RMS Displacement 0.043542 0.001200 NO Predicted change in Energy=-3.437149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.059570 0.224480 0.213622 2 6 0 0.040445 0.043631 1.522985 3 6 0 1.314610 0.045697 2.271082 4 6 0 1.409446 -0.603711 3.505176 5 6 0 2.607383 -0.634685 4.207256 6 6 0 3.720713 -0.003321 3.675707 7 6 0 3.651743 0.661065 2.458423 8 6 0 2.450495 0.685977 1.767210 9 1 0 2.395179 1.224059 0.829706 10 1 0 4.521967 1.164698 2.060167 11 35 0 5.376869 -0.033573 4.639615 12 1 0 2.669621 -1.146595 5.157895 13 1 0 0.537617 -1.091991 3.917574 14 8 0 -1.044799 -0.106421 2.331967 15 1 0 -1.816760 -0.341123 1.805118 16 1 0 -1.024430 0.123726 -0.273958 17 1 0 0.807282 0.223404 -0.428708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.325571 0.000000 3 C 2.480620 1.477549 0.000000 4 C 3.698410 2.494453 1.397752 0.000000 5 C 4.878514 3.775525 2.425478 1.388858 0.000000 6 C 5.131127 4.263894 2.786522 2.394056 1.385882 7 C 4.359309 3.781235 2.424039 2.779072 2.414140 8 C 2.987815 2.506111 1.397884 2.401583 2.778953 9 H 2.721122 2.723751 2.152611 3.386820 3.861062 10 H 5.028341 4.650741 3.403497 3.860454 3.393141 11 Br 7.015045 6.180353 4.702996 4.165627 2.866762 12 H 5.811553 4.641311 3.404599 2.148078 1.081499 13 H 3.976052 2.696456 2.146855 1.081007 2.139387 14 O 2.359567 1.361882 2.365092 2.765328 4.139348 15 H 2.437311 1.917510 3.189394 3.656167 5.042765 16 H 1.085745 2.090306 3.457518 4.553545 5.817777 17 H 1.078898 2.104629 2.752786 4.064747 5.046666 6 7 8 9 10 6 C 0.000000 7 C 1.388505 0.000000 8 C 2.393940 1.386143 0.000000 9 H 3.370938 2.132752 1.082362 0.000000 10 H 2.148546 1.081455 2.146158 2.457801 0.000000 11 Br 1.916477 2.866388 4.163187 4.998751 2.969893 12 H 2.146800 3.394016 3.860450 4.942523 4.285928 13 H 3.372804 3.860066 3.382948 4.283638 4.941423 14 O 4.952411 4.760518 3.628212 3.982514 5.716512 15 H 5.854641 5.597831 4.389286 4.598005 6.520123 16 H 6.175142 5.442539 4.069103 3.757996 6.106905 17 H 5.038424 4.076522 2.781399 2.259720 4.569400 11 12 13 14 15 11 Br 0.000000 12 H 2.972646 0.000000 13 H 5.005991 2.467147 0.000000 14 O 6.824102 4.781709 2.447353 0.000000 15 H 7.738039 5.658401 3.251056 0.963628 0.000000 16 H 8.071218 6.690646 4.635397 2.616148 2.272978 17 H 6.828986 6.046101 4.548973 3.340706 3.492029 16 17 16 H 0.000000 17 H 1.840938 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.997448 1.102242 0.310511 2 6 0 3.257749 0.042366 0.016150 3 6 0 1.780385 0.035576 -0.006243 4 6 0 1.077696 -1.162300 0.151972 5 6 0 -0.310999 -1.181380 0.161312 6 6 0 -1.005977 0.007092 0.002541 7 6 0 -0.333930 1.209765 -0.170304 8 6 0 1.052172 1.216263 -0.178761 9 1 0 1.571940 2.152491 -0.336322 10 1 0 -0.885611 2.129385 -0.309917 11 35 0 -2.922385 -0.008769 0.006483 12 1 0 -0.843029 -2.113902 0.291645 13 1 0 1.623899 -2.087395 0.272134 14 8 0 3.795457 -1.151429 -0.358612 15 1 0 4.724682 -1.186483 -0.105845 16 1 0 5.075903 1.004037 0.388817 17 1 0 3.564764 2.002474 0.718419 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7648385 0.3692782 0.3388073 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.9410642348 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 on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.86D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001324 0.000417 -0.000916 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52737429 A.U. after 12 cycles NFock= 12 Conv=0.10D-07 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004411839 -0.011966533 -0.015802773 2 6 0.007688857 0.007550905 0.007372802 3 6 -0.001406017 -0.000112098 0.001734864 4 6 -0.000389709 0.000336968 -0.000034672 5 6 0.000273836 -0.000445862 0.000611563 6 6 0.000277120 0.000023002 0.000058402 7 6 0.000851223 0.000277639 0.000138292 8 6 0.000256487 -0.000211072 -0.000812751 9 1 0.000005068 0.000330245 0.000260197 10 1 0.000077294 0.000041765 -0.000068781 11 35 0.000215807 -0.000033783 0.000137789 12 1 0.000009063 0.000020185 0.000142968 13 1 -0.000381378 -0.000072633 0.000045356 14 8 -0.003655038 -0.005658974 0.007179851 15 1 -0.000469617 0.001783226 -0.001122300 16 1 0.000454874 0.005186549 -0.000523972 17 1 0.000603970 0.002950471 0.000683167 ------------------------------------------------------------------- Cartesian Forces: Max 0.015802773 RMS 0.003781821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015183068 RMS 0.002286129 Search for a local minimum. Step number 5 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.22D-03 DEPred=-3.44D-03 R= 3.54D-01 Trust test= 3.54D-01 RLast= 4.17D-01 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00359 0.01115 0.01281 0.01472 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01769 0.01795 0.03185 0.14775 Eigenvalues --- 0.15650 0.15998 0.15999 0.16000 0.16001 Eigenvalues --- 0.16312 0.17788 0.21997 0.22685 0.23775 Eigenvalues --- 0.24179 0.24838 0.24999 0.25661 0.29578 Eigenvalues --- 0.34622 0.34773 0.34809 0.34812 0.34813 Eigenvalues --- 0.34903 0.38240 0.38524 0.39639 0.41393 Eigenvalues --- 0.41761 0.41788 0.41930 0.47011 0.64216 RFO step: Lambda=-3.05212062D-03 EMin= 2.35441513D-03 Quartic linear search produced a step of -0.36821. Iteration 1 RMS(Cart)= 0.06147865 RMS(Int)= 0.02956822 Iteration 2 RMS(Cart)= 0.03175009 RMS(Int)= 0.00598101 Iteration 3 RMS(Cart)= 0.00259439 RMS(Int)= 0.00539516 Iteration 4 RMS(Cart)= 0.00001305 RMS(Int)= 0.00539515 Iteration 5 RMS(Cart)= 0.00000024 RMS(Int)= 0.00539515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50497 0.01518 0.03458 -0.04393 -0.00935 2.49562 R2 2.05176 -0.00065 0.00222 -0.01007 -0.00785 2.04391 R3 2.03882 0.00008 0.00133 -0.00560 -0.00427 2.03455 R4 2.79216 0.00094 0.00203 -0.00357 -0.00154 2.79062 R5 2.57358 0.00731 -0.00308 0.03168 0.02861 2.60219 R6 2.64137 0.00041 -0.00097 0.00489 0.00392 2.64529 R7 2.64162 0.00109 -0.00057 0.00334 0.00276 2.64438 R8 2.62456 0.00090 -0.00039 0.00335 0.00296 2.62752 R9 2.04281 0.00036 0.00001 0.00039 0.00040 2.04321 R10 2.61894 0.00058 -0.00100 0.00470 0.00370 2.62263 R11 2.04374 0.00012 -0.00008 0.00030 0.00022 2.04396 R12 2.62389 0.00052 -0.00031 0.00191 0.00161 2.62550 R13 3.62162 0.00026 -0.00047 0.00409 0.00362 3.62523 R14 2.61943 0.00109 -0.00101 0.00629 0.00528 2.62471 R15 2.04365 0.00011 -0.00009 0.00025 0.00016 2.04382 R16 2.04537 -0.00006 -0.00043 0.00227 0.00184 2.04721 R17 1.82099 0.00056 0.00114 0.00418 0.00532 1.82632 A1 2.09206 0.00323 -0.00030 0.06018 0.03305 2.12510 A2 2.12624 -0.00121 0.01625 -0.01657 -0.02716 2.09908 A3 2.03370 -0.00037 -0.00453 0.04069 0.00882 2.04252 A4 2.17122 0.00307 0.00052 0.01154 0.01318 2.18440 A5 2.14321 0.00108 0.00557 -0.01535 -0.00868 2.13453 A6 1.96772 -0.00409 -0.00724 0.00088 -0.00523 1.96249 A7 2.10005 -0.00084 -0.00279 0.00948 0.00669 2.10673 A8 2.11632 0.00116 0.00312 -0.00767 -0.00455 2.11176 A9 2.06681 -0.00032 -0.00034 -0.00179 -0.00213 2.06468 A10 2.11204 0.00030 0.00060 0.00030 0.00090 2.11294 A11 2.08514 -0.00030 -0.00037 -0.00052 -0.00089 2.08426 A12 2.08600 0.00000 -0.00024 0.00022 -0.00002 2.08598 A13 2.08158 -0.00002 -0.00034 -0.00016 -0.00050 2.08107 A14 2.09964 0.00004 0.00038 -0.00104 -0.00066 2.09898 A15 2.10197 -0.00001 -0.00004 0.00120 0.00116 2.10313 A16 2.11102 -0.00000 -0.00023 0.00172 0.00149 2.11251 A17 2.08762 -0.00004 0.00016 -0.00092 -0.00076 2.08686 A18 2.08451 0.00005 0.00008 -0.00084 -0.00077 2.08374 A19 2.08153 -0.00001 0.00044 -0.00283 -0.00239 2.07913 A20 2.10100 0.00003 -0.00032 0.00213 0.00180 2.10281 A21 2.10057 -0.00002 -0.00009 0.00056 0.00046 2.10103 A22 2.11322 0.00006 -0.00012 0.00260 0.00246 2.11567 A23 2.09254 0.00008 0.00129 -0.00417 -0.00291 2.08963 A24 2.07733 -0.00014 -0.00113 0.00132 0.00016 2.07749 A25 1.91818 -0.00131 0.00271 -0.02768 -0.02497 1.89321 D1 3.04954 0.00368 0.03937 0.34766 0.38505 -2.84859 D2 -0.14463 0.00510 0.09788 0.27345 0.36882 0.22419 D3 0.18293 -0.00340 -0.06943 -0.02286 -0.08979 0.09314 D4 -3.01125 -0.00198 -0.01092 -0.09707 -0.10602 -3.11726 D5 -2.73935 0.00051 0.04434 -0.12115 -0.07659 -2.81594 D6 0.39737 0.00051 0.04305 -0.11839 -0.07512 0.32225 D7 0.45017 -0.00090 -0.00834 -0.05304 -0.06159 0.38857 D8 -2.69630 -0.00089 -0.00963 -0.05028 -0.06012 -2.75642 D9 0.31430 -0.00240 -0.01160 -0.07702 -0.08871 0.22560 D10 -2.87433 -0.00095 0.04042 -0.14303 -0.10253 -2.97686 D11 3.11781 -0.00008 -0.00170 -0.00216 -0.00386 3.11394 D12 -0.02024 -0.00005 -0.00145 -0.00146 -0.00290 -0.02314 D13 -0.01905 -0.00009 -0.00047 -0.00483 -0.00529 -0.02434 D14 3.12610 -0.00006 -0.00021 -0.00412 -0.00433 3.12177 D15 -3.11701 0.00006 -0.00118 0.00922 0.00805 -3.10897 D16 0.04022 0.00022 -0.00510 0.02791 0.02281 0.06303 D17 0.01979 0.00006 -0.00246 0.01196 0.00951 0.02930 D18 -3.10616 0.00022 -0.00637 0.03066 0.02427 -3.08189 D19 0.00713 0.00005 0.00268 -0.00467 -0.00198 0.00515 D20 -3.13390 0.00000 0.00037 0.00027 0.00064 -3.13326 D21 -3.13801 0.00002 0.00243 -0.00538 -0.00295 -3.14096 D22 0.00414 -0.00003 0.00011 -0.00044 -0.00032 0.00382 D23 0.00458 0.00003 -0.00204 0.00744 0.00539 0.00997 D24 3.13712 -0.00001 -0.00133 0.00248 0.00115 3.13827 D25 -3.13757 0.00008 0.00027 0.00249 0.00276 -3.13481 D26 -0.00503 0.00004 0.00099 -0.00247 -0.00148 -0.00652 D27 -0.00386 -0.00006 -0.00081 -0.00050 -0.00131 -0.00517 D28 3.12367 -0.00007 0.00254 -0.01227 -0.00974 3.11393 D29 -3.13642 -0.00002 -0.00152 0.00445 0.00293 -3.13349 D30 -0.00889 -0.00002 0.00183 -0.00733 -0.00550 -0.01439 D31 -0.00859 0.00001 0.00309 -0.00940 -0.00631 -0.01491 D32 3.11750 -0.00014 0.00698 -0.02798 -0.02101 3.09649 D33 -3.13613 0.00002 -0.00026 0.00236 0.00210 -3.13403 D34 -0.01004 -0.00014 0.00363 -0.01622 -0.01260 -0.02263 Item Value Threshold Converged? Maximum Force 0.015183 0.000450 NO RMS Force 0.002286 0.000300 NO Maximum Displacement 0.529484 0.001800 NO RMS Displacement 0.083740 0.001200 NO Predicted change in Energy=-2.859785D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.066911 0.177545 0.209359 2 6 0 0.047760 -0.033978 1.507879 3 6 0 1.314329 0.000287 2.266408 4 6 0 1.409204 -0.601324 3.526795 5 6 0 2.606827 -0.601866 4.233180 6 6 0 3.721587 0.010573 3.677910 7 6 0 3.654124 0.631491 2.436855 8 6 0 2.450012 0.629634 1.744569 9 1 0 2.387766 1.150416 0.796663 10 1 0 4.521658 1.128140 2.023990 11 35 0 5.377378 0.020223 4.646666 12 1 0 2.667558 -1.077294 5.202804 13 1 0 0.537738 -1.076626 3.955366 14 8 0 -1.045774 -0.237590 2.319611 15 1 0 -1.816884 -0.398919 1.759809 16 1 0 -1.020274 0.403917 -0.248564 17 1 0 0.811712 0.310691 -0.398461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.320623 0.000000 3 C 2.484089 1.476732 0.000000 4 C 3.713615 2.500286 1.399826 0.000000 5 C 4.893618 3.781347 2.429265 1.390425 0.000000 6 C 5.139206 4.267085 2.790579 2.396741 1.387839 7 C 4.360494 3.783081 2.429426 2.783427 2.417599 8 C 2.982643 2.503440 1.399346 2.403096 2.781073 9 H 2.704967 2.717397 2.152956 3.388186 3.863694 10 H 5.025085 4.651091 3.408486 3.864820 3.397060 11 Br 7.025292 6.185446 4.708969 4.169752 2.869480 12 H 5.829789 4.648045 3.408054 2.149188 1.081615 13 H 3.996388 2.705067 2.148351 1.081221 2.140959 14 O 2.362979 1.377020 2.372656 2.759803 4.139557 15 H 2.408030 1.916650 3.196952 3.683863 5.072274 16 H 1.081591 2.101795 3.455195 4.600675 5.852648 17 H 1.076639 2.082439 2.729561 4.073868 5.050475 6 7 8 9 10 6 C 0.000000 7 C 1.389354 0.000000 8 C 2.395401 1.388939 0.000000 9 H 3.373411 2.136160 1.083335 0.000000 10 H 2.150469 1.081542 2.149023 2.461772 0.000000 11 Br 1.918392 2.868190 4.166896 5.003763 2.972905 12 H 2.149357 3.397607 3.862683 4.945205 4.290277 13 H 3.375778 3.864635 3.384633 4.284826 4.945990 14 O 4.963294 4.781013 3.647364 4.004388 5.740113 15 H 5.875495 5.608214 4.389140 4.583358 6.525244 16 H 6.169048 5.395671 4.008293 3.642046 6.033408 17 H 5.017393 4.027560 2.716308 2.148815 4.505573 11 12 13 14 15 11 Br 0.000000 12 H 2.976064 0.000000 13 H 5.010298 2.468245 0.000000 14 O 6.836558 4.775640 2.426353 0.000000 15 H 7.763184 5.694262 3.289985 0.966445 0.000000 16 H 8.064766 6.746222 4.721487 2.647207 2.304929 17 H 6.810505 6.061752 4.577720 3.337481 3.474362 16 17 16 H 0.000000 17 H 1.840471 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.005174 1.106491 0.283207 2 6 0 3.259477 0.044182 0.039321 3 6 0 1.783169 0.030933 0.006499 4 6 0 1.076252 -1.171233 0.127237 5 6 0 -0.314059 -1.188779 0.130055 6 6 0 -1.007306 0.006966 0.004766 7 6 0 -0.333919 1.214205 -0.134626 8 6 0 1.055000 1.216680 -0.141632 9 1 0 1.578306 2.153126 -0.292740 10 1 0 -0.883162 2.137805 -0.257207 11 35 0 -2.925647 -0.006779 0.001983 12 1 0 -0.847188 -2.124357 0.231830 13 1 0 1.620926 -2.100216 0.223974 14 8 0 3.803675 -1.175966 -0.294250 15 1 0 4.752296 -1.148408 -0.111564 16 1 0 5.058346 1.131201 0.038145 17 1 0 3.545989 2.039177 0.563206 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7561121 0.3688006 0.3375342 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1883043316 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001152 0.000055 -0.000034 Ang= 0.13 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52689645 A.U. after 13 cycles NFock= 13 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000634978 0.010001440 -0.015725280 2 6 -0.001954740 0.002890975 0.018747560 3 6 0.000950905 -0.005193987 0.000895285 4 6 0.000503275 0.000102591 -0.000697952 5 6 -0.000160902 0.000588067 -0.000811387 6 6 -0.000170131 -0.000226533 0.000212118 7 6 -0.001793586 0.000254815 0.000242127 8 6 0.000974340 0.000444153 0.000344844 9 1 0.000849438 -0.000703959 0.000708053 10 1 0.000006313 -0.000160803 -0.000045489 11 35 -0.000448323 -0.000106624 -0.000273847 12 1 0.000100747 0.000200950 0.000053441 13 1 -0.000114979 -0.000306188 -0.000187017 14 8 0.000868836 -0.001378501 -0.000989028 15 1 0.001297657 0.000912125 0.001676674 16 1 -0.002187753 -0.006723627 -0.001737830 17 1 0.000643924 -0.000594894 -0.002412273 ------------------------------------------------------------------- Cartesian Forces: Max 0.018747560 RMS 0.004003313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020051321 RMS 0.002771563 Search for a local minimum. Step number 6 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 DE= 4.78D-04 DEPred=-2.86D-03 R=-1.67D-01 Trust test=-1.67D-01 RLast= 5.89D-01 DXMaxT set to 4.24D-01 ITU= -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00690 0.01126 0.01280 0.01757 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01767 0.01774 0.02678 0.03379 0.14569 Eigenvalues --- 0.15635 0.15994 0.15999 0.16000 0.16000 Eigenvalues --- 0.16314 0.17792 0.21998 0.22567 0.23586 Eigenvalues --- 0.24083 0.24863 0.24998 0.25622 0.29397 Eigenvalues --- 0.34520 0.34772 0.34808 0.34813 0.34813 Eigenvalues --- 0.34886 0.35163 0.38250 0.38536 0.39766 Eigenvalues --- 0.41770 0.41786 0.41791 0.46873 0.60441 RFO step: Lambda=-2.78806507D-03 EMin= 2.36026478D-03 Quartic linear search produced a step of -0.55081. Iteration 1 RMS(Cart)= 0.06310191 RMS(Int)= 0.01823503 Iteration 2 RMS(Cart)= 0.02305329 RMS(Int)= 0.00317387 Iteration 3 RMS(Cart)= 0.00100492 RMS(Int)= 0.00301710 Iteration 4 RMS(Cart)= 0.00000083 RMS(Int)= 0.00301710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49562 0.02005 0.00515 0.05906 0.06421 2.55983 R2 2.04391 0.00126 0.00432 -0.00375 0.00057 2.04448 R3 2.03455 0.00181 0.00235 -0.00029 0.00206 2.03661 R4 2.79062 0.00071 0.00085 0.00158 0.00243 2.79305 R5 2.60219 -0.00125 -0.01576 0.02308 0.00733 2.60952 R6 2.64529 -0.00102 -0.00216 0.00159 -0.00056 2.64473 R7 2.64438 0.00010 -0.00152 0.00298 0.00146 2.64584 R8 2.62752 -0.00097 -0.00163 0.00172 0.00009 2.62761 R9 2.04321 0.00015 -0.00022 0.00085 0.00062 2.04383 R10 2.62263 -0.00124 -0.00204 0.00114 -0.00090 2.62174 R11 2.04396 -0.00003 -0.00012 0.00014 0.00002 2.04397 R12 2.62550 -0.00064 -0.00088 0.00062 -0.00026 2.62524 R13 3.62523 -0.00053 -0.00199 0.00207 0.00008 3.62531 R14 2.62471 -0.00147 -0.00291 0.00273 -0.00018 2.62453 R15 2.04382 -0.00005 -0.00009 0.00007 -0.00002 2.04380 R16 2.04721 -0.00101 -0.00101 -0.00032 -0.00133 2.04588 R17 1.82632 -0.00216 -0.00293 0.00154 -0.00139 1.82493 A1 2.12510 -0.00036 -0.01820 0.01577 0.01236 2.13746 A2 2.09908 0.00233 0.01496 -0.02109 0.00867 2.10775 A3 2.04252 -0.00076 -0.00486 -0.01669 -0.00672 2.03581 A4 2.18440 0.00399 -0.00726 0.02588 0.01544 2.19984 A5 2.13453 0.00090 0.00478 0.00355 0.00517 2.13970 A6 1.96249 -0.00474 0.00288 -0.02167 -0.02188 1.94060 A7 2.10673 -0.00253 -0.00368 -0.00275 -0.00644 2.10029 A8 2.11176 0.00276 0.00251 0.00585 0.00836 2.12012 A9 2.06468 -0.00023 0.00117 -0.00308 -0.00191 2.06277 A10 2.11294 0.00029 -0.00050 0.00240 0.00191 2.11485 A11 2.08426 -0.00028 0.00049 -0.00239 -0.00190 2.08236 A12 2.08598 -0.00000 0.00001 -0.00001 -0.00001 2.08597 A13 2.08107 -0.00003 0.00028 -0.00094 -0.00066 2.08042 A14 2.09898 0.00017 0.00036 0.00046 0.00082 2.09980 A15 2.10313 -0.00014 -0.00064 0.00048 -0.00016 2.10297 A16 2.11251 -0.00012 -0.00082 0.00071 -0.00011 2.11240 A17 2.08686 -0.00002 0.00042 -0.00053 -0.00011 2.08675 A18 2.08374 0.00014 0.00042 -0.00020 0.00023 2.08397 A19 2.07913 0.00041 0.00132 -0.00081 0.00051 2.07964 A20 2.10281 -0.00021 -0.00099 0.00080 -0.00018 2.10262 A21 2.10103 -0.00019 -0.00025 0.00000 -0.00024 2.10078 A22 2.11567 -0.00031 -0.00135 0.00162 0.00028 2.11596 A23 2.08963 0.00087 0.00160 0.00102 0.00264 2.09227 A24 2.07749 -0.00056 -0.00009 -0.00289 -0.00296 2.07453 A25 1.89321 0.00098 0.01375 -0.02018 -0.00642 1.88678 D1 -2.84859 -0.00765 -0.21209 -0.15639 -0.36864 3.06596 D2 0.22419 -0.00494 -0.20315 -0.00637 -0.20848 0.01572 D3 0.09314 -0.00041 0.04946 -0.29032 -0.24190 -0.14876 D4 -3.11726 0.00230 0.05840 -0.14029 -0.08174 3.08419 D5 -2.81594 0.00134 0.04219 0.03810 0.07995 -2.73600 D6 0.32225 0.00158 0.04138 0.04538 0.08642 0.40867 D7 0.38857 -0.00130 0.03392 -0.09975 -0.06550 0.32308 D8 -2.75642 -0.00106 0.03311 -0.09248 -0.05902 -2.81544 D9 0.22560 -0.00188 0.04886 -0.15660 -0.10681 0.11878 D10 -2.97686 0.00081 0.05647 -0.02231 0.03324 -2.94362 D11 3.11394 0.00045 0.00213 0.00370 0.00580 3.11975 D12 -0.02314 0.00037 0.00160 0.00438 0.00596 -0.01718 D13 -0.02434 0.00021 0.00291 -0.00340 -0.00048 -0.02482 D14 3.12177 0.00012 0.00238 -0.00272 -0.00033 3.12144 D15 -3.10897 -0.00045 -0.00443 -0.00364 -0.00810 -3.11707 D16 0.06303 -0.00046 -0.01257 0.00606 -0.00652 0.05651 D17 0.02930 -0.00022 -0.00524 0.00347 -0.00177 0.02753 D18 -3.08189 -0.00023 -0.01337 0.01317 -0.00018 -3.08207 D19 0.00515 -0.00012 0.00109 -0.00005 0.00103 0.00618 D20 -3.13326 -0.00012 -0.00035 -0.00096 -0.00132 -3.13458 D21 -3.14096 -0.00003 0.00162 -0.00073 0.00088 -3.14009 D22 0.00382 -0.00003 0.00018 -0.00165 -0.00148 0.00234 D23 0.00997 0.00003 -0.00297 0.00365 0.00068 0.01065 D24 3.13827 0.00012 -0.00063 0.00167 0.00104 3.13931 D25 -3.13481 0.00003 -0.00152 0.00457 0.00304 -3.13177 D26 -0.00652 0.00012 0.00082 0.00259 0.00340 -0.00312 D27 -0.00517 -0.00003 0.00072 -0.00359 -0.00286 -0.00803 D28 3.11393 0.00015 0.00536 -0.00380 0.00157 3.11550 D29 -3.13349 -0.00012 -0.00161 -0.00161 -0.00321 -3.13671 D30 -0.01439 0.00006 0.00303 -0.00182 0.00122 -0.01318 D31 -0.01491 0.00013 0.00348 -0.00008 0.00339 -0.01151 D32 3.09649 0.00016 0.01157 -0.00965 0.00192 3.09841 D33 -3.13403 -0.00005 -0.00116 0.00012 -0.00103 -3.13506 D34 -0.02263 -0.00002 0.00694 -0.00945 -0.00251 -0.02514 Item Value Threshold Converged? Maximum Force 0.020051 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.548690 0.001800 NO RMS Displacement 0.082374 0.001200 NO Predicted change in Energy=-2.731465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091879 0.189646 0.180860 2 6 0 0.045604 0.045076 1.520690 3 6 0 1.320207 0.043775 2.268966 4 6 0 1.404010 -0.575089 3.521430 5 6 0 2.600624 -0.609070 4.228802 6 6 0 3.727035 -0.011159 3.682466 7 6 0 3.672051 0.628423 2.450462 8 6 0 2.469488 0.657488 1.756286 9 1 0 2.421700 1.191812 0.815911 10 1 0 4.549754 1.112371 2.044089 11 35 0 5.382509 -0.048600 4.651172 12 1 0 2.651172 -1.096843 5.192873 13 1 0 0.522369 -1.038360 3.943140 14 8 0 -1.021963 -0.228237 2.352843 15 1 0 -1.797343 -0.394146 1.801611 16 1 0 -1.049790 0.113563 -0.316244 17 1 0 0.752261 0.454669 -0.434519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354602 0.000000 3 C 2.524966 1.478017 0.000000 4 C 3.739239 2.496564 1.399529 0.000000 5 C 4.926800 3.780199 2.430356 1.390473 0.000000 6 C 5.185139 4.269587 2.791741 2.395912 1.387365 7 C 4.417102 3.788917 2.430210 2.781981 2.416989 8 C 3.043262 2.511128 1.400117 2.402128 2.781133 9 H 2.779516 2.730852 2.154680 3.387840 3.863032 10 H 5.086040 4.658372 3.409170 3.863387 3.396386 11 Br 7.071731 6.187992 4.710173 4.169168 2.869043 12 H 5.856591 4.645201 3.409062 2.149735 1.081623 13 H 4.005003 2.696183 2.147189 1.081550 2.141270 14 O 2.399415 1.380897 2.359404 2.715004 4.097243 15 H 2.424099 1.915277 3.182659 3.638568 5.027879 16 H 1.081894 2.139838 3.507858 4.606855 5.874110 17 H 1.077729 2.118955 2.792889 4.139409 5.127821 6 7 8 9 10 6 C 0.000000 7 C 1.389216 0.000000 8 C 2.395554 1.388843 0.000000 9 H 3.371672 2.133669 1.082632 0.000000 10 H 2.150225 1.081530 2.148780 2.458321 0.000000 11 Br 1.918434 2.868301 4.167087 5.001424 2.972914 12 H 2.148841 3.396991 3.862746 4.944531 4.289531 13 H 3.375348 3.863515 3.383711 4.284937 4.944883 14 O 4.936396 4.772543 3.651111 4.029580 5.739041 15 H 5.848337 5.601868 4.394751 4.613805 6.527942 16 H 6.230834 5.496865 4.120261 3.807314 6.158220 17 H 5.100573 4.108343 2.790991 2.212235 4.582250 11 12 13 14 15 11 Br 0.000000 12 H 2.975307 0.000000 13 H 5.010179 2.469222 0.000000 14 O 6.806750 4.723576 2.360150 0.000000 15 H 7.732379 5.637706 3.222146 0.965710 0.000000 16 H 8.128714 6.746301 4.684118 2.691027 2.302589 17 H 6.896139 6.138452 4.630970 3.373961 3.495889 16 17 16 H 0.000000 17 H 1.837860 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.050083 1.105102 0.311897 2 6 0 3.260719 0.052726 -0.011145 3 6 0 1.782776 0.045965 -0.024262 4 6 0 1.080194 -1.157444 0.105606 5 6 0 -0.309988 -1.181127 0.121387 6 6 0 -1.008654 0.011168 -0.001403 7 6 0 -0.341110 1.220178 -0.151747 8 6 0 1.047599 1.228715 -0.168989 9 1 0 1.562496 2.167874 -0.326954 10 1 0 -0.895043 2.141418 -0.270836 11 35 0 -2.926901 -0.009839 0.015279 12 1 0 -0.838782 -2.118525 0.228954 13 1 0 1.630024 -2.084058 0.199543 14 8 0 3.767945 -1.204193 -0.275257 15 1 0 4.713810 -1.193052 -0.080803 16 1 0 5.127672 1.027032 0.368488 17 1 0 3.628073 2.085524 0.460823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7228524 0.3683499 0.3369529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.1894178544 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 on. 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 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999997 0.002099 -0.000360 0.000833 Ang= 0.26 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000823 -0.000367 0.000878 Ang= 0.14 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) = -2958.52781382 A.U. after 12 cycles NFock= 12 Conv=0.89D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003429142 0.003360090 0.018543397 2 6 -0.005346595 -0.005146787 -0.011464907 3 6 0.000958903 0.004935424 -0.000868544 4 6 -0.000658773 -0.000345360 0.000004855 5 6 0.000290969 0.000407428 -0.001596643 6 6 -0.000018036 -0.000219565 0.000620136 7 6 -0.001882956 0.000117150 -0.000371254 8 6 0.000534881 0.000266228 0.000756717 9 1 0.000538310 -0.000643459 -0.000231661 10 1 -0.000016594 -0.000104546 -0.000043621 11 35 -0.000373410 -0.000032695 -0.000253740 12 1 -0.000037193 0.000065173 -0.000060312 13 1 0.000505707 0.000113128 -0.000054117 14 8 0.002420705 -0.001187824 -0.007865383 15 1 -0.000376403 0.001133884 0.001889054 16 1 -0.001771428 0.000983233 0.001815141 17 1 0.001802770 -0.003701503 -0.000819119 ------------------------------------------------------------------- Cartesian Forces: Max 0.018543397 RMS 0.003673648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019609289 RMS 0.002590598 Search for a local minimum. Step number 7 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 DE= -4.40D-04 DEPred=-2.73D-03 R= 1.61D-01 Trust test= 1.61D-01 RLast= 5.06D-01 DXMaxT set to 4.24D-01 ITU= 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.01056 0.01272 0.01543 0.01734 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01774 0.01784 0.02596 0.02725 0.14925 Eigenvalues --- 0.15722 0.15997 0.15999 0.16000 0.16120 Eigenvalues --- 0.16329 0.17799 0.21993 0.22348 0.23178 Eigenvalues --- 0.24026 0.24990 0.24996 0.25559 0.29576 Eigenvalues --- 0.34699 0.34774 0.34809 0.34813 0.34824 Eigenvalues --- 0.34982 0.38241 0.38491 0.39552 0.41773 Eigenvalues --- 0.41781 0.41830 0.46896 0.48635 0.61173 RFO step: Lambda=-7.71214194D-04 EMin= 2.46633489D-03 Quartic linear search produced a step of -0.45468. Iteration 1 RMS(Cart)= 0.04033515 RMS(Int)= 0.00284850 Iteration 2 RMS(Cart)= 0.00263239 RMS(Int)= 0.00128273 Iteration 3 RMS(Cart)= 0.00001426 RMS(Int)= 0.00128268 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55983 -0.01961 -0.02494 -0.01057 -0.03552 2.52431 R2 2.04448 0.00067 0.00331 -0.00082 0.00249 2.04697 R3 2.03661 0.00097 0.00100 0.00088 0.00188 2.03850 R4 2.79305 -0.00120 -0.00040 -0.00034 -0.00075 2.79230 R5 2.60952 -0.00517 -0.01634 0.00417 -0.01217 2.59735 R6 2.64473 -0.00081 -0.00153 0.00020 -0.00132 2.64340 R7 2.64584 -0.00047 -0.00192 0.00122 -0.00070 2.64514 R8 2.62761 -0.00079 -0.00139 0.00026 -0.00113 2.62648 R9 2.04383 -0.00048 -0.00047 -0.00001 -0.00048 2.04336 R10 2.62174 -0.00099 -0.00127 -0.00005 -0.00132 2.62042 R11 2.04397 -0.00008 -0.00011 0.00011 -0.00000 2.04397 R12 2.62524 -0.00040 -0.00061 0.00017 -0.00044 2.62480 R13 3.62531 -0.00045 -0.00168 -0.00016 -0.00184 3.62348 R14 2.62453 -0.00184 -0.00232 -0.00022 -0.00254 2.62199 R15 2.04380 -0.00004 -0.00006 0.00013 0.00007 2.04386 R16 2.04588 -0.00014 -0.00023 -0.00031 -0.00054 2.04534 R17 1.82493 -0.00097 -0.00179 -0.00138 -0.00317 1.82176 A1 2.13746 -0.00277 -0.02065 0.00086 -0.01338 2.12408 A2 2.10775 0.00113 0.00841 -0.00760 0.00721 2.11495 A3 2.03581 0.00176 -0.00096 0.00277 0.00821 2.04401 A4 2.19984 -0.00250 -0.01301 0.00417 -0.00809 2.19174 A5 2.13970 -0.00189 0.00160 -0.00465 -0.00232 2.13738 A6 1.94060 0.00449 0.01233 -0.00001 0.01305 1.95366 A7 2.10029 -0.00010 -0.00011 -0.00132 -0.00143 2.09886 A8 2.12012 -0.00030 -0.00173 0.00154 -0.00019 2.11993 A9 2.06277 0.00040 0.00184 -0.00021 0.00162 2.06439 A10 2.11485 -0.00062 -0.00128 -0.00031 -0.00159 2.11326 A11 2.08236 0.00051 0.00127 0.00007 0.00134 2.08370 A12 2.08597 0.00011 0.00001 0.00023 0.00025 2.08622 A13 2.08042 0.00042 0.00053 0.00066 0.00119 2.08160 A14 2.09980 -0.00023 -0.00007 -0.00031 -0.00039 2.09942 A15 2.10297 -0.00018 -0.00045 -0.00034 -0.00080 2.10217 A16 2.11240 -0.00025 -0.00063 -0.00036 -0.00098 2.11141 A17 2.08675 0.00013 0.00040 0.00009 0.00049 2.08723 A18 2.08397 0.00011 0.00025 0.00029 0.00054 2.08450 A19 2.07964 0.00019 0.00086 0.00020 0.00105 2.08069 A20 2.10262 -0.00008 -0.00074 0.00007 -0.00067 2.10195 A21 2.10078 -0.00011 -0.00010 -0.00020 -0.00030 2.10048 A22 2.11596 -0.00013 -0.00125 0.00010 -0.00115 2.11481 A23 2.09227 0.00043 0.00012 0.00112 0.00126 2.09352 A24 2.07453 -0.00029 0.00127 -0.00120 0.00009 2.07461 A25 1.88678 0.00289 0.01427 0.00203 0.01631 1.90309 D1 3.06596 0.00214 -0.00746 0.10173 0.09437 -3.12286 D2 0.01572 0.00044 -0.07291 0.10922 0.03612 0.05184 D3 -0.14876 0.00436 0.15081 0.03497 0.18598 0.03722 D4 3.08419 0.00266 0.08537 0.04247 0.12773 -3.07127 D5 -2.73600 -0.00062 -0.00152 -0.00600 -0.00758 -2.74357 D6 0.40867 -0.00087 -0.00514 -0.00786 -0.01306 0.39561 D7 0.32308 0.00067 0.05778 -0.01301 0.04483 0.36791 D8 -2.81544 0.00042 0.05417 -0.01487 0.03935 -2.77609 D9 0.11878 -0.00048 0.08890 -0.04033 0.04808 0.16686 D10 -2.94362 -0.00167 0.03150 -0.03408 -0.00209 -2.94570 D11 3.11975 -0.00017 -0.00088 0.00058 -0.00030 3.11945 D12 -0.01718 -0.00010 -0.00139 0.00137 -0.00001 -0.01719 D13 -0.02482 0.00007 0.00263 0.00239 0.00501 -0.01981 D14 3.12144 0.00014 0.00212 0.00318 0.00529 3.12673 D15 -3.11707 0.00006 0.00003 -0.00140 -0.00137 -3.11844 D16 0.05651 -0.00024 -0.00741 -0.00221 -0.00963 0.04689 D17 0.02753 -0.00017 -0.00352 -0.00322 -0.00674 0.02079 D18 -3.08207 -0.00048 -0.01095 -0.00404 -0.01500 -3.09707 D19 0.00618 0.00008 0.00043 -0.00067 -0.00024 0.00594 D20 -3.13458 0.00002 0.00031 -0.00124 -0.00093 -3.13551 D21 -3.14009 0.00001 0.00094 -0.00146 -0.00052 -3.14060 D22 0.00234 -0.00005 0.00082 -0.00203 -0.00121 0.00113 D23 0.01065 -0.00012 -0.00276 -0.00029 -0.00305 0.00760 D24 3.13931 0.00003 -0.00100 0.00218 0.00118 3.14049 D25 -3.13177 -0.00006 -0.00264 0.00028 -0.00236 -3.13413 D26 -0.00312 0.00009 -0.00087 0.00274 0.00187 -0.00124 D27 -0.00803 0.00002 0.00189 -0.00052 0.00137 -0.00666 D28 3.11550 0.00024 0.00371 0.00329 0.00700 3.12250 D29 -3.13671 -0.00014 0.00013 -0.00298 -0.00285 -3.13956 D30 -0.01318 0.00009 0.00195 0.00082 0.00277 -0.01040 D31 -0.01151 0.00014 0.00133 0.00233 0.00366 -0.00786 D32 3.09841 0.00046 0.00868 0.00317 0.01185 3.11025 D33 -3.13506 -0.00008 -0.00048 -0.00148 -0.00196 -3.13703 D34 -0.02514 0.00023 0.00687 -0.00064 0.00623 -0.01892 Item Value Threshold Converged? Maximum Force 0.019609 0.000450 NO RMS Force 0.002591 0.000300 NO Maximum Displacement 0.263353 0.001800 NO RMS Displacement 0.040258 0.001200 NO Predicted change in Energy=-1.165497D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081180 0.196106 0.199137 2 6 0 0.045372 0.033612 1.518970 3 6 0 1.319225 0.040070 2.267717 4 6 0 1.407674 -0.589749 3.513600 5 6 0 2.603959 -0.616685 4.220659 6 6 0 3.723952 -0.001857 3.681731 7 6 0 3.663130 0.645203 2.454177 8 6 0 2.462854 0.666205 1.758447 9 1 0 2.414123 1.197031 0.816471 10 1 0 4.537604 1.137031 2.050213 11 35 0 5.378641 -0.031841 4.650113 12 1 0 2.659278 -1.112227 5.180496 13 1 0 0.531435 -1.067030 3.930267 14 8 0 -1.031625 -0.201149 2.340004 15 1 0 -1.809663 -0.371984 1.797020 16 1 0 -1.050751 0.197274 -0.283850 17 1 0 0.783779 0.315309 -0.434334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.335806 0.000000 3 C 2.502899 1.477622 0.000000 4 C 3.717515 2.494594 1.398828 0.000000 5 C 4.903391 3.777351 2.428138 1.389876 0.000000 6 C 5.162042 4.267406 2.789966 2.395627 1.386666 7 C 4.393945 3.786401 2.427931 2.781109 2.415505 8 C 3.020687 2.510327 1.399746 2.402371 2.779966 9 H 2.758530 2.730940 2.154873 3.388219 3.861878 10 H 5.064088 4.656169 3.407139 3.862607 3.394900 11 Br 7.047893 6.184829 4.707424 4.167913 2.867985 12 H 5.834020 4.642438 3.407025 2.148962 1.081623 13 H 3.986496 2.694815 2.147174 1.081297 2.140675 14 O 2.375810 1.374457 2.364298 2.734688 4.114244 15 H 2.421489 1.919107 3.190812 3.653126 5.041226 16 H 1.083211 2.116230 3.485970 4.591719 5.857477 17 H 1.078725 2.107129 2.768309 4.098116 5.084351 6 7 8 9 10 6 C 0.000000 7 C 1.388983 0.000000 8 C 2.394932 1.387496 0.000000 9 H 3.370861 2.132280 1.082345 0.000000 10 H 2.149639 1.081567 2.147416 2.456602 0.000000 11 Br 1.917461 2.867664 4.165431 4.999531 2.972051 12 H 2.147732 3.395452 3.861583 4.943430 4.287884 13 H 3.374689 3.862395 3.383975 4.285582 4.943873 14 O 4.945246 4.771800 3.647176 4.018612 5.735069 15 H 5.857476 5.605175 4.397013 4.611253 6.529091 16 H 6.209933 5.469745 4.091001 3.770354 6.128679 17 H 5.068254 4.091820 2.784009 2.236061 4.575959 11 12 13 14 15 11 Br 0.000000 12 H 2.973798 0.000000 13 H 5.008512 2.468366 0.000000 14 O 6.815921 4.745653 2.392038 0.000000 15 H 7.741289 5.653964 3.242619 0.964033 0.000000 16 H 8.107624 6.733364 4.675528 2.654001 2.286924 17 H 6.861841 6.089472 4.585224 3.355499 3.489592 16 17 16 H 0.000000 17 H 1.844472 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.028437 1.098677 0.307421 2 6 0 3.259210 0.049917 0.002839 3 6 0 1.781716 0.043985 -0.015646 4 6 0 1.079915 -1.157975 0.123953 5 6 0 -0.309736 -1.180322 0.135200 6 6 0 -1.008006 0.009876 -0.001512 7 6 0 -0.339201 1.217163 -0.157825 8 6 0 1.048224 1.226308 -0.168589 9 1 0 1.563405 2.166034 -0.320156 10 1 0 -0.892732 2.138099 -0.281377 11 35 0 -2.925319 -0.010445 0.010911 12 1 0 -0.839352 -2.116454 0.249537 13 1 0 1.628713 -2.083676 0.229312 14 8 0 3.781459 -1.184944 -0.299659 15 1 0 4.725739 -1.183178 -0.105515 16 1 0 5.109664 1.037302 0.284475 17 1 0 3.595701 2.041225 0.604053 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7470523 0.3686886 0.3376225 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 686.9964574046 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000868 0.000143 -0.000451 Ang= -0.11 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52901230 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001058710 0.000558874 -0.001260085 2 6 -0.001136772 -0.001777072 0.001285728 3 6 0.000134480 0.000692944 0.000030584 4 6 -0.000120348 0.000068460 0.000005896 5 6 0.000045681 0.000114834 -0.000298269 6 6 0.000032095 -0.000091433 0.000171032 7 6 -0.000397055 -0.000125553 -0.000106037 8 6 -0.000229029 -0.000004582 0.000136948 9 1 0.000056378 -0.000052007 -0.000062925 10 1 -0.000028514 -0.000003330 -0.000001351 11 35 -0.000137745 0.000027161 -0.000065486 12 1 0.000003112 0.000006996 -0.000013206 13 1 0.000115206 0.000032952 -0.000037573 14 8 0.001128228 -0.000337055 -0.000032426 15 1 -0.000384195 0.000882640 -0.000067802 16 1 -0.000269008 -0.000254666 0.000419387 17 1 0.000128775 0.000260837 -0.000104415 ------------------------------------------------------------------- Cartesian Forces: Max 0.001777072 RMS 0.000501363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071778 RMS 0.000300831 Search for a local minimum. Step number 8 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -1.20D-03 DEPred=-1.17D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 7.1352D-01 7.9479D-01 Trust test= 1.03D+00 RLast= 2.65D-01 DXMaxT set to 7.14D-01 ITU= 1 0 -1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00246 0.01097 0.01276 0.01646 0.01745 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01766 Eigenvalues --- 0.01771 0.01797 0.02662 0.03060 0.14912 Eigenvalues --- 0.15611 0.15998 0.15999 0.16000 0.16052 Eigenvalues --- 0.16383 0.17795 0.21998 0.22549 0.23422 Eigenvalues --- 0.24056 0.24997 0.25045 0.25873 0.29738 Eigenvalues --- 0.34702 0.34781 0.34809 0.34813 0.34815 Eigenvalues --- 0.34960 0.38245 0.38538 0.39609 0.41777 Eigenvalues --- 0.41787 0.41832 0.46891 0.50753 0.60572 RFO step: Lambda=-1.78006165D-04 EMin= 2.46238656D-03 Quartic linear search produced a step of -0.01841. Iteration 1 RMS(Cart)= 0.01970534 RMS(Int)= 0.00043533 Iteration 2 RMS(Cart)= 0.00056408 RMS(Int)= 0.00008412 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00008412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52431 0.00092 0.00065 0.00591 0.00656 2.53087 R2 2.04697 0.00005 -0.00005 -0.00035 -0.00039 2.04658 R3 2.03850 0.00019 -0.00003 0.00112 0.00109 2.03958 R4 2.79230 -0.00057 0.00001 -0.00277 -0.00275 2.78955 R5 2.59735 -0.00074 0.00022 0.00185 0.00207 2.59942 R6 2.64340 -0.00024 0.00002 -0.00071 -0.00069 2.64272 R7 2.64514 -0.00047 0.00001 -0.00097 -0.00096 2.64418 R8 2.62648 -0.00020 0.00002 -0.00061 -0.00059 2.62590 R9 2.04336 -0.00012 0.00001 -0.00038 -0.00037 2.04299 R10 2.62042 -0.00025 0.00002 -0.00073 -0.00070 2.61972 R11 2.04397 -0.00001 0.00000 -0.00007 -0.00007 2.04390 R12 2.62480 -0.00005 0.00001 -0.00023 -0.00022 2.62458 R13 3.62348 -0.00015 0.00003 -0.00126 -0.00122 3.62226 R14 2.62199 -0.00038 0.00005 -0.00118 -0.00113 2.62085 R15 2.04386 -0.00002 -0.00000 -0.00011 -0.00011 2.04376 R16 2.04534 0.00003 0.00001 -0.00011 -0.00010 2.04523 R17 1.82176 0.00019 0.00006 0.00057 0.00063 1.82239 A1 2.12408 -0.00074 0.00025 -0.00284 -0.00258 2.12150 A2 2.11495 0.00040 -0.00013 -0.00078 -0.00089 2.11406 A3 2.04401 0.00034 -0.00015 0.00353 0.00339 2.04741 A4 2.19174 -0.00070 0.00015 -0.00008 -0.00035 2.19140 A5 2.13738 0.00080 0.00004 0.00290 0.00253 2.13990 A6 1.95366 -0.00009 -0.00024 -0.00136 -0.00202 1.95164 A7 2.09886 0.00015 0.00003 0.00008 0.00011 2.09897 A8 2.11993 -0.00036 0.00000 -0.00102 -0.00102 2.11891 A9 2.06439 0.00022 -0.00003 0.00094 0.00091 2.06530 A10 2.11326 -0.00013 0.00003 -0.00071 -0.00068 2.11258 A11 2.08370 0.00009 -0.00002 0.00049 0.00046 2.08416 A12 2.08622 0.00004 -0.00000 0.00022 0.00022 2.08643 A13 2.08160 0.00001 -0.00002 0.00025 0.00023 2.08183 A14 2.09942 -0.00000 0.00001 -0.00013 -0.00012 2.09930 A15 2.10217 -0.00001 0.00001 -0.00013 -0.00011 2.10206 A16 2.11141 -0.00007 0.00002 -0.00021 -0.00019 2.11122 A17 2.08723 0.00004 -0.00001 0.00006 0.00005 2.08728 A18 2.08450 0.00003 -0.00001 0.00015 0.00014 2.08465 A19 2.08069 0.00007 -0.00002 0.00031 0.00029 2.08098 A20 2.10195 -0.00002 0.00001 0.00009 0.00010 2.10205 A21 2.10048 -0.00005 0.00001 -0.00039 -0.00038 2.10010 A22 2.11481 -0.00010 0.00002 -0.00057 -0.00055 2.11427 A23 2.09352 0.00009 -0.00002 0.00111 0.00108 2.09460 A24 2.07461 0.00001 -0.00000 -0.00048 -0.00048 2.07413 A25 1.90309 0.00009 -0.00030 -0.00043 -0.00073 1.90237 D1 -3.12286 0.00014 -0.00174 0.02262 0.02091 -3.10195 D2 0.05184 -0.00046 -0.00066 -0.03723 -0.03792 0.01391 D3 0.03722 0.00010 -0.00342 0.02863 0.02524 0.06246 D4 -3.07127 -0.00051 -0.00235 -0.03122 -0.03360 -3.10486 D5 -2.74357 -0.00034 0.00014 -0.05396 -0.05378 -2.79735 D6 0.39561 -0.00034 0.00024 -0.05446 -0.05418 0.34143 D7 0.36791 0.00022 -0.00083 0.00054 -0.00032 0.36758 D8 -2.77609 0.00023 -0.00072 0.00004 -0.00072 -2.77681 D9 0.16686 -0.00056 -0.00088 -0.01915 -0.02003 0.14683 D10 -2.94570 -0.00107 0.00004 -0.07163 -0.07160 -3.01731 D11 3.11945 -0.00000 0.00001 -0.00012 -0.00012 3.11933 D12 -0.01719 0.00001 0.00000 0.00091 0.00091 -0.01628 D13 -0.01981 -0.00000 -0.00009 0.00036 0.00027 -0.01954 D14 3.12673 0.00001 -0.00010 0.00140 0.00130 3.12803 D15 -3.11844 0.00000 0.00003 -0.00034 -0.00031 -3.11875 D16 0.04689 -0.00004 0.00018 -0.00326 -0.00309 0.04380 D17 0.02079 0.00001 0.00012 -0.00083 -0.00070 0.02009 D18 -3.09707 -0.00004 0.00028 -0.00376 -0.00348 -3.10055 D19 0.00594 0.00001 0.00000 0.00055 0.00055 0.00650 D20 -3.13551 -0.00000 0.00002 -0.00059 -0.00057 -3.13608 D21 -3.14060 -0.00000 0.00001 -0.00049 -0.00048 -3.14108 D22 0.00113 -0.00001 0.00002 -0.00162 -0.00160 -0.00047 D23 0.00760 -0.00002 0.00006 -0.00105 -0.00099 0.00661 D24 3.14049 -0.00003 -0.00002 -0.00060 -0.00062 3.13987 D25 -3.13413 -0.00001 0.00004 0.00009 0.00014 -3.13400 D26 -0.00124 -0.00001 -0.00003 0.00054 0.00051 -0.00074 D27 -0.00666 0.00002 -0.00003 0.00059 0.00057 -0.00609 D28 3.12250 0.00001 -0.00013 0.00190 0.00177 3.12427 D29 -3.13956 0.00003 0.00005 0.00015 0.00020 -3.13936 D30 -0.01040 0.00002 -0.00005 0.00145 0.00140 -0.00900 D31 -0.00786 -0.00001 -0.00007 0.00037 0.00030 -0.00755 D32 3.11025 0.00003 -0.00022 0.00329 0.00307 3.11332 D33 -3.13703 -0.00001 0.00004 -0.00094 -0.00090 -3.13793 D34 -0.01892 0.00004 -0.00011 0.00198 0.00186 -0.01705 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.082115 0.001800 NO RMS Displacement 0.019669 0.001200 NO Predicted change in Energy=-9.078351D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079659 0.211253 0.198323 2 6 0 0.050216 0.002666 1.514869 3 6 0 1.321005 0.021481 2.265738 4 6 0 1.409537 -0.596899 3.516926 5 6 0 2.604518 -0.611735 4.225931 6 6 0 3.722092 0.004051 3.684039 7 6 0 3.660311 0.639409 2.450566 8 6 0 2.461926 0.648190 1.752512 9 1 0 2.413882 1.167813 0.804335 10 1 0 4.533259 1.130922 2.043085 11 35 0 5.374354 -0.008571 4.655661 12 1 0 2.660417 -1.098021 5.190413 13 1 0 0.535227 -1.075403 3.935730 14 8 0 -1.026735 -0.230690 2.338198 15 1 0 -1.816486 -0.346143 1.796931 16 1 0 -1.050645 0.218233 -0.281296 17 1 0 0.784590 0.358762 -0.431123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339280 0.000000 3 C 2.504412 1.476164 0.000000 4 C 3.726116 2.493083 1.398465 0.000000 5 C 4.909557 3.775156 2.427082 1.389565 0.000000 6 C 5.162021 4.264736 2.788745 2.395199 1.386294 7 C 4.386718 3.783352 2.426592 2.780569 2.414949 8 C 3.010993 2.507892 1.399238 2.402275 2.779487 9 H 2.738614 2.729348 2.155030 3.388372 3.861405 10 H 5.052519 4.652918 3.405732 3.862022 3.394364 11 Br 7.047159 6.181517 4.705558 4.166848 2.867135 12 H 5.843217 4.640505 3.406030 2.148578 1.081584 13 H 4.000223 2.694075 2.146969 1.081101 2.140367 14 O 2.381456 1.375555 2.362356 2.731104 4.110321 15 H 2.425450 1.919845 3.193552 3.664490 5.051323 16 H 1.083003 2.117681 3.485802 4.598198 5.862095 17 H 1.079300 2.110212 2.770299 4.109859 5.093344 6 7 8 9 10 6 C 0.000000 7 C 1.388867 0.000000 8 C 2.394520 1.386897 0.000000 9 H 3.370229 2.131401 1.082292 0.000000 10 H 2.149548 1.081510 2.146597 2.455121 0.000000 11 Br 1.916815 2.867101 4.164354 4.998098 2.971774 12 H 2.147296 3.394881 3.861064 4.942921 4.287353 13 H 3.374119 3.861663 3.383694 4.285673 4.943100 14 O 4.941432 4.768449 3.645027 4.018257 5.731894 15 H 5.861711 5.603022 4.392663 4.601448 6.523923 16 H 6.208766 5.462011 4.081592 3.752765 6.116840 17 H 5.068461 4.080768 2.768662 2.198980 4.557461 11 12 13 14 15 11 Br 0.000000 12 H 2.972930 0.000000 13 H 5.007353 2.468030 0.000000 14 O 6.811308 4.741571 2.388593 0.000000 15 H 7.745610 5.667778 3.261417 0.964368 0.000000 16 H 8.105899 6.741224 4.687408 2.657790 2.285620 17 H 6.861213 6.102673 4.603088 3.361174 3.496672 16 17 16 H 0.000000 17 H 1.846696 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.028431 1.108807 0.277328 2 6 0 3.256990 0.044808 0.019540 3 6 0 1.781014 0.040035 -0.003610 4 6 0 1.078010 -1.161900 0.126159 5 6 0 -0.311389 -1.182232 0.132913 6 6 0 -1.007558 0.009302 0.000976 7 6 0 -0.336577 1.216536 -0.145046 8 6 0 1.050286 1.224178 -0.150949 9 1 0 1.566557 2.164928 -0.291699 10 1 0 -0.888266 2.139198 -0.263357 11 35 0 -2.924281 -0.008680 0.006273 12 1 0 -0.842615 -2.118365 0.239110 13 1 0 1.625213 -2.088680 0.228278 14 8 0 3.777188 -1.190590 -0.289228 15 1 0 4.731791 -1.172068 -0.153600 16 1 0 5.109096 1.047267 0.241682 17 1 0 3.595314 2.059044 0.549993 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7438387 0.3691469 0.3377408 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1387559319 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000493 0.000003 0.000159 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 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52901888 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001274786 -0.001603207 0.002338077 2 6 -0.002811623 0.004205823 -0.000822777 3 6 0.000260201 -0.000865919 -0.000344256 4 6 0.000018853 -0.000084707 -0.000079372 5 6 0.000028896 0.000099031 0.000139754 6 6 0.000088555 -0.000079669 0.000168410 7 6 -0.000046863 0.000031449 -0.000112120 8 6 0.000143554 -0.000113385 -0.000020669 9 1 0.000093813 -0.000011781 0.000097566 10 1 0.000026038 0.000041962 0.000030873 11 35 0.000064205 0.000018422 0.000032002 12 1 0.000019827 -0.000028848 0.000012896 13 1 0.000019768 -0.000015764 0.000023244 14 8 0.001626520 -0.001611272 -0.001726912 15 1 -0.000115626 0.000399658 0.000127418 16 1 -0.000223976 -0.000097854 0.000148341 17 1 -0.000466927 -0.000283937 -0.000012474 ------------------------------------------------------------------- Cartesian Forces: Max 0.004205823 RMS 0.000947950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002797823 RMS 0.000484523 Search for a local minimum. Step number 9 out of a maximum of 86 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 4 6 5 7 8 9 DE= -6.59D-06 DEPred=-9.08D-05 R= 7.25D-02 Trust test= 7.25D-02 RLast= 1.23D-01 DXMaxT set to 3.57D-01 ITU= -1 1 0 -1 0 0 1 1 0 Eigenvalues --- 0.00230 0.00975 0.01272 0.01725 0.01762 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01782 0.02283 0.02795 0.03722 0.14503 Eigenvalues --- 0.15653 0.15997 0.16000 0.16000 0.16014 Eigenvalues --- 0.16397 0.17793 0.22003 0.22651 0.23603 Eigenvalues --- 0.24086 0.24998 0.25113 0.26032 0.30086 Eigenvalues --- 0.34716 0.34796 0.34809 0.34813 0.34841 Eigenvalues --- 0.34953 0.38244 0.38561 0.39673 0.41751 Eigenvalues --- 0.41783 0.41839 0.46223 0.47970 0.61462 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-1.69772796D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.00798 -0.00798 Iteration 1 RMS(Cart)= 0.01075126 RMS(Int)= 0.00018465 Iteration 2 RMS(Cart)= 0.00018766 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53087 -0.00280 0.00005 -0.00820 -0.00815 2.52272 R2 2.04658 0.00013 -0.00000 -0.00037 -0.00037 2.04621 R3 2.03958 -0.00041 0.00001 -0.00043 -0.00042 2.03916 R4 2.78955 0.00058 -0.00002 0.00072 0.00069 2.79024 R5 2.59942 -0.00193 0.00002 -0.00012 -0.00010 2.59932 R6 2.64272 0.00019 -0.00001 0.00065 0.00064 2.64336 R7 2.64418 0.00020 -0.00001 0.00062 0.00061 2.64479 R8 2.62590 0.00018 -0.00000 0.00080 0.00079 2.62669 R9 2.04299 -0.00000 -0.00000 -0.00008 -0.00009 2.04290 R10 2.61972 -0.00002 -0.00001 0.00029 0.00028 2.62000 R11 2.04390 0.00003 -0.00000 0.00020 0.00020 2.04409 R12 2.62458 0.00013 -0.00000 0.00073 0.00073 2.62531 R13 3.62226 0.00007 -0.00001 0.00011 0.00010 3.62236 R14 2.62085 0.00011 -0.00001 0.00039 0.00038 2.62123 R15 2.04376 0.00003 -0.00000 0.00020 0.00020 2.04395 R16 2.04523 -0.00010 -0.00000 0.00001 0.00001 2.04525 R17 1.82239 -0.00002 0.00001 0.00056 0.00056 1.82295 A1 2.12150 -0.00051 -0.00002 -0.00247 -0.00250 2.11901 A2 2.11406 0.00052 -0.00001 -0.00026 -0.00027 2.11379 A3 2.04741 -0.00001 0.00003 0.00277 0.00280 2.05021 A4 2.19140 0.00029 -0.00000 0.00105 0.00085 2.19225 A5 2.13990 -0.00037 0.00002 -0.00103 -0.00120 2.13870 A6 1.95164 0.00010 -0.00002 0.00074 0.00053 1.95217 A7 2.09897 -0.00022 0.00000 -0.00025 -0.00025 2.09872 A8 2.11891 0.00049 -0.00001 0.00062 0.00061 2.11952 A9 2.06530 -0.00027 0.00001 -0.00037 -0.00036 2.06494 A10 2.11258 0.00018 -0.00001 0.00010 0.00010 2.11268 A11 2.08416 -0.00006 0.00000 0.00006 0.00006 2.08422 A12 2.08643 -0.00012 0.00000 -0.00016 -0.00016 2.08628 A13 2.08183 0.00001 0.00000 0.00038 0.00038 2.08222 A14 2.09930 0.00001 -0.00000 -0.00015 -0.00015 2.09915 A15 2.10206 -0.00002 -0.00000 -0.00024 -0.00024 2.10182 A16 2.11122 -0.00011 -0.00000 -0.00065 -0.00066 2.11057 A17 2.08728 0.00008 0.00000 0.00037 0.00037 2.08765 A18 2.08465 0.00003 0.00000 0.00028 0.00029 2.08493 A19 2.08098 0.00010 0.00000 0.00049 0.00049 2.08147 A20 2.10205 -0.00008 0.00000 -0.00026 -0.00026 2.10179 A21 2.10010 -0.00002 -0.00000 -0.00023 -0.00024 2.09986 A22 2.11427 0.00008 -0.00000 0.00009 0.00008 2.11435 A23 2.09460 0.00006 0.00001 0.00066 0.00067 2.09528 A24 2.07413 -0.00014 -0.00000 -0.00076 -0.00076 2.07337 A25 1.90237 0.00021 -0.00001 0.00154 0.00153 1.90390 D1 -3.10195 -0.00071 0.00017 -0.02038 -0.02020 -3.12216 D2 0.01391 0.00062 -0.00030 0.01911 0.01880 0.03271 D3 0.06246 -0.00044 0.00020 -0.02232 -0.02211 0.04035 D4 -3.10486 0.00089 -0.00027 0.01717 0.01689 -3.08797 D5 -2.79735 0.00057 -0.00043 -0.00104 -0.00146 -2.79882 D6 0.34143 0.00059 -0.00043 -0.00043 -0.00085 0.34059 D7 0.36758 -0.00064 -0.00000 -0.03685 -0.03687 0.33072 D8 -2.77681 -0.00062 -0.00001 -0.03623 -0.03625 -2.81307 D9 0.14683 -0.00095 -0.00016 -0.05334 -0.05349 0.09335 D10 -3.01731 0.00022 -0.00057 -0.01873 -0.01931 -3.03662 D11 3.11933 0.00009 -0.00000 0.00296 0.00296 3.12229 D12 -0.01628 0.00004 0.00001 0.00195 0.00195 -0.01433 D13 -0.01954 0.00006 0.00000 0.00236 0.00236 -0.01718 D14 3.12803 0.00002 0.00001 0.00135 0.00136 3.12939 D15 -3.11875 -0.00007 -0.00000 -0.00232 -0.00233 -3.12108 D16 0.04380 -0.00002 -0.00002 -0.00174 -0.00177 0.04203 D17 0.02009 -0.00005 -0.00001 -0.00172 -0.00172 0.01837 D18 -3.10055 0.00000 -0.00003 -0.00113 -0.00116 -3.10171 D19 0.00650 -0.00004 0.00000 -0.00134 -0.00133 0.00516 D20 -3.13608 -0.00002 -0.00000 -0.00126 -0.00127 -3.13734 D21 -3.14108 0.00001 -0.00000 -0.00032 -0.00033 -3.14141 D22 -0.00047 0.00003 -0.00001 -0.00025 -0.00026 -0.00073 D23 0.00661 0.00000 -0.00001 -0.00038 -0.00039 0.00622 D24 3.13987 -0.00001 -0.00000 -0.00069 -0.00069 3.13918 D25 -3.13400 -0.00001 0.00000 -0.00046 -0.00046 -3.13445 D26 -0.00074 -0.00002 0.00000 -0.00076 -0.00076 -0.00150 D27 -0.00609 0.00001 0.00000 0.00101 0.00101 -0.00508 D28 3.12427 -0.00002 0.00001 -0.00000 0.00001 3.12428 D29 -3.13936 0.00002 0.00000 0.00132 0.00132 -3.13805 D30 -0.00900 -0.00001 0.00001 0.00030 0.00031 -0.00869 D31 -0.00755 0.00001 0.00000 0.00006 0.00006 -0.00749 D32 3.11332 -0.00004 0.00002 -0.00050 -0.00047 3.11285 D33 -3.13793 0.00005 -0.00001 0.00107 0.00107 -3.13686 D34 -0.01705 -0.00000 0.00001 0.00052 0.00053 -0.01652 Item Value Threshold Converged? Maximum Force 0.002798 0.000450 NO RMS Force 0.000485 0.000300 NO Maximum Displacement 0.056697 0.001800 NO RMS Displacement 0.010722 0.001200 NO Predicted change in Energy=-8.553065D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082206 0.218698 0.203033 2 6 0 0.049067 0.011534 1.515278 3 6 0 1.321155 0.025484 2.264774 4 6 0 1.407726 -0.590887 3.517470 5 6 0 2.602743 -0.607509 4.227200 6 6 0 3.722947 0.002885 3.684256 7 6 0 3.663460 0.634396 2.448263 8 6 0 2.465142 0.645809 1.749737 9 1 0 2.420183 1.163058 0.800104 10 1 0 4.538249 1.121853 2.039585 11 35 0 5.374528 -0.011250 4.657123 12 1 0 2.656541 -1.091195 5.193224 13 1 0 0.531892 -1.065534 3.937357 14 8 0 -1.023527 -0.260693 2.332246 15 1 0 -1.816622 -0.353796 1.791037 16 1 0 -1.053657 0.210460 -0.275175 17 1 0 0.780189 0.382006 -0.424675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334967 0.000000 3 C 2.501505 1.476531 0.000000 4 C 3.723012 2.493519 1.398805 0.000000 5 C 4.907697 3.776109 2.427811 1.389985 0.000000 6 C 5.161848 4.266372 2.789990 2.395961 1.386443 7 C 4.386784 3.784475 2.427104 2.780801 2.414967 8 C 3.010597 2.508923 1.399561 2.402586 2.779850 9 H 2.740485 2.731240 2.155735 3.389021 3.861764 10 H 5.053436 4.654080 3.406234 3.862356 3.394486 11 Br 7.047534 6.183223 4.706859 4.167769 2.867603 12 H 5.841110 4.641360 3.406766 2.148953 1.081688 13 H 3.996442 2.694377 2.147276 1.081056 2.140613 14 O 2.376857 1.375501 2.363044 2.724844 4.106210 15 H 2.420270 1.921017 3.195923 3.665134 5.052727 16 H 1.082806 2.112177 3.482138 4.591810 5.857450 17 H 1.079079 2.105993 2.766385 4.108628 5.093210 6 7 8 9 10 6 C 0.000000 7 C 1.389253 0.000000 8 C 2.395368 1.387096 0.000000 9 H 3.370686 2.131114 1.082299 0.000000 10 H 2.149826 1.081613 2.146720 2.454428 0.000000 11 Br 1.916870 2.867695 4.165231 4.998374 2.972337 12 H 2.147374 3.395050 3.861531 4.943382 4.287639 13 H 3.374672 3.861850 3.384056 4.286563 4.943390 14 O 4.942308 4.773100 3.651283 4.029102 5.738504 15 H 5.865009 5.607118 4.397092 4.607962 6.528684 16 H 6.207747 5.463335 4.083104 3.759153 6.120308 17 H 5.068221 4.078078 2.763462 2.190823 4.554445 11 12 13 14 15 11 Br 0.000000 12 H 2.973405 0.000000 13 H 5.008064 2.468197 0.000000 14 O 6.811929 4.734747 2.375600 0.000000 15 H 7.748834 5.668142 3.260181 0.964664 0.000000 16 H 8.105447 6.735226 4.678414 2.649818 2.273705 17 H 6.862016 6.103426 4.602646 3.356645 3.492021 16 17 16 H 0.000000 17 H 1.847910 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.028713 1.107146 0.267702 2 6 0 3.258109 0.048375 0.008261 3 6 0 1.781690 0.043312 -0.009188 4 6 0 1.079656 -1.160150 0.115243 5 6 0 -0.310135 -1.181781 0.123809 6 6 0 -1.008082 0.009834 0.000732 7 6 0 -0.337859 1.218813 -0.137821 8 6 0 1.049180 1.227952 -0.146404 9 1 0 1.563472 2.170576 -0.281810 10 1 0 -0.890572 2.141837 -0.249278 11 35 0 -2.924837 -0.010056 0.007449 12 1 0 -0.840290 -2.119232 0.224648 13 1 0 1.627659 -2.087106 0.210788 14 8 0 3.777598 -1.195583 -0.265054 15 1 0 4.735113 -1.169608 -0.150744 16 1 0 5.109064 1.037989 0.244741 17 1 0 3.596440 2.061150 0.527371 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7477652 0.3691248 0.3375603 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1612206130 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000011 -0.000009 -0.000082 Ang= 0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52910202 A.U. after 11 cycles NFock= 11 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000882862 0.000094358 -0.001542764 2 6 -0.002020245 -0.000323923 0.002814448 3 6 0.000246652 -0.000143033 0.000156411 4 6 0.000255483 0.000126393 -0.000142592 5 6 0.000032645 0.000065537 -0.000037021 6 6 -0.000218563 -0.000035683 -0.000054577 7 6 -0.000104255 0.000016748 -0.000019986 8 6 0.000081512 -0.000097516 0.000294999 9 1 0.000087924 -0.000019102 0.000089362 10 1 -0.000019668 -0.000024554 0.000029642 11 35 0.000007802 0.000008769 -0.000016522 12 1 -0.000005357 -0.000012171 -0.000051856 13 1 0.000061797 0.000014213 0.000026442 14 8 0.001129030 0.000102762 -0.001150302 15 1 0.000364789 0.000194539 0.000190781 16 1 -0.000193978 -0.000043610 -0.000291079 17 1 -0.000588431 0.000076271 -0.000295387 ------------------------------------------------------------------- Cartesian Forces: Max 0.002814448 RMS 0.000611363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002102727 RMS 0.000355378 Search for a local minimum. Step number 10 out of a maximum of 86 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 4 6 5 7 8 9 10 DE= -8.31D-05 DEPred=-8.55D-05 R= 9.72D-01 TightC=F SS= 1.41D+00 RLast= 8.71D-02 DXNew= 6.0000D-01 2.6119D-01 Trust test= 9.72D-01 RLast= 8.71D-02 DXMaxT set to 3.57D-01 ITU= 1 -1 1 0 -1 0 0 1 1 0 Eigenvalues --- 0.00252 0.00828 0.01272 0.01725 0.01760 Eigenvalues --- 0.01763 0.01765 0.01765 0.01765 0.01767 Eigenvalues --- 0.01782 0.02297 0.02806 0.03673 0.13575 Eigenvalues --- 0.15972 0.15983 0.15999 0.16001 0.16089 Eigenvalues --- 0.16411 0.17791 0.22000 0.22680 0.23725 Eigenvalues --- 0.24125 0.24994 0.25088 0.26166 0.30299 Eigenvalues --- 0.34683 0.34807 0.34813 0.34818 0.34883 Eigenvalues --- 0.35059 0.38245 0.38591 0.39783 0.41742 Eigenvalues --- 0.41784 0.41854 0.47300 0.57049 0.60150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.59992416D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.10294 -0.10368 0.00074 Iteration 1 RMS(Cart)= 0.00581187 RMS(Int)= 0.00001657 Iteration 2 RMS(Cart)= 0.00002002 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52272 0.00210 -0.00084 0.00417 0.00332 2.52605 R2 2.04621 0.00030 -0.00004 0.00088 0.00084 2.04704 R3 2.03916 -0.00029 -0.00004 -0.00064 -0.00068 2.03848 R4 2.79024 0.00051 0.00007 0.00135 0.00142 2.79166 R5 2.59932 -0.00179 -0.00001 -0.00302 -0.00303 2.59629 R6 2.64336 -0.00012 0.00007 -0.00032 -0.00026 2.64310 R7 2.64479 -0.00007 0.00006 -0.00023 -0.00016 2.64462 R8 2.62669 -0.00015 0.00008 -0.00035 -0.00027 2.62643 R9 2.04290 -0.00005 -0.00001 -0.00019 -0.00020 2.04270 R10 2.62000 -0.00026 0.00003 -0.00064 -0.00061 2.61939 R11 2.04409 -0.00004 0.00002 -0.00010 -0.00008 2.04401 R12 2.62531 -0.00019 0.00008 -0.00037 -0.00030 2.62501 R13 3.62236 -0.00000 0.00001 -0.00022 -0.00021 3.62215 R14 2.62123 -0.00019 0.00004 -0.00059 -0.00055 2.62068 R15 2.04395 -0.00004 0.00002 -0.00009 -0.00007 2.04388 R16 2.04525 -0.00009 0.00000 -0.00026 -0.00026 2.04498 R17 1.82295 -0.00043 0.00006 -0.00094 -0.00088 1.82207 A1 2.11901 -0.00018 -0.00026 -0.00237 -0.00263 2.11638 A2 2.11379 0.00069 -0.00003 0.00443 0.00440 2.11820 A3 2.05021 -0.00052 0.00029 -0.00206 -0.00177 2.04843 A4 2.19225 0.00018 0.00009 -0.00001 0.00006 2.19231 A5 2.13870 0.00003 -0.00013 0.00012 -0.00003 2.13867 A6 1.95217 -0.00021 0.00006 -0.00010 -0.00007 1.95210 A7 2.09872 -0.00002 -0.00003 -0.00010 -0.00012 2.09860 A8 2.11952 0.00026 0.00006 0.00081 0.00087 2.12039 A9 2.06494 -0.00023 -0.00004 -0.00071 -0.00074 2.06419 A10 2.11268 0.00015 0.00001 0.00048 0.00049 2.11316 A11 2.08422 -0.00002 0.00001 0.00013 0.00013 2.08435 A12 2.08628 -0.00013 -0.00002 -0.00060 -0.00062 2.08566 A13 2.08222 -0.00003 0.00004 -0.00004 -0.00000 2.08221 A14 2.09915 0.00000 -0.00002 -0.00004 -0.00005 2.09910 A15 2.10182 0.00003 -0.00002 0.00008 0.00005 2.10187 A16 2.11057 -0.00001 -0.00007 -0.00019 -0.00026 2.11031 A17 2.08765 0.00004 0.00004 0.00023 0.00027 2.08792 A18 2.08493 -0.00003 0.00003 -0.00004 -0.00001 2.08492 A19 2.08147 0.00001 0.00005 0.00012 0.00017 2.08164 A20 2.10179 -0.00002 -0.00003 -0.00017 -0.00019 2.10159 A21 2.09986 0.00002 -0.00002 0.00006 0.00003 2.09990 A22 2.11435 0.00011 0.00001 0.00035 0.00036 2.11471 A23 2.09528 0.00003 0.00007 0.00048 0.00055 2.09582 A24 2.07337 -0.00015 -0.00008 -0.00082 -0.00090 2.07247 A25 1.90390 -0.00014 0.00016 -0.00006 0.00009 1.90399 D1 -3.12216 -0.00011 -0.00210 -0.00259 -0.00468 -3.12684 D2 0.03271 -0.00001 0.00196 -0.00260 -0.00064 0.03208 D3 0.04035 -0.00011 -0.00229 -0.00270 -0.00499 0.03536 D4 -3.08797 -0.00001 0.00176 -0.00271 -0.00094 -3.08891 D5 -2.79882 0.00008 -0.00011 0.00901 0.00890 -2.78992 D6 0.34059 0.00010 -0.00005 0.00959 0.00955 0.35013 D7 0.33072 -0.00001 -0.00379 0.00902 0.00522 0.33594 D8 -2.81307 0.00001 -0.00373 0.00960 0.00587 -2.80720 D9 0.09335 -0.00017 -0.00549 -0.00977 -0.01526 0.07809 D10 -3.03662 -0.00008 -0.00194 -0.00978 -0.01171 -3.04833 D11 3.12229 0.00000 0.00030 0.00018 0.00049 3.12278 D12 -0.01433 0.00001 0.00020 0.00060 0.00080 -0.01353 D13 -0.01718 -0.00001 0.00024 -0.00038 -0.00014 -0.01732 D14 3.12939 -0.00000 0.00014 0.00004 0.00018 3.12956 D15 -3.12108 -0.00001 -0.00024 -0.00081 -0.00105 -3.12213 D16 0.04203 -0.00001 -0.00018 -0.00111 -0.00129 0.04074 D17 0.01837 -0.00000 -0.00018 -0.00024 -0.00042 0.01795 D18 -3.10171 0.00001 -0.00012 -0.00054 -0.00066 -3.10237 D19 0.00516 0.00001 -0.00014 0.00067 0.00053 0.00570 D20 -3.13734 0.00002 -0.00013 0.00107 0.00094 -3.13641 D21 -3.14141 0.00001 -0.00003 0.00025 0.00022 -3.14119 D22 -0.00073 0.00002 -0.00003 0.00065 0.00062 -0.00011 D23 0.00622 -0.00000 -0.00004 -0.00033 -0.00037 0.00586 D24 3.13918 0.00000 -0.00007 -0.00010 -0.00017 3.13901 D25 -3.13445 -0.00001 -0.00005 -0.00073 -0.00077 -3.13523 D26 -0.00150 -0.00001 -0.00008 -0.00050 -0.00058 -0.00207 D27 -0.00508 -0.00001 0.00010 -0.00028 -0.00017 -0.00525 D28 3.12428 0.00000 -0.00000 0.00037 0.00037 3.12465 D29 -3.13805 -0.00001 0.00014 -0.00051 -0.00037 -3.13842 D30 -0.00869 -0.00000 0.00003 0.00014 0.00017 -0.00852 D31 -0.00749 0.00001 0.00001 0.00056 0.00057 -0.00692 D32 3.11285 0.00000 -0.00005 0.00087 0.00082 3.11368 D33 -3.13686 -0.00000 0.00011 -0.00008 0.00003 -3.13684 D34 -0.01652 -0.00001 0.00005 0.00023 0.00028 -0.01624 Item Value Threshold Converged? Maximum Force 0.002103 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.030278 0.001800 NO RMS Displacement 0.005815 0.001200 NO Predicted change in Energy=-1.300648D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082623 0.212864 0.200442 2 6 0 0.048616 0.012462 1.515528 3 6 0 1.321685 0.025880 2.264849 4 6 0 1.409101 -0.592849 3.516171 5 6 0 2.603811 -0.609921 4.226131 6 6 0 3.723199 0.003033 3.685214 7 6 0 3.663101 0.637134 2.450755 8 6 0 2.465331 0.648334 1.751864 9 1 0 2.421173 1.167197 0.803234 10 1 0 4.537460 1.126376 2.043393 11 35 0 5.374576 -0.011190 4.658205 12 1 0 2.657934 -1.096361 5.190706 13 1 0 0.534085 -1.069551 3.935166 14 8 0 -1.022854 -0.255298 2.332748 15 1 0 -1.817895 -0.337774 1.793505 16 1 0 -1.055556 0.200786 -0.275671 17 1 0 0.776664 0.374197 -0.431403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336726 0.000000 3 C 2.503761 1.477283 0.000000 4 C 3.724040 2.493971 1.398669 0.000000 5 C 4.909183 3.776738 2.427904 1.389845 0.000000 6 C 5.164489 4.267339 2.790203 2.395559 1.386121 7 C 4.390258 3.785414 2.427019 2.780015 2.414374 8 C 3.014733 2.510119 1.399475 2.401861 2.779276 9 H 2.746471 2.733093 2.155875 3.388521 3.861053 10 H 5.057286 4.655015 3.406075 3.861534 3.393828 11 Br 7.050027 6.184079 4.706959 4.167441 2.867456 12 H 5.841871 4.641655 3.406703 2.148761 1.081646 13 H 3.996633 2.694639 2.147147 1.080950 2.140020 14 O 2.376960 1.373897 2.362315 2.725589 4.106502 15 H 2.419136 1.919323 3.195523 3.666898 5.054030 16 H 1.083249 2.112595 3.483692 4.591564 5.857853 17 H 1.078717 2.109845 2.772751 4.113210 5.098978 6 7 8 9 10 6 C 0.000000 7 C 1.389095 0.000000 8 C 2.395096 1.386804 0.000000 9 H 3.369920 2.130183 1.082159 0.000000 10 H 2.149534 1.081576 2.146447 2.453229 0.000000 11 Br 1.916758 2.867457 4.164793 4.997199 2.971879 12 H 2.147082 3.394509 3.860918 4.942637 4.287045 13 H 3.373923 3.860957 3.383436 4.286389 4.942460 14 O 4.941753 4.771639 3.649851 4.027930 5.736710 15 H 5.865018 5.605688 4.395471 4.606003 6.526616 16 H 6.210010 5.467131 4.087523 3.766382 6.125081 17 H 5.076059 4.087480 2.773699 2.203994 4.564426 11 12 13 14 15 11 Br 0.000000 12 H 2.973432 0.000000 13 H 5.007322 2.467353 0.000000 14 O 6.811348 4.735347 2.377985 0.000000 15 H 7.748858 5.670050 3.264049 0.964197 0.000000 16 H 8.107693 6.734529 4.676736 2.648194 2.269955 17 H 6.869748 6.108177 4.605451 3.357836 3.491254 16 17 16 H 0.000000 17 H 1.846986 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.031067 1.105647 0.274004 2 6 0 3.258770 0.047669 0.007404 3 6 0 1.781587 0.043365 -0.009217 4 6 0 1.079193 -1.159433 0.118042 5 6 0 -0.310452 -1.181197 0.126941 6 6 0 -1.008395 0.009715 0.000694 7 6 0 -0.338093 1.218114 -0.140906 8 6 0 1.048656 1.227328 -0.149120 9 1 0 1.562001 2.170066 -0.286196 10 1 0 -0.890850 2.140807 -0.254506 11 35 0 -2.925041 -0.009887 0.007500 12 1 0 -0.840410 -2.118373 0.230882 13 1 0 1.626690 -2.086323 0.215901 14 8 0 3.776812 -1.194242 -0.269875 15 1 0 4.735037 -1.166511 -0.166385 16 1 0 5.111632 1.032272 0.253405 17 1 0 3.603827 2.060775 0.536354 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7492489 0.3689961 0.3375316 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1424747652 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000057 -0.000015 0.000052 Ang= -0.01 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52911724 A.U. after 10 cycles NFock= 10 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000315766 -0.000065515 0.000127077 2 6 -0.000838424 -0.000155706 0.000700566 3 6 -0.000003692 0.000001063 -0.000013629 4 6 0.000069644 0.000048644 -0.000095529 5 6 -0.000030265 -0.000053164 0.000085873 6 6 -0.000053085 0.000025937 -0.000077248 7 6 0.000129026 0.000007169 0.000030773 8 6 -0.000088595 -0.000057824 0.000011380 9 1 -0.000052655 0.000026767 -0.000044458 10 1 -0.000010213 0.000003299 0.000005285 11 35 0.000038916 0.000003523 0.000015769 12 1 -0.000020771 -0.000007434 -0.000012379 13 1 -0.000039755 -0.000012751 0.000050206 14 8 0.000814890 0.000151554 -0.000440513 15 1 -0.000061340 0.000014823 -0.000042952 16 1 -0.000003048 0.000022966 -0.000190044 17 1 -0.000166401 0.000046649 -0.000110177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000838424 RMS 0.000216118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000907598 RMS 0.000119504 Search for a local minimum. Step number 11 out of a maximum of 86 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 4 6 5 7 8 9 10 11 DE= -1.52D-05 DEPred=-1.30D-05 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 6.0000D-01 8.0320D-02 Trust test= 1.17D+00 RLast= 2.68D-02 DXMaxT set to 3.57D-01 ITU= 1 1 -1 1 0 -1 0 0 1 1 0 Eigenvalues --- 0.00252 0.00855 0.01276 0.01720 0.01761 Eigenvalues --- 0.01764 0.01765 0.01765 0.01765 0.01769 Eigenvalues --- 0.01786 0.02288 0.02808 0.03699 0.12705 Eigenvalues --- 0.15769 0.15997 0.16000 0.16005 0.16088 Eigenvalues --- 0.16693 0.17808 0.21994 0.22763 0.23715 Eigenvalues --- 0.24065 0.24991 0.25216 0.26490 0.31658 Eigenvalues --- 0.34494 0.34813 0.34820 0.34822 0.34940 Eigenvalues --- 0.35298 0.38250 0.38796 0.40086 0.41779 Eigenvalues --- 0.41799 0.41916 0.46718 0.49516 0.63489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-4.02591105D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95736 0.13334 -0.05997 -0.03074 Iteration 1 RMS(Cart)= 0.00206692 RMS(Int)= 0.00000429 Iteration 2 RMS(Cart)= 0.00000309 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52605 0.00016 -0.00068 0.00138 0.00070 2.52675 R2 2.04704 0.00009 -0.00008 0.00055 0.00047 2.04751 R3 2.03848 -0.00006 0.00002 -0.00020 -0.00018 2.03830 R4 2.79166 -0.00008 -0.00008 0.00003 -0.00005 2.79161 R5 2.59629 -0.00091 0.00018 -0.00249 -0.00231 2.59398 R6 2.64310 -0.00003 0.00005 -0.00017 -0.00012 2.64298 R7 2.64462 -0.00007 0.00003 -0.00022 -0.00019 2.64444 R8 2.62643 -0.00001 0.00007 -0.00008 -0.00001 2.62642 R9 2.04270 0.00006 -0.00001 0.00017 0.00016 2.04286 R10 2.61939 0.00007 0.00003 0.00011 0.00014 2.61953 R11 2.04401 -0.00001 0.00002 -0.00004 -0.00002 2.04400 R12 2.62501 0.00000 0.00007 -0.00002 0.00006 2.62507 R13 3.62215 0.00004 -0.00002 0.00016 0.00014 3.62229 R14 2.62068 0.00008 0.00002 0.00012 0.00014 2.62082 R15 2.04388 -0.00001 0.00002 -0.00003 -0.00002 2.04387 R16 2.04498 0.00005 0.00001 0.00013 0.00014 2.04512 R17 1.82207 0.00007 0.00011 0.00012 0.00023 1.82230 A1 2.11638 0.00010 -0.00019 0.00001 -0.00018 2.11620 A2 2.11820 0.00014 -0.00024 0.00212 0.00188 2.12008 A3 2.04843 -0.00025 0.00043 -0.00213 -0.00169 2.04674 A4 2.19231 -0.00018 0.00006 -0.00118 -0.00113 2.19117 A5 2.13867 0.00018 -0.00003 0.00082 0.00078 2.13944 A6 1.95210 0.00000 -0.00001 0.00036 0.00034 1.95243 A7 2.09860 0.00006 -0.00001 0.00020 0.00018 2.09878 A8 2.12039 -0.00009 -0.00001 -0.00027 -0.00029 2.12011 A9 2.06419 0.00003 0.00003 0.00007 0.00010 2.06429 A10 2.11316 0.00002 -0.00003 0.00009 0.00005 2.11322 A11 2.08435 0.00002 0.00001 0.00019 0.00020 2.08455 A12 2.08566 -0.00003 0.00002 -0.00027 -0.00026 2.08540 A13 2.08221 -0.00004 0.00004 -0.00016 -0.00012 2.08209 A14 2.09910 -0.00000 -0.00001 -0.00008 -0.00010 2.09900 A15 2.10187 0.00004 -0.00003 0.00024 0.00022 2.10209 A16 2.11031 0.00003 -0.00005 0.00012 0.00007 2.11038 A17 2.08792 -0.00000 0.00002 0.00002 0.00004 2.08796 A18 2.08492 -0.00003 0.00003 -0.00014 -0.00011 2.08482 A19 2.08164 -0.00004 0.00005 -0.00014 -0.00009 2.08154 A20 2.10159 0.00002 -0.00001 0.00006 0.00004 2.10164 A21 2.09990 0.00002 -0.00003 0.00009 0.00005 2.09995 A22 2.11471 0.00000 -0.00002 0.00002 -0.00000 2.11470 A23 2.09582 -0.00005 0.00007 -0.00027 -0.00020 2.09562 A24 2.07247 0.00005 -0.00005 0.00025 0.00020 2.07267 A25 1.90399 -0.00001 0.00011 0.00047 0.00059 1.90458 D1 -3.12684 -0.00001 -0.00099 -0.00091 -0.00190 -3.12874 D2 0.03208 0.00000 0.00057 -0.00077 -0.00021 0.03187 D3 0.03536 -0.00004 -0.00102 -0.00127 -0.00229 0.03307 D4 -3.08891 -0.00003 0.00054 -0.00114 -0.00060 -3.08951 D5 -2.78992 0.00001 -0.00217 -0.00005 -0.00222 -2.79213 D6 0.35013 -0.00000 -0.00215 -0.00096 -0.00311 0.34702 D7 0.33594 -0.00000 -0.00358 -0.00017 -0.00375 0.33220 D8 -2.80720 -0.00001 -0.00356 -0.00108 -0.00464 -2.81184 D9 0.07809 -0.00003 -0.00482 0.00064 -0.00418 0.07391 D10 -3.04833 -0.00001 -0.00345 0.00077 -0.00268 -3.05101 D11 3.12278 -0.00001 0.00024 -0.00111 -0.00087 3.12191 D12 -0.01353 -0.00002 0.00017 -0.00128 -0.00111 -0.01463 D13 -0.01732 -0.00000 0.00023 -0.00023 -0.00000 -0.01732 D14 3.12956 -0.00001 0.00016 -0.00040 -0.00024 3.12932 D15 -3.12213 0.00001 -0.00018 0.00081 0.00064 -3.12149 D16 0.04074 0.00002 -0.00020 0.00075 0.00055 0.04129 D17 0.01795 0.00000 -0.00016 -0.00008 -0.00024 0.01771 D18 -3.10237 0.00001 -0.00018 -0.00014 -0.00032 -3.10269 D19 0.00570 0.00000 -0.00013 0.00032 0.00019 0.00589 D20 -3.13641 0.00000 -0.00017 0.00037 0.00020 -3.13621 D21 -3.14119 0.00001 -0.00005 0.00049 0.00044 -3.14076 D22 -0.00011 0.00001 -0.00010 0.00054 0.00044 0.00033 D23 0.00586 0.00000 -0.00005 -0.00011 -0.00016 0.00570 D24 3.13901 -0.00000 -0.00007 -0.00005 -0.00013 3.13888 D25 -3.13523 0.00000 -0.00000 -0.00016 -0.00016 -3.13539 D26 -0.00207 -0.00000 -0.00003 -0.00010 -0.00013 -0.00221 D27 -0.00525 -0.00000 0.00012 -0.00019 -0.00008 -0.00533 D28 3.12465 -0.00001 0.00004 -0.00007 -0.00003 3.12462 D29 -3.13842 -0.00000 0.00014 -0.00025 -0.00011 -3.13853 D30 -0.00852 -0.00000 0.00006 -0.00012 -0.00006 -0.00858 D31 -0.00692 0.00000 -0.00001 0.00029 0.00028 -0.00664 D32 3.11368 -0.00000 0.00002 0.00034 0.00036 3.11403 D33 -3.13684 0.00000 0.00007 0.00016 0.00023 -3.13660 D34 -0.01624 -0.00000 0.00009 0.00022 0.00031 -0.01593 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.010719 0.001800 NO RMS Displacement 0.002067 0.001200 NO Predicted change in Energy=-2.007947D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081728 0.214544 0.200923 2 6 0 0.048178 0.012265 1.516231 3 6 0 1.321152 0.026121 2.265654 4 6 0 1.408703 -0.591821 3.517285 5 6 0 2.603679 -0.609273 4.226778 6 6 0 3.723191 0.002830 3.684966 7 6 0 3.662959 0.636220 2.450114 8 6 0 2.464837 0.647461 1.751678 9 1 0 2.420365 1.165435 0.802495 10 1 0 4.537380 1.124795 2.042105 11 35 0 5.375092 -0.011584 4.657217 12 1 0 2.657791 -1.095316 5.191544 13 1 0 0.533543 -1.067556 3.937289 14 8 0 -1.022156 -0.259466 2.331575 15 1 0 -1.817654 -0.339676 1.792446 16 1 0 -1.054229 0.200469 -0.276581 17 1 0 0.776708 0.379869 -0.430884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337097 0.000000 3 C 2.503335 1.477257 0.000000 4 C 3.724227 2.494026 1.398606 0.000000 5 C 4.908930 3.776765 2.427882 1.389839 0.000000 6 C 5.163408 4.267226 2.790122 2.395534 1.386196 7 C 4.388547 3.785247 2.426996 2.780038 2.414511 8 C 3.012847 2.509810 1.399375 2.401793 2.779349 9 H 2.743456 2.732488 2.155723 3.388436 3.861206 10 H 5.055162 4.654803 3.406051 3.861547 3.393963 11 Br 7.048870 6.184041 4.706955 4.167537 2.867619 12 H 5.841831 4.641630 3.406619 2.148690 1.081637 13 H 3.997846 2.695017 2.147282 1.081033 2.139928 14 O 2.376714 1.372676 2.361566 2.724967 4.106195 15 H 2.419410 1.918720 3.195283 3.667155 5.054389 16 H 1.083498 2.113030 3.483646 4.592078 5.858004 17 H 1.078622 2.111196 2.773604 4.114808 5.100005 6 7 8 9 10 6 C 0.000000 7 C 1.389125 0.000000 8 C 2.395121 1.386880 0.000000 9 H 3.370110 2.130436 1.082231 0.000000 10 H 2.149581 1.081568 2.146539 2.453576 0.000000 11 Br 1.916835 2.867464 4.164863 4.997466 2.971856 12 H 2.147273 3.394704 3.860981 4.942784 4.287273 13 H 3.373908 3.861061 3.383501 4.286407 4.942554 14 O 4.941537 4.771437 3.649372 4.027329 5.736585 15 H 5.865144 5.605535 4.394978 4.605016 6.526366 16 H 6.209400 5.465950 4.086252 3.764089 6.123460 17 H 5.075839 4.086112 2.772176 2.199988 4.562153 11 12 13 14 15 11 Br 0.000000 12 H 2.973837 0.000000 13 H 5.007392 2.467054 0.000000 14 O 6.811376 4.734984 2.377294 0.000000 15 H 7.749203 5.670491 3.264704 0.964319 0.000000 16 H 8.107003 6.734874 4.678206 2.648593 2.270561 17 H 6.869290 6.109529 4.608157 3.357952 3.491656 16 17 16 H 0.000000 17 H 1.846165 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.029864 1.106816 0.272357 2 6 0 3.258787 0.047205 0.006856 3 6 0 1.781636 0.042727 -0.010255 4 6 0 1.079160 -1.160063 0.115929 5 6 0 -0.310478 -1.181723 0.125360 6 6 0 -1.008268 0.009508 0.000475 7 6 0 -0.337844 1.217996 -0.140088 8 6 0 1.048982 1.226933 -0.148543 9 1 0 1.562726 2.169704 -0.284461 10 1 0 -0.890475 2.140881 -0.252649 11 35 0 -2.924993 -0.009663 0.007782 12 1 0 -0.840374 -2.118995 0.228656 13 1 0 1.626423 -2.087341 0.212329 14 8 0 3.776991 -1.194234 -0.266153 15 1 0 4.735548 -1.165721 -0.164830 16 1 0 5.110764 1.034073 0.254177 17 1 0 3.603182 2.063073 0.531085 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7493794 0.3690463 0.3375440 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1685187850 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000036 0.000006 -0.000007 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) = -2958.52911918 A.U. after 10 cycles NFock= 10 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000092140 -0.000071062 0.000252144 2 6 -0.000150210 -0.000075588 -0.000106178 3 6 -0.000008624 -0.000005616 -0.000024453 4 6 0.000014268 0.000015050 -0.000005545 5 6 0.000025105 -0.000000314 0.000035206 6 6 -0.000062772 0.000002800 -0.000047556 7 6 0.000042933 -0.000000436 0.000015499 8 6 0.000036704 0.000007947 0.000021339 9 1 -0.000008485 0.000009605 0.000020339 10 1 -0.000005378 -0.000001819 0.000002539 11 35 0.000017881 -0.000001417 0.000010016 12 1 -0.000001257 0.000003883 -0.000004714 13 1 0.000000817 -0.000003107 0.000001288 14 8 0.000114919 0.000070622 -0.000130653 15 1 0.000040155 0.000005664 0.000015902 16 1 0.000074462 0.000028682 -0.000058304 17 1 -0.000038376 0.000015108 0.000003131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000252144 RMS 0.000059341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204090 RMS 0.000039529 Search for a local minimum. Step number 12 out of a maximum of 86 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 4 6 5 7 8 9 10 11 12 DE= -1.94D-06 DEPred=-2.01D-06 R= 9.68D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 6.0000D-01 3.0496D-02 Trust test= 9.68D-01 RLast= 1.02D-02 DXMaxT set to 3.57D-01 ITU= 1 1 1 -1 1 0 -1 0 0 1 1 0 Eigenvalues --- 0.00275 0.00807 0.01296 0.01734 0.01763 Eigenvalues --- 0.01764 0.01765 0.01765 0.01768 0.01772 Eigenvalues --- 0.01779 0.02304 0.02809 0.03831 0.12890 Eigenvalues --- 0.15216 0.15996 0.16000 0.16002 0.16084 Eigenvalues --- 0.16741 0.17801 0.21997 0.22851 0.23387 Eigenvalues --- 0.24066 0.24987 0.25314 0.26511 0.32631 Eigenvalues --- 0.34672 0.34799 0.34813 0.34836 0.34955 Eigenvalues --- 0.35523 0.38250 0.39208 0.40775 0.41742 Eigenvalues --- 0.41796 0.42209 0.43881 0.48186 0.62089 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 RFO step: Lambda=-5.31862821D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81222 0.33233 -0.17267 0.02023 0.00789 Iteration 1 RMS(Cart)= 0.00139805 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52675 -0.00019 0.00053 -0.00082 -0.00029 2.52646 R2 2.04751 -0.00004 0.00005 -0.00009 -0.00005 2.04747 R3 2.03830 -0.00003 -0.00006 0.00000 -0.00006 2.03824 R4 2.79161 0.00006 0.00022 -0.00012 0.00009 2.79171 R5 2.59398 -0.00020 -0.00002 -0.00038 -0.00040 2.59358 R6 2.64298 0.00001 -0.00003 0.00002 -0.00001 2.64297 R7 2.64444 0.00003 0.00000 0.00002 0.00003 2.64446 R8 2.62642 0.00001 -0.00005 0.00005 -0.00000 2.62641 R9 2.04286 0.00000 -0.00005 0.00008 0.00002 2.04288 R10 2.61953 -0.00002 -0.00012 0.00009 -0.00003 2.61950 R11 2.04400 -0.00001 -0.00001 -0.00001 -0.00002 2.04398 R12 2.62507 -0.00003 -0.00007 0.00001 -0.00006 2.62500 R13 3.62229 0.00002 -0.00005 0.00015 0.00010 3.62239 R14 2.62082 0.00001 -0.00011 0.00013 0.00002 2.62084 R15 2.04387 -0.00001 -0.00001 -0.00001 -0.00002 2.04385 R16 2.04512 -0.00001 -0.00006 0.00005 -0.00002 2.04510 R17 1.82230 -0.00004 -0.00019 0.00013 -0.00006 1.82224 A1 2.11620 0.00011 -0.00026 0.00080 0.00054 2.11674 A2 2.12008 -0.00003 0.00030 -0.00028 0.00001 2.12009 A3 2.04674 -0.00008 -0.00004 -0.00050 -0.00055 2.04619 A4 2.19117 0.00003 0.00020 -0.00023 -0.00002 2.19115 A5 2.13944 -0.00002 -0.00014 0.00021 0.00008 2.13952 A6 1.95243 -0.00001 -0.00007 0.00002 -0.00005 1.95238 A7 2.09878 -0.00001 -0.00005 0.00001 -0.00004 2.09875 A8 2.12011 0.00005 0.00017 -0.00006 0.00011 2.12022 A9 2.06429 -0.00004 -0.00012 0.00005 -0.00008 2.06422 A10 2.11322 0.00002 0.00006 -0.00000 0.00006 2.11328 A11 2.08455 -0.00001 -0.00002 0.00002 -0.00000 2.08455 A12 2.08540 -0.00001 -0.00004 -0.00002 -0.00006 2.08535 A13 2.08209 -0.00001 0.00001 -0.00007 -0.00006 2.08203 A14 2.09900 0.00000 0.00002 -0.00000 0.00001 2.09901 A15 2.10209 0.00001 -0.00003 0.00007 0.00005 2.10214 A16 2.11038 0.00002 -0.00003 0.00011 0.00008 2.11046 A17 2.08796 -0.00001 0.00002 -0.00006 -0.00004 2.08792 A18 2.08482 -0.00001 0.00001 -0.00005 -0.00004 2.08477 A19 2.08154 -0.00001 0.00003 -0.00009 -0.00007 2.08148 A20 2.10164 0.00001 -0.00003 0.00007 0.00004 2.10167 A21 2.09995 0.00001 0.00001 0.00002 0.00003 2.09997 A22 2.11470 0.00002 0.00005 -0.00000 0.00005 2.11475 A23 2.09562 -0.00001 0.00009 -0.00017 -0.00008 2.09554 A24 2.07267 -0.00001 -0.00014 0.00017 0.00002 2.07269 A25 1.90458 -0.00002 -0.00013 0.00010 -0.00003 1.90455 D1 -3.12874 0.00002 0.00008 0.00048 0.00056 -3.12818 D2 0.03187 -0.00000 -0.00028 0.00036 0.00008 0.03195 D3 0.03307 -0.00000 0.00013 -0.00009 0.00004 0.03311 D4 -3.08951 -0.00003 -0.00023 -0.00021 -0.00044 -3.08995 D5 -2.79213 -0.00001 0.00217 -0.00016 0.00201 -2.79013 D6 0.34702 0.00000 0.00242 0.00012 0.00254 0.34956 D7 0.33220 0.00002 0.00250 -0.00005 0.00244 0.33464 D8 -2.81184 0.00003 0.00274 0.00023 0.00297 -2.80886 D9 0.07391 0.00001 0.00024 -0.00007 0.00017 0.07408 D10 -3.05101 -0.00001 -0.00008 -0.00017 -0.00025 -3.05126 D11 3.12191 0.00000 0.00015 0.00007 0.00022 3.12213 D12 -0.01463 0.00001 0.00026 -0.00006 0.00020 -0.01443 D13 -0.01732 -0.00001 -0.00009 -0.00021 -0.00029 -0.01762 D14 3.12932 -0.00000 0.00002 -0.00034 -0.00031 3.12901 D15 -3.12149 -0.00000 -0.00020 0.00011 -0.00009 -3.12158 D16 0.04129 0.00000 -0.00022 0.00032 0.00011 0.04140 D17 0.01771 0.00001 0.00004 0.00039 0.00043 0.01814 D18 -3.10269 0.00001 0.00003 0.00060 0.00063 -3.10206 D19 0.00589 -0.00000 0.00007 -0.00012 -0.00004 0.00585 D20 -3.13621 0.00000 0.00014 -0.00011 0.00003 -3.13618 D21 -3.14076 -0.00000 -0.00004 0.00001 -0.00002 -3.14078 D22 0.00033 -0.00000 0.00003 0.00002 0.00005 0.00038 D23 0.00570 0.00001 -0.00001 0.00027 0.00026 0.00596 D24 3.13888 0.00000 0.00002 0.00009 0.00011 3.13899 D25 -3.13539 0.00000 -0.00007 0.00026 0.00019 -3.13520 D26 -0.00221 0.00000 -0.00004 0.00008 0.00004 -0.00217 D27 -0.00533 -0.00000 -0.00004 -0.00009 -0.00013 -0.00546 D28 3.12462 -0.00001 0.00004 -0.00033 -0.00028 3.12433 D29 -3.13853 0.00000 -0.00007 0.00009 0.00002 -3.13851 D30 -0.00858 -0.00000 0.00002 -0.00015 -0.00013 -0.00871 D31 -0.00664 -0.00001 0.00003 -0.00025 -0.00022 -0.00686 D32 3.11403 -0.00001 0.00004 -0.00046 -0.00042 3.11361 D33 -3.13660 -0.00000 -0.00006 -0.00001 -0.00007 -3.13667 D34 -0.01593 -0.00001 -0.00005 -0.00022 -0.00027 -0.01619 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.006275 0.001800 NO RMS Displacement 0.001398 0.001200 NO Predicted change in Energy=-2.568771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081683 0.212851 0.200757 2 6 0 0.048114 0.012226 1.516174 3 6 0 1.321208 0.025969 2.265494 4 6 0 1.408931 -0.592471 3.516861 5 6 0 2.603858 -0.609875 4.226436 6 6 0 3.723181 0.002774 3.684892 7 6 0 3.662817 0.636900 2.450463 8 6 0 2.464670 0.648190 1.752050 9 1 0 2.419888 1.167050 0.803376 10 1 0 4.537048 1.126104 2.042828 11 35 0 5.375123 -0.011708 4.657174 12 1 0 2.658062 -1.096340 5.190973 13 1 0 0.533902 -1.068660 3.936654 14 8 0 -1.022243 -0.256907 2.331996 15 1 0 -1.817895 -0.336946 1.793123 16 1 0 -1.053999 0.199612 -0.277092 17 1 0 0.776824 0.376548 -0.431322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336944 0.000000 3 C 2.503231 1.477307 0.000000 4 C 3.723845 2.494039 1.398601 0.000000 5 C 4.908677 3.776819 2.427918 1.389838 0.000000 6 C 5.163364 4.267264 2.790109 2.395476 1.386179 7 C 4.388881 3.785392 2.427053 2.780029 2.414524 8 C 3.013295 2.509946 1.399389 2.401746 2.779332 9 H 2.744359 2.732583 2.155679 3.388355 3.861172 10 H 5.055683 4.654956 3.406098 3.861527 3.393964 11 Br 7.048888 6.184131 4.706993 4.167527 2.867621 12 H 5.841442 4.641648 3.406638 2.148688 1.081627 13 H 3.997267 2.695001 2.147287 1.081045 2.139901 14 O 2.376448 1.372466 2.361398 2.725274 4.106348 15 H 2.419161 1.918492 3.195122 3.667284 5.054444 16 H 1.083472 2.113189 3.483748 4.592113 5.858067 17 H 1.078590 2.111040 2.773460 4.114208 5.099588 6 7 8 9 10 6 C 0.000000 7 C 1.389092 0.000000 8 C 2.395055 1.386890 0.000000 9 H 3.370051 2.130452 1.082221 0.000000 10 H 2.149564 1.081557 2.146556 2.453626 0.000000 11 Br 1.916887 2.867448 4.164847 4.997464 2.971833 12 H 2.147279 3.394709 3.860955 4.942738 4.287267 13 H 3.373849 3.861063 3.383480 4.286347 4.942544 14 O 4.941337 4.771029 3.648849 4.026487 5.736031 15 H 5.864957 5.605236 4.394604 4.604390 6.525961 16 H 6.209469 5.466180 4.086523 3.764470 6.123742 17 H 5.075820 4.086738 2.773036 2.202052 4.563172 11 12 13 14 15 11 Br 0.000000 12 H 2.973851 0.000000 13 H 5.007367 2.467010 0.000000 14 O 6.811231 4.735297 2.378121 0.000000 15 H 7.749069 5.670648 3.265131 0.964288 0.000000 16 H 8.107111 6.734881 4.678205 2.648917 2.270952 17 H 6.869345 6.108900 4.607261 3.357653 3.491389 16 17 16 H 0.000000 17 H 1.845807 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.029914 1.106188 0.274146 2 6 0 3.258876 0.047119 0.007142 3 6 0 1.781673 0.042751 -0.009899 4 6 0 1.079153 -1.159937 0.116951 5 6 0 -0.310485 -1.181640 0.126210 6 6 0 -1.008218 0.009521 0.000523 7 6 0 -0.337863 1.217899 -0.140974 8 6 0 1.048973 1.226804 -0.149398 9 1 0 1.562755 2.169381 -0.286436 10 1 0 -0.890494 2.140664 -0.254414 11 35 0 -2.924995 -0.009652 0.007768 12 1 0 -0.840367 -2.118847 0.230055 13 1 0 1.626387 -2.087177 0.213999 14 8 0 3.776857 -1.193656 -0.268241 15 1 0 4.735413 -1.165349 -0.167139 16 1 0 5.110826 1.034131 0.255448 17 1 0 3.603305 2.062044 0.534338 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7496776 0.3690339 0.3375582 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1728212724 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000029 -0.000001 0.000003 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) = -2958.52911945 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060426 -0.000019288 0.000058554 2 6 -0.000039663 -0.000025072 -0.000024523 3 6 0.000014780 0.000020938 -0.000006270 4 6 -0.000002606 -0.000003283 0.000003883 5 6 0.000009150 -0.000008948 0.000013704 6 6 -0.000021234 0.000008491 -0.000020364 7 6 0.000021841 -0.000001581 0.000013757 8 6 0.000007630 -0.000004109 -0.000004642 9 1 -0.000010141 0.000002799 0.000000370 10 1 -0.000001457 0.000001046 0.000000134 11 35 0.000009048 -0.000001635 0.000006011 12 1 0.000000935 0.000001610 -0.000000312 13 1 0.000000191 -0.000001614 -0.000001667 14 8 0.000023192 0.000018122 -0.000030619 15 1 0.000004139 -0.000003268 0.000006761 16 1 0.000032046 0.000010478 -0.000019673 17 1 0.000012575 0.000005317 0.000004895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060426 RMS 0.000018200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052662 RMS 0.000012213 Search for a local minimum. Step number 13 out of a maximum of 86 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 4 6 5 7 8 9 10 11 12 13 DE= -2.74D-07 DEPred=-2.57D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 5.31D-03 DXMaxT set to 3.57D-01 ITU= 0 1 1 1 -1 1 0 -1 0 0 1 1 0 Eigenvalues --- 0.00274 0.00851 0.01369 0.01736 0.01754 Eigenvalues --- 0.01764 0.01765 0.01765 0.01770 0.01775 Eigenvalues --- 0.01788 0.02312 0.02812 0.03786 0.13080 Eigenvalues --- 0.13612 0.15994 0.16000 0.16007 0.16142 Eigenvalues --- 0.16619 0.17771 0.21994 0.22551 0.23129 Eigenvalues --- 0.24103 0.24999 0.25624 0.26471 0.33038 Eigenvalues --- 0.34712 0.34813 0.34840 0.34850 0.34998 Eigenvalues --- 0.35964 0.38260 0.39336 0.41003 0.41679 Eigenvalues --- 0.41804 0.42242 0.45164 0.49173 0.59728 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 RFO step: Lambda=-7.75967129D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.27344 -0.22404 -0.05077 -0.00933 0.00563 RFO-DIIS coefs: 0.00508 Iteration 1 RMS(Cart)= 0.00052007 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52646 -0.00004 0.00001 -0.00010 -0.00009 2.52636 R2 2.04747 -0.00002 0.00001 -0.00007 -0.00006 2.04741 R3 2.03824 0.00001 -0.00003 0.00005 0.00003 2.03826 R4 2.79171 0.00003 0.00003 0.00008 0.00011 2.79181 R5 2.59358 -0.00004 -0.00023 0.00010 -0.00013 2.59345 R6 2.64297 0.00001 -0.00001 0.00003 0.00002 2.64299 R7 2.64446 0.00001 -0.00000 0.00001 0.00001 2.64447 R8 2.62641 0.00001 -0.00001 0.00002 0.00001 2.62643 R9 2.04288 -0.00000 0.00002 -0.00001 0.00001 2.04288 R10 2.61950 0.00000 -0.00000 0.00000 0.00000 2.61950 R11 2.04398 -0.00000 -0.00001 0.00000 -0.00001 2.04397 R12 2.62500 -0.00001 -0.00002 -0.00001 -0.00003 2.62497 R13 3.62239 0.00001 0.00004 0.00004 0.00008 3.62247 R14 2.62084 0.00001 0.00001 0.00002 0.00004 2.62088 R15 2.04385 -0.00000 -0.00001 0.00000 -0.00001 2.04384 R16 2.04510 0.00000 0.00000 0.00000 0.00000 2.04511 R17 1.82224 -0.00001 -0.00001 -0.00001 -0.00002 1.82222 A1 2.11674 0.00005 0.00018 0.00025 0.00043 2.11717 A2 2.12009 -0.00004 0.00010 -0.00033 -0.00023 2.11986 A3 2.04619 -0.00002 -0.00028 0.00008 -0.00019 2.04600 A4 2.19115 -0.00003 -0.00007 -0.00009 -0.00016 2.19099 A5 2.13952 0.00001 0.00006 0.00004 0.00010 2.13963 A6 1.95238 0.00001 0.00001 0.00005 0.00006 1.95244 A7 2.09875 0.00000 0.00000 0.00000 0.00000 2.09875 A8 2.12022 0.00000 0.00001 -0.00001 0.00001 2.12023 A9 2.06422 -0.00000 -0.00002 0.00001 -0.00001 2.06421 A10 2.11328 0.00000 0.00002 -0.00001 0.00001 2.11329 A11 2.08455 -0.00000 0.00001 -0.00001 -0.00001 2.08454 A12 2.08535 0.00000 -0.00003 0.00002 -0.00000 2.08534 A13 2.08203 -0.00000 -0.00003 -0.00001 -0.00003 2.08200 A14 2.09901 0.00000 0.00000 0.00002 0.00002 2.09904 A15 2.10214 0.00000 0.00003 -0.00002 0.00001 2.10215 A16 2.11046 0.00001 0.00003 0.00003 0.00006 2.11052 A17 2.08792 -0.00001 -0.00001 -0.00003 -0.00004 2.08788 A18 2.08477 -0.00000 -0.00002 0.00000 -0.00002 2.08475 A19 2.08148 -0.00001 -0.00003 -0.00001 -0.00004 2.08144 A20 2.10167 0.00000 0.00001 0.00001 0.00003 2.10170 A21 2.09997 0.00000 0.00001 -0.00000 0.00001 2.09999 A22 2.11475 0.00000 0.00002 -0.00000 0.00001 2.11477 A23 2.09554 -0.00001 -0.00005 -0.00005 -0.00009 2.09545 A24 2.07269 0.00001 0.00003 0.00004 0.00007 2.07277 A25 1.90455 0.00001 0.00001 0.00005 0.00005 1.90460 D1 -3.12818 0.00001 0.00018 0.00007 0.00024 -3.12793 D2 0.03195 0.00000 0.00000 0.00006 0.00007 0.03202 D3 0.03311 -0.00000 0.00001 0.00001 0.00002 0.03313 D4 -3.08995 -0.00001 -0.00016 0.00000 -0.00016 -3.09011 D5 -2.79013 -0.00000 0.00072 0.00020 0.00091 -2.78921 D6 0.34956 -0.00000 0.00081 -0.00012 0.00069 0.35025 D7 0.33464 0.00001 0.00087 0.00020 0.00108 0.33571 D8 -2.80886 0.00000 0.00097 -0.00012 0.00085 -2.80801 D9 0.07408 0.00000 0.00054 -0.00006 0.00048 0.07456 D10 -3.05126 -0.00000 0.00039 -0.00006 0.00032 -3.05094 D11 3.12213 -0.00000 -0.00001 -0.00017 -0.00019 3.12194 D12 -0.01443 -0.00000 -0.00003 -0.00010 -0.00013 -0.01456 D13 -0.01762 0.00000 -0.00011 0.00014 0.00003 -0.01758 D14 3.12901 0.00000 -0.00012 0.00021 0.00009 3.12910 D15 -3.12158 0.00000 0.00003 0.00013 0.00017 -3.12141 D16 0.04140 0.00000 0.00009 0.00022 0.00031 0.04171 D17 0.01814 -0.00000 0.00013 -0.00018 -0.00006 0.01809 D18 -3.10206 0.00000 0.00019 -0.00010 0.00009 -3.10197 D19 0.00585 0.00000 0.00001 -0.00000 0.00000 0.00585 D20 -3.13618 -0.00000 0.00003 -0.00005 -0.00002 -3.13620 D21 -3.14078 -0.00000 0.00002 -0.00007 -0.00005 -3.14083 D22 0.00038 -0.00000 0.00005 -0.00012 -0.00007 0.00031 D23 0.00596 -0.00000 0.00007 -0.00010 -0.00002 0.00594 D24 3.13899 0.00000 0.00004 0.00003 0.00007 3.13906 D25 -3.13520 0.00000 0.00005 -0.00005 0.00000 -3.13520 D26 -0.00217 0.00000 0.00001 0.00008 0.00009 -0.00208 D27 -0.00546 0.00000 -0.00005 0.00005 0.00000 -0.00546 D28 3.12433 -0.00000 -0.00009 0.00008 -0.00001 3.12432 D29 -3.13851 -0.00000 -0.00001 -0.00007 -0.00009 -3.13859 D30 -0.00871 -0.00000 -0.00005 -0.00005 -0.00010 -0.00881 D31 -0.00686 0.00000 -0.00005 0.00009 0.00004 -0.00683 D32 3.11361 -0.00000 -0.00011 -0.00000 -0.00011 3.11351 D33 -3.13667 0.00000 -0.00001 0.00007 0.00005 -3.13662 D34 -0.01619 -0.00000 -0.00007 -0.00002 -0.00010 -0.01629 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.002263 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.873096D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081561 0.212251 0.200749 2 6 0 0.047962 0.012295 1.516245 3 6 0 1.321099 0.026142 2.265601 4 6 0 1.408962 -0.592586 3.516828 5 6 0 2.603948 -0.610090 4.226317 6 6 0 3.723172 0.002762 3.684796 7 6 0 3.662723 0.637155 2.450527 8 6 0 2.464505 0.648511 1.752198 9 1 0 2.419511 1.167638 0.803677 10 1 0 4.536890 1.126512 2.042948 11 35 0 5.375244 -0.011955 4.656935 12 1 0 2.658268 -1.096753 5.190742 13 1 0 0.534001 -1.068967 3.936555 14 8 0 -1.022485 -0.255917 2.332136 15 1 0 -1.818095 -0.336354 1.793283 16 1 0 -1.053593 0.199324 -0.277616 17 1 0 0.777257 0.375350 -0.431085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336895 0.000000 3 C 2.503139 1.477364 0.000000 4 C 3.723681 2.494100 1.398612 0.000000 5 C 4.908502 3.776892 2.427941 1.389846 0.000000 6 C 5.163184 4.267303 2.790093 2.395459 1.386180 7 C 4.388817 3.785476 2.427084 2.780055 2.414551 8 C 3.013266 2.510005 1.399394 2.401753 2.779350 9 H 2.744385 2.732547 2.155630 3.388331 3.861191 10 H 5.055657 4.655037 3.406127 3.861549 3.393988 11 Br 7.048729 6.184210 4.707018 4.167538 2.867626 12 H 5.841249 4.641726 3.406665 2.148706 1.081623 13 H 3.997084 2.695044 2.147295 1.081048 2.139908 14 O 2.376411 1.372397 2.361434 2.725578 4.106626 15 H 2.419231 1.918457 3.195157 3.667446 5.054606 16 H 1.083442 2.113372 3.483835 4.592288 5.858171 17 H 1.078603 2.110870 2.773053 4.113633 5.098950 6 7 8 9 10 6 C 0.000000 7 C 1.389075 0.000000 8 C 2.395030 1.386910 0.000000 9 H 3.370061 2.130517 1.082224 0.000000 10 H 2.149562 1.081554 2.146579 2.453727 0.000000 11 Br 1.916928 2.867457 4.164867 4.997539 2.971847 12 H 2.147284 3.394724 3.860969 4.942754 4.287276 13 H 3.373840 3.861092 3.383488 4.286312 4.942570 14 O 4.941444 4.771035 3.648756 4.026168 5.735974 15 H 5.865020 5.605271 4.394578 4.604196 6.525960 16 H 6.209415 5.466086 4.086432 3.764210 6.123577 17 H 5.075206 4.086337 2.772751 2.202126 4.562886 11 12 13 14 15 11 Br 0.000000 12 H 2.973835 0.000000 13 H 5.007380 2.467036 0.000000 14 O 6.811398 4.735671 2.378626 0.000000 15 H 7.749185 5.670870 3.265378 0.964276 0.000000 16 H 8.107057 6.735033 4.678489 2.649343 2.271572 17 H 6.868729 6.108211 4.606681 3.357523 3.491445 16 17 16 H 0.000000 17 H 1.845684 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.029734 1.106082 0.274939 2 6 0 3.258945 0.047069 0.007238 3 6 0 1.781689 0.042693 -0.010021 4 6 0 1.079142 -1.159955 0.117181 5 6 0 -0.310503 -1.181645 0.126463 6 6 0 -1.008187 0.009511 0.000438 7 6 0 -0.337862 1.217847 -0.141389 8 6 0 1.048994 1.226721 -0.149807 9 1 0 1.562867 2.169200 -0.287199 10 1 0 -0.890483 2.140581 -0.255099 11 35 0 -2.925005 -0.009644 0.007822 12 1 0 -0.840413 -2.118804 0.230562 13 1 0 1.626368 -2.087172 0.214537 14 8 0 3.777028 -1.193416 -0.268914 15 1 0 4.735529 -1.165238 -0.167372 16 1 0 5.110662 1.034720 0.256296 17 1 0 3.602684 2.061639 0.535562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7496507 0.3690265 0.3375602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1701314159 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000002 -0.000005 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) = -2958.52911950 A.U. after 8 cycles NFock= 8 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010156 0.000002394 -0.000011188 2 6 -0.000002070 0.000001975 0.000004218 3 6 0.000012573 -0.000004391 -0.000008655 4 6 -0.000005147 0.000000107 0.000000780 5 6 -0.000002146 -0.000000030 0.000001402 6 6 0.000000278 -0.000000724 -0.000005053 7 6 0.000000957 -0.000001245 0.000003227 8 6 -0.000004691 0.000005688 0.000001248 9 1 -0.000001391 0.000000640 -0.000000252 10 1 -0.000000218 0.000001147 -0.000000364 11 35 0.000000511 0.000000792 0.000001786 12 1 0.000000996 -0.000000643 0.000000005 13 1 -0.000002095 0.000000135 -0.000000466 14 8 0.000006880 -0.000003621 0.000010608 15 1 -0.000005836 -0.000001174 -0.000002195 16 1 0.000002178 0.000000095 0.000001177 17 1 0.000009375 -0.000001143 0.000003722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012573 RMS 0.000004378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014956 RMS 0.000003569 Search for a local minimum. Step number 14 out of a maximum of 86 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 4 6 5 7 8 9 10 11 12 13 14 DE= -4.12D-08 DEPred=-3.87D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.06D-03 DXMaxT set to 3.57D-01 ITU= 0 0 1 1 1 -1 1 0 -1 0 0 1 1 0 Eigenvalues --- 0.00268 0.00860 0.01409 0.01732 0.01743 Eigenvalues --- 0.01764 0.01765 0.01765 0.01769 0.01777 Eigenvalues --- 0.01800 0.02314 0.02812 0.03876 0.12306 Eigenvalues --- 0.13598 0.15994 0.15999 0.16008 0.16141 Eigenvalues --- 0.16305 0.17752 0.21991 0.22398 0.23096 Eigenvalues --- 0.24103 0.24996 0.25715 0.27230 0.33265 Eigenvalues --- 0.34638 0.34813 0.34831 0.34849 0.35007 Eigenvalues --- 0.35885 0.38265 0.39399 0.41144 0.41635 Eigenvalues --- 0.41815 0.42133 0.45817 0.48843 0.61563 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 RFO step: Lambda=-3.66067702D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.87987 0.22741 -0.10729 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009470 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00001 -0.00002 0.00002 0.00000 2.52637 R2 2.04741 -0.00000 0.00000 -0.00001 -0.00001 2.04740 R3 2.03826 0.00001 -0.00001 0.00002 0.00001 2.03828 R4 2.79181 -0.00000 -0.00000 0.00000 0.00000 2.79181 R5 2.59345 0.00001 -0.00003 0.00003 0.00000 2.59346 R6 2.64299 -0.00000 -0.00000 0.00000 0.00000 2.64299 R7 2.64447 -0.00000 0.00000 -0.00001 -0.00001 2.64447 R8 2.62643 -0.00000 -0.00000 0.00000 0.00000 2.62643 R9 2.04288 0.00000 0.00000 0.00000 0.00000 2.04289 R10 2.61950 0.00000 -0.00000 0.00001 0.00001 2.61951 R11 2.04397 0.00000 -0.00000 0.00000 0.00000 2.04397 R12 2.62497 -0.00000 -0.00000 0.00000 -0.00000 2.62497 R13 3.62247 0.00000 0.00000 0.00001 0.00001 3.62248 R14 2.62088 0.00000 -0.00000 0.00001 0.00001 2.62089 R15 2.04384 0.00000 -0.00000 0.00000 0.00000 2.04384 R16 2.04511 0.00000 -0.00000 0.00000 0.00000 2.04511 R17 1.82222 0.00001 -0.00000 0.00001 0.00001 1.82223 A1 2.11717 0.00001 0.00001 0.00006 0.00007 2.11724 A2 2.11986 -0.00001 0.00003 -0.00012 -0.00009 2.11977 A3 2.04600 0.00001 -0.00004 0.00006 0.00002 2.04602 A4 2.19099 -0.00001 0.00002 -0.00005 -0.00003 2.19096 A5 2.13963 0.00001 -0.00000 0.00005 0.00005 2.13968 A6 1.95244 -0.00001 -0.00001 -0.00001 -0.00002 1.95242 A7 2.09875 -0.00001 -0.00000 -0.00003 -0.00003 2.09872 A8 2.12023 0.00000 0.00001 0.00000 0.00002 2.12024 A9 2.06421 0.00001 -0.00001 0.00002 0.00002 2.06422 A10 2.11329 -0.00000 0.00001 -0.00001 -0.00001 2.11328 A11 2.08454 -0.00000 0.00000 -0.00001 -0.00000 2.08454 A12 2.08534 0.00000 -0.00001 0.00002 0.00001 2.08536 A13 2.08200 -0.00000 -0.00000 -0.00000 -0.00001 2.08199 A14 2.09904 0.00000 -0.00000 0.00001 0.00001 2.09904 A15 2.10215 -0.00000 0.00000 -0.00001 -0.00000 2.10215 A16 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A17 2.08788 -0.00000 0.00000 -0.00001 -0.00001 2.08787 A18 2.08475 0.00000 -0.00000 0.00000 0.00000 2.08475 A19 2.08144 -0.00000 -0.00000 -0.00000 -0.00000 2.08143 A20 2.10170 0.00000 0.00000 0.00001 0.00001 2.10171 A21 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09999 A22 2.11477 -0.00000 0.00000 -0.00001 -0.00001 2.11476 A23 2.09545 0.00000 0.00000 -0.00001 -0.00001 2.09544 A24 2.07277 0.00000 -0.00001 0.00002 0.00002 2.07279 A25 1.90460 0.00000 -0.00001 0.00002 0.00001 1.90461 D1 -3.12793 -0.00000 0.00003 -0.00001 0.00002 -3.12791 D2 0.03202 0.00000 0.00000 0.00002 0.00002 0.03204 D3 0.03313 0.00000 0.00000 0.00005 0.00005 0.03318 D4 -3.09011 0.00000 -0.00003 0.00009 0.00006 -3.09005 D5 -2.78921 -0.00000 0.00011 -0.00003 0.00007 -2.78914 D6 0.35025 0.00000 0.00019 0.00003 0.00022 0.35046 D7 0.33571 -0.00000 0.00013 -0.00006 0.00007 0.33578 D8 -2.80801 0.00000 0.00022 -0.00000 0.00022 -2.80780 D9 0.07456 -0.00000 -0.00004 0.00007 0.00003 0.07459 D10 -3.05094 0.00000 -0.00007 0.00010 0.00004 -3.05090 D11 3.12194 0.00000 0.00005 0.00000 0.00005 3.12199 D12 -0.01456 0.00000 0.00004 0.00001 0.00004 -0.01452 D13 -0.01758 -0.00000 -0.00004 -0.00006 -0.00010 -0.01768 D14 3.12910 -0.00000 -0.00004 -0.00006 -0.00010 3.12900 D15 -3.12141 -0.00000 -0.00003 0.00000 -0.00003 -3.12144 D16 0.04171 -0.00000 -0.00003 -0.00003 -0.00005 0.04166 D17 0.01809 0.00000 0.00005 0.00006 0.00012 0.01820 D18 -3.10197 0.00000 0.00006 0.00004 0.00009 -3.10188 D19 0.00585 0.00000 -0.00001 0.00002 0.00001 0.00586 D20 -3.13620 0.00000 0.00001 0.00001 0.00002 -3.13618 D21 -3.14083 0.00000 0.00000 0.00002 0.00002 -3.14081 D22 0.00031 0.00000 0.00001 0.00001 0.00002 0.00033 D23 0.00594 0.00000 0.00003 0.00002 0.00005 0.00599 D24 3.13906 -0.00000 0.00000 -0.00003 -0.00003 3.13903 D25 -3.13520 0.00000 0.00002 0.00003 0.00005 -3.13515 D26 -0.00208 -0.00000 -0.00001 -0.00002 -0.00003 -0.00211 D27 -0.00546 -0.00000 -0.00001 -0.00002 -0.00003 -0.00549 D28 3.12432 -0.00000 -0.00003 -0.00003 -0.00006 3.12427 D29 -3.13859 0.00000 0.00001 0.00003 0.00004 -3.13855 D30 -0.00881 0.00000 -0.00000 0.00002 0.00002 -0.00879 D31 -0.00683 -0.00000 -0.00003 -0.00002 -0.00005 -0.00688 D32 3.11351 -0.00000 -0.00003 0.00000 -0.00003 3.11348 D33 -3.13662 -0.00000 -0.00001 -0.00002 -0.00003 -3.13665 D34 -0.01629 0.00000 -0.00002 0.00001 -0.00001 -0.01630 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000464 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-3.145248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0786 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4774 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3724 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3898 -DE/DX = 0.0 ! ! R9 R(4,13) 1.081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3891 -DE/DX = 0.0 ! ! R13 R(6,11) 1.9169 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3869 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9643 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.305 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.459 -DE/DX = 0.0 ! ! A3 A(16,1,17) 117.2271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.5347 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.5916 -DE/DX = 0.0 ! ! A6 A(3,2,14) 111.8666 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2494 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4801 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.2704 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0824 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.4356 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2896 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.2659 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.4445 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.9238 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.6268 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.4476 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2576 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4186 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.3204 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1674 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.0606 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7609 -DE/DX = 0.0 ! ! A25 A(2,14,15) 109.1255 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.2174 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) 1.8344 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 1.898 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -177.0502 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -159.8101 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 20.0676 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 19.235 -DE/DX = 0.0 ! ! D8 D(14,2,3,8) -160.8873 -DE/DX = 0.0 ! ! D9 D(1,2,14,15) 4.272 -DE/DX = 0.0 ! ! D10 D(3,2,14,15) -174.8058 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.8743 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) -0.8344 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -1.0073 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 179.284 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -178.8438 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 2.39 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 1.0362 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -177.73 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.3352 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.6909 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9563 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0176 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3403 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8547 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.6336 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.1191 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3129 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.0105 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.8282 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.5048 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.3911 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 178.3907 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.7152 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.9333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081561 0.212251 0.200749 2 6 0 0.047962 0.012295 1.516245 3 6 0 1.321099 0.026142 2.265601 4 6 0 1.408962 -0.592586 3.516828 5 6 0 2.603948 -0.610090 4.226317 6 6 0 3.723172 0.002762 3.684796 7 6 0 3.662723 0.637155 2.450527 8 6 0 2.464505 0.648511 1.752198 9 1 0 2.419511 1.167638 0.803677 10 1 0 4.536890 1.126512 2.042948 11 35 0 5.375244 -0.011955 4.656935 12 1 0 2.658268 -1.096753 5.190742 13 1 0 0.534001 -1.068967 3.936555 14 8 0 -1.022485 -0.255917 2.332136 15 1 0 -1.818095 -0.336354 1.793283 16 1 0 -1.053593 0.199324 -0.277616 17 1 0 0.777257 0.375350 -0.431085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336895 0.000000 3 C 2.503139 1.477364 0.000000 4 C 3.723681 2.494100 1.398612 0.000000 5 C 4.908502 3.776892 2.427941 1.389846 0.000000 6 C 5.163184 4.267303 2.790093 2.395459 1.386180 7 C 4.388817 3.785476 2.427084 2.780055 2.414551 8 C 3.013266 2.510005 1.399394 2.401753 2.779350 9 H 2.744385 2.732547 2.155630 3.388331 3.861191 10 H 5.055657 4.655037 3.406127 3.861549 3.393988 11 Br 7.048729 6.184210 4.707018 4.167538 2.867626 12 H 5.841249 4.641726 3.406665 2.148706 1.081623 13 H 3.997084 2.695044 2.147295 1.081048 2.139908 14 O 2.376411 1.372397 2.361434 2.725578 4.106626 15 H 2.419231 1.918457 3.195157 3.667446 5.054606 16 H 1.083442 2.113372 3.483835 4.592288 5.858171 17 H 1.078603 2.110870 2.773053 4.113633 5.098950 6 7 8 9 10 6 C 0.000000 7 C 1.389075 0.000000 8 C 2.395030 1.386910 0.000000 9 H 3.370061 2.130517 1.082224 0.000000 10 H 2.149562 1.081554 2.146579 2.453727 0.000000 11 Br 1.916928 2.867457 4.164867 4.997539 2.971847 12 H 2.147284 3.394724 3.860969 4.942754 4.287276 13 H 3.373840 3.861092 3.383488 4.286312 4.942570 14 O 4.941444 4.771035 3.648756 4.026168 5.735974 15 H 5.865020 5.605271 4.394578 4.604196 6.525960 16 H 6.209415 5.466086 4.086432 3.764210 6.123577 17 H 5.075206 4.086337 2.772751 2.202126 4.562886 11 12 13 14 15 11 Br 0.000000 12 H 2.973835 0.000000 13 H 5.007380 2.467036 0.000000 14 O 6.811398 4.735671 2.378626 0.000000 15 H 7.749185 5.670870 3.265378 0.964276 0.000000 16 H 8.107057 6.735033 4.678489 2.649343 2.271572 17 H 6.868729 6.108211 4.606681 3.357523 3.491445 16 17 16 H 0.000000 17 H 1.845684 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.029734 1.106082 0.274939 2 6 0 3.258945 0.047069 0.007238 3 6 0 1.781689 0.042693 -0.010021 4 6 0 1.079142 -1.159955 0.117181 5 6 0 -0.310503 -1.181645 0.126463 6 6 0 -1.008187 0.009511 0.000438 7 6 0 -0.337862 1.217847 -0.141389 8 6 0 1.048994 1.226721 -0.149807 9 1 0 1.562867 2.169200 -0.287199 10 1 0 -0.890483 2.140581 -0.255099 11 35 0 -2.925005 -0.009644 0.007822 12 1 0 -0.840413 -2.118804 0.230562 13 1 0 1.626368 -2.087172 0.214537 14 8 0 3.777028 -1.193416 -0.268914 15 1 0 4.735529 -1.165238 -0.167372 16 1 0 5.110662 1.034720 0.256296 17 1 0 3.602684 2.061639 0.535562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7496507 0.3690265 0.3375602 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82093 -62.47514 -56.29497 -56.29109 -56.29098 Alpha occ. eigenvalues -- -19.16652 -10.25112 -10.23856 -10.20080 -10.19390 Alpha occ. eigenvalues -- -10.19329 -10.19252 -10.18980 -10.16674 -8.69360 Alpha occ. eigenvalues -- -6.52463 -6.51220 -6.51189 -2.63501 -2.63137 Alpha occ. eigenvalues -- -2.63120 -2.62126 -2.62124 -1.07677 -0.88938 Alpha occ. eigenvalues -- -0.82459 -0.77845 -0.76971 -0.72817 -0.65154 Alpha occ. eigenvalues -- -0.62626 -0.59434 -0.53628 -0.51247 -0.47749 Alpha occ. eigenvalues -- -0.47012 -0.46294 -0.44450 -0.42226 -0.40692 Alpha occ. eigenvalues -- -0.39296 -0.38882 -0.36786 -0.36453 -0.32447 Alpha occ. eigenvalues -- -0.29607 -0.27627 -0.27084 -0.23274 Alpha virt. eigenvalues -- -0.05401 -0.03095 -0.01965 -0.00778 0.00595 Alpha virt. eigenvalues -- 0.01722 0.02520 0.03104 0.03535 0.04602 Alpha virt. eigenvalues -- 0.04738 0.05731 0.06306 0.06768 0.07671 Alpha virt. eigenvalues -- 0.08421 0.08596 0.09258 0.09837 0.10925 Alpha virt. eigenvalues -- 0.11655 0.11982 0.13351 0.13498 0.13815 Alpha virt. eigenvalues -- 0.14393 0.15162 0.15602 0.16078 0.16422 Alpha virt. eigenvalues -- 0.17242 0.17957 0.18054 0.18261 0.18720 Alpha virt. eigenvalues -- 0.20140 0.20516 0.21009 0.21313 0.21676 Alpha virt. eigenvalues -- 0.22260 0.22973 0.23627 0.24696 0.24991 Alpha virt. eigenvalues -- 0.25470 0.26338 0.27644 0.28170 0.28795 Alpha virt. eigenvalues -- 0.29168 0.29936 0.30269 0.31893 0.32442 Alpha virt. eigenvalues -- 0.33785 0.34375 0.35873 0.36738 0.37632 Alpha virt. eigenvalues -- 0.38709 0.39669 0.42039 0.42977 0.43888 Alpha virt. eigenvalues -- 0.46559 0.47842 0.48948 0.49726 0.50523 Alpha virt. eigenvalues -- 0.51605 0.52370 0.53157 0.54108 0.54942 Alpha virt. eigenvalues -- 0.55702 0.55809 0.56907 0.57462 0.58217 Alpha virt. eigenvalues -- 0.60494 0.61063 0.62145 0.62599 0.63489 Alpha virt. eigenvalues -- 0.64315 0.65031 0.65721 0.66715 0.68306 Alpha virt. eigenvalues -- 0.68702 0.69116 0.70814 0.71713 0.72466 Alpha virt. eigenvalues -- 0.75264 0.75644 0.75981 0.77365 0.77822 Alpha virt. eigenvalues -- 0.79038 0.79879 0.81379 0.82598 0.83893 Alpha virt. eigenvalues -- 0.85031 0.86154 0.86732 0.88440 0.88710 Alpha virt. eigenvalues -- 0.89124 0.91530 0.92516 0.96094 0.98180 Alpha virt. eigenvalues -- 1.01652 1.03825 1.06164 1.06823 1.07528 Alpha virt. eigenvalues -- 1.09482 1.11520 1.13632 1.14595 1.16178 Alpha virt. eigenvalues -- 1.17482 1.18428 1.20511 1.23544 1.25417 Alpha virt. eigenvalues -- 1.27525 1.28913 1.29682 1.30407 1.32489 Alpha virt. eigenvalues -- 1.33849 1.34567 1.35959 1.39868 1.41039 Alpha virt. eigenvalues -- 1.44621 1.46640 1.48884 1.51653 1.53280 Alpha virt. eigenvalues -- 1.55674 1.57631 1.60572 1.63887 1.68227 Alpha virt. eigenvalues -- 1.71578 1.72287 1.73136 1.75403 1.76735 Alpha virt. eigenvalues -- 1.77204 1.78126 1.82492 1.83309 1.85499 Alpha virt. eigenvalues -- 1.87775 1.91181 1.93760 1.98720 1.99162 Alpha virt. eigenvalues -- 2.00268 2.04136 2.09574 2.11662 2.14066 Alpha virt. eigenvalues -- 2.14825 2.17706 2.20153 2.26415 2.27772 Alpha virt. eigenvalues -- 2.30025 2.34909 2.36689 2.41322 2.48393 Alpha virt. eigenvalues -- 2.49242 2.52039 2.55985 2.62825 2.64010 Alpha virt. eigenvalues -- 2.64830 2.72835 2.73942 2.75400 2.77352 Alpha virt. eigenvalues -- 2.78950 2.80004 2.81448 2.83692 2.85437 Alpha virt. eigenvalues -- 2.90217 2.92982 2.93997 2.95513 2.97309 Alpha virt. eigenvalues -- 2.99656 3.05392 3.07321 3.08885 3.10479 Alpha virt. eigenvalues -- 3.12445 3.17184 3.18373 3.20618 3.21610 Alpha virt. eigenvalues -- 3.27164 3.27586 3.28664 3.32253 3.32782 Alpha virt. eigenvalues -- 3.35458 3.36605 3.38427 3.41734 3.43649 Alpha virt. eigenvalues -- 3.44512 3.49622 3.50510 3.53320 3.53473 Alpha virt. eigenvalues -- 3.56046 3.56931 3.57483 3.59021 3.60039 Alpha virt. eigenvalues -- 3.60948 3.62792 3.64213 3.67347 3.68175 Alpha virt. eigenvalues -- 3.70785 3.75685 3.75999 3.79591 3.82089 Alpha virt. eigenvalues -- 3.83682 3.89759 3.90277 3.92140 3.95212 Alpha virt. eigenvalues -- 3.98910 4.01103 4.07530 4.11022 4.14302 Alpha virt. eigenvalues -- 4.21470 4.43045 4.52326 4.59038 4.70378 Alpha virt. eigenvalues -- 4.81159 5.00987 5.04775 5.27104 5.55927 Alpha virt. eigenvalues -- 5.92773 6.19446 6.24065 6.24593 6.40421 Alpha virt. eigenvalues -- 6.42639 6.84688 6.94759 6.98385 7.01302 Alpha virt. eigenvalues -- 7.27672 7.32211 7.56388 7.69349 7.86639 Alpha virt. eigenvalues -- 23.62910 23.86791 23.99850 24.03055 24.05173 Alpha virt. eigenvalues -- 24.10979 24.14719 24.21849 48.11488 49.97441 Alpha virt. eigenvalues -- 289.77170 289.90441 290.097161020.95432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.890213 0.294893 -0.517675 0.108844 -0.092920 0.005261 2 C 0.294893 7.602849 -2.306166 0.450638 -0.237338 -0.303076 3 C -0.517675 -2.306166 8.957303 -1.410156 0.804434 -0.582604 4 C 0.108844 0.450638 -1.410156 10.698088 -2.653985 0.418712 5 C -0.092920 -0.237338 0.804434 -2.653985 8.551056 -0.119024 6 C 0.005261 -0.303076 -0.582604 0.418712 -0.119024 6.026106 7 C 0.080519 0.683194 -0.356044 -0.510037 -0.184391 -0.084168 8 C -0.061510 -0.650321 0.778762 -1.652096 -0.042408 0.297380 9 H -0.005156 0.036267 -0.098138 -0.009797 0.002309 0.016619 10 H 0.000793 -0.007415 0.033950 0.000984 -0.008185 -0.083662 11 Br 0.000244 -0.004241 0.050537 0.039516 0.109873 -0.220307 12 H 0.000426 -0.000629 0.028602 -0.034017 0.443654 -0.090738 13 H 0.001904 -0.033743 -0.053473 0.408347 -0.023270 0.032477 14 O -0.058991 0.125595 -0.001041 0.049351 -0.012485 0.002438 15 H -0.052801 0.114235 -0.070549 0.027211 -0.008703 -0.001074 16 H 0.423653 -0.059248 0.003404 0.003257 0.003766 -0.000472 17 H 0.353700 -0.034769 0.033177 -0.003681 -0.001011 0.000582 7 8 9 10 11 12 1 C 0.080519 -0.061510 -0.005156 0.000793 0.000244 0.000426 2 C 0.683194 -0.650321 0.036267 -0.007415 -0.004241 -0.000629 3 C -0.356044 0.778762 -0.098138 0.033950 0.050537 0.028602 4 C -0.510037 -1.652096 -0.009797 0.000984 0.039516 -0.034017 5 C -0.184391 -0.042408 0.002309 -0.008185 0.109873 0.443654 6 C -0.084168 0.297380 0.016619 -0.083662 -0.220307 -0.090738 7 C 7.584640 -1.261353 -0.020998 0.427619 0.111226 0.000529 8 C -1.261353 9.014823 0.409886 -0.025366 0.041524 -0.009442 9 H -0.020998 0.409886 0.581105 -0.006065 -0.000428 0.000079 10 H 0.427619 -0.025366 -0.006065 0.558690 -0.005009 -0.000014 11 Br 0.111226 0.041524 -0.000428 -0.005009 34.945079 -0.005557 12 H 0.000529 -0.009442 0.000079 -0.000014 -0.005557 0.558146 13 H -0.005569 0.014897 -0.000414 0.000054 -0.000437 -0.005620 14 O -0.005874 -0.048887 0.000001 0.000041 0.000071 0.000103 15 H 0.003177 -0.009369 -0.000063 -0.000001 -0.000014 -0.000006 16 H 0.001043 -0.001322 -0.000163 -0.000001 -0.000003 -0.000001 17 H 0.000713 0.009459 0.002907 0.000019 0.000013 0.000001 13 14 15 16 17 1 C 0.001904 -0.058991 -0.052801 0.423653 0.353700 2 C -0.033743 0.125595 0.114235 -0.059248 -0.034769 3 C -0.053473 -0.001041 -0.070549 0.003404 0.033177 4 C 0.408347 0.049351 0.027211 0.003257 -0.003681 5 C -0.023270 -0.012485 -0.008703 0.003766 -0.001011 6 C 0.032477 0.002438 -0.001074 -0.000472 0.000582 7 C -0.005569 -0.005874 0.003177 0.001043 0.000713 8 C 0.014897 -0.048887 -0.009369 -0.001322 0.009459 9 H -0.000414 0.000001 -0.000063 -0.000163 0.002907 10 H 0.000054 0.000041 -0.000001 -0.000001 0.000019 11 Br -0.000437 0.000071 -0.000014 -0.000003 0.000013 12 H -0.005620 0.000103 -0.000006 -0.000001 0.000001 13 H 0.548957 0.001206 -0.001133 -0.000011 0.000011 14 O 0.001206 8.163998 0.223403 -0.012394 0.009722 15 H -0.001133 0.223403 0.493816 0.008250 0.000036 16 H -0.000011 -0.012394 0.008250 0.586194 -0.035641 17 H 0.000011 0.009722 0.000036 -0.035641 0.573281 Mulliken charges: 1 1 C -0.371396 2 C 0.329274 3 C 0.705677 4 C 0.068823 5 C -0.531372 6 C 0.685551 7 C -0.464226 8 C -0.804659 9 H 0.092049 10 H 0.113568 11 Br -0.062087 12 H 0.114484 13 H 0.115815 14 O -0.436256 15 H 0.273586 16 H 0.079689 17 H 0.091481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200227 2 C 0.329274 3 C 0.705677 4 C 0.184638 5 C -0.416888 6 C 0.685551 7 C -0.350658 8 C -0.712610 11 Br -0.062087 14 O -0.162671 Electronic spatial extent (au): = 2875.7577 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5178 Y= 0.3579 Z= 0.2344 Tot= 2.5539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1145 YY= -66.4707 ZZ= -76.0952 XY= -0.3633 XZ= 0.8328 YZ= -0.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7790 YY= 1.4228 ZZ= -8.2017 XY= -0.3633 XZ= 0.8328 YZ= -0.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0171 YYY= -2.1602 ZZZ= -1.7878 XYY= -25.2357 XXY= -12.3989 XXZ= 1.7529 XZZ= -34.1887 YZZ= -2.7973 YYZ= 1.4817 XYZ= 0.2440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2264.6237 YYYY= -416.1968 ZZZZ= -101.5563 XXXY= -104.3266 XXXZ= -3.0019 YYYX= -12.4348 YYYZ= -2.7598 ZZZX= -8.9808 ZZZY= 0.7920 XXYY= -538.3525 XXZZ= -529.5567 YYZZ= -98.5898 XXYZ= 2.4842 YYXZ= 5.2666 ZZXY= -10.5211 N-N= 6.871701314159D+02 E-N=-8.422341583294D+03 KE= 2.954136976724D+03 B after Tr= 0.105154 -0.111832 -0.027487 Rot= 0.999682 0.021448 0.003388 0.012819 Ang= 2.89 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,7,B7,6,A6,5,D5,0 H,8,B8,7,A7,6,D6,0 H,7,B9,6,A8,5,D7,0 Br,6,B10,5,A9,4,D8,0 H,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,3,A12,4,D11,0 H,14,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.33689453 B2=1.47736359 B3=1.39861202 B4=1.38984596 B5=1.38618031 B6=1.38907458 B7=1.38690989 B8=1.08222383 B9=1.08155397 B10=1.91692765 B11=1.0816232 B12=1.08104785 B13=1.37239696 B14=0.96427585 B15=1.08344175 B16=1.07860322 A1=125.53465411 A2=120.2493999 A3=121.08244832 A4=119.28959817 A5=120.9238422 A6=119.25757632 A7=118.76085141 A8=120.41855915 A9=119.62679359 A10=120.26592602 A11=119.43556401 A12=111.86660106 A13=109.12553085 A14=121.30500597 A15=121.45896252 D1=-159.81013497 D2=178.8742584 D3=0.33521584 D4=0.34027364 D5=-0.31286107 D6=178.39071458 D7=179.01050824 D8=179.85473859 D9=-179.69085218 D10=179.28403923 D11=19.23501856 D12=-174.80578864 D13=-179.21739446 D14=1.89797249 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\14-J an-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 4'-bromoacetopheno ne enol 1\\0,1\C,-0.0815614298,0.2122506681,0.2007494518\C,0.047962217 6,0.0122953396,1.5162449717\C,1.3210990734,0.0261419817,2.2656006833\C ,1.4089617289,-0.5925863907,3.5168284528\C,2.6039478146,-0.6100899753, 4.2263167714\C,3.7231722354,0.0027624108,3.6847962253\C,3.6627234007,0 .6371546292,2.4505269479\C,2.4645054159,0.6485107853,1.7521976989\H,2. 4195110078,1.167638195,0.8036774599\H,4.5368902878,1.1265122217,2.0429 482516\Br,5.3752441032,-0.0119554368,4.6569348687\H,2.6582681218,-1.09 67532331,5.1907424668\H,0.534001374,-1.0689667448,3.9365552441\O,-1.02 24850337,-0.2559165405,2.332136201\H,-1.8180949037,-0.3363543126,1.793 2831518\H,-1.0535929132,0.1993239482,-0.2776162318\H,0.7772566066,0.37 53502692,-0.4310851818\\Version=ES64L-G16RevC.01\State=1-A\HF=-2958.52 91195\RMSD=7.012e-09\RMSF=4.378e-06\Dipole=-0.7741222,-0.0248327,-0.64 00762\Quadrupole=3.5821589,-4.3125104,0.7303515,2.174154,2.5065704,-2. 4098853\PG=C01 [X(C8H7Br1O1)]\\@ The archive entry for this job was punched. E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 1 hours 49 minutes 31.7 seconds. Elapsed time: 0 days 1 hours 49 minutes 53.4 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 08:31:40 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/199216/Gau-1654116.chk" ----------------------------------- C8H7OBr 4'-bromoacetophenone enol 1 ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0815614298,0.2122506681,0.2007494518 C,0,0.0479622176,0.0122953396,1.5162449717 C,0,1.3210990734,0.0261419817,2.2656006833 C,0,1.4089617289,-0.5925863907,3.5168284528 C,0,2.6039478146,-0.6100899753,4.2263167714 C,0,3.7231722354,0.0027624108,3.6847962253 C,0,3.6627234007,0.6371546292,2.4505269479 C,0,2.4645054159,0.6485107853,1.7521976989 H,0,2.4195110078,1.167638195,0.8036774599 H,0,4.5368902878,1.1265122217,2.0429482516 Br,0,5.3752441032,-0.0119554368,4.6569348687 H,0,2.6582681218,-1.0967532331,5.1907424668 H,0,0.534001374,-1.0689667448,3.9365552441 O,0,-1.0224850337,-0.2559165405,2.332136201 H,0,-1.8180949037,-0.3363543126,1.7932831518 H,0,-1.0535929132,0.1993239482,-0.2776162318 H,0,0.7772566066,0.3753502692,-0.4310851818 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0834 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0786 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4774 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.3724 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3986 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3994 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3898 calculate D2E/DX2 analytically ! ! R9 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3862 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.0816 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3891 calculate D2E/DX2 analytically ! ! R13 R(6,11) 1.9169 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.3869 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0816 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.0822 calculate D2E/DX2 analytically ! ! R17 R(14,15) 0.9643 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 121.305 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 121.459 calculate D2E/DX2 analytically ! ! A3 A(16,1,17) 117.2271 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 125.5347 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 122.5916 calculate D2E/DX2 analytically ! ! A6 A(3,2,14) 111.8666 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.2494 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 121.4801 calculate D2E/DX2 analytically ! ! A9 A(4,3,8) 118.2704 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.0824 calculate D2E/DX2 analytically ! ! A11 A(3,4,13) 119.4356 calculate D2E/DX2 analytically ! ! A12 A(5,4,13) 119.4814 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.2896 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 120.2659 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 120.4445 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.9238 calculate D2E/DX2 analytically ! ! A17 A(5,6,11) 119.6268 calculate D2E/DX2 analytically ! ! A18 A(7,6,11) 119.4476 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 119.2576 calculate D2E/DX2 analytically ! ! A20 A(6,7,10) 120.4186 calculate D2E/DX2 analytically ! ! A21 A(8,7,10) 120.3204 calculate D2E/DX2 analytically ! ! A22 A(3,8,7) 121.1674 calculate D2E/DX2 analytically ! ! A23 A(3,8,9) 120.0606 calculate D2E/DX2 analytically ! ! A24 A(7,8,9) 118.7609 calculate D2E/DX2 analytically ! ! A25 A(2,14,15) 109.1255 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -179.2174 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,14) 1.8344 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 1.898 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,14) -177.0502 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,4) -159.8101 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) 20.0676 calculate D2E/DX2 analytically ! ! D7 D(14,2,3,4) 19.235 calculate D2E/DX2 analytically ! ! D8 D(14,2,3,8) -160.8873 calculate D2E/DX2 analytically ! ! D9 D(1,2,14,15) 4.272 calculate D2E/DX2 analytically ! ! D10 D(3,2,14,15) -174.8058 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 178.8743 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) -0.8344 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) -1.0073 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 179.284 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) -178.8438 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 2.39 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 1.0362 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -177.73 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.3352 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) -179.6909 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.9563 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0176 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.3403 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.8547 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) -179.6336 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -0.1191 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.3129 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 179.0105 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) -179.8282 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) -0.5048 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) -0.3911 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 178.3907 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) -179.7152 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) -0.9333 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.081561 0.212251 0.200749 2 6 0 0.047962 0.012295 1.516245 3 6 0 1.321099 0.026142 2.265601 4 6 0 1.408962 -0.592586 3.516828 5 6 0 2.603948 -0.610090 4.226317 6 6 0 3.723172 0.002762 3.684796 7 6 0 3.662723 0.637155 2.450527 8 6 0 2.464505 0.648511 1.752198 9 1 0 2.419511 1.167638 0.803677 10 1 0 4.536890 1.126512 2.042948 11 35 0 5.375244 -0.011955 4.656935 12 1 0 2.658268 -1.096753 5.190742 13 1 0 0.534001 -1.068967 3.936555 14 8 0 -1.022485 -0.255917 2.332136 15 1 0 -1.818095 -0.336354 1.793283 16 1 0 -1.053593 0.199324 -0.277616 17 1 0 0.777257 0.375350 -0.431085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336895 0.000000 3 C 2.503139 1.477364 0.000000 4 C 3.723681 2.494100 1.398612 0.000000 5 C 4.908502 3.776892 2.427941 1.389846 0.000000 6 C 5.163184 4.267303 2.790093 2.395459 1.386180 7 C 4.388817 3.785476 2.427084 2.780055 2.414551 8 C 3.013266 2.510005 1.399394 2.401753 2.779350 9 H 2.744385 2.732547 2.155630 3.388331 3.861191 10 H 5.055657 4.655037 3.406127 3.861549 3.393988 11 Br 7.048729 6.184210 4.707018 4.167538 2.867626 12 H 5.841249 4.641726 3.406665 2.148706 1.081623 13 H 3.997084 2.695044 2.147295 1.081048 2.139908 14 O 2.376411 1.372397 2.361434 2.725578 4.106626 15 H 2.419231 1.918457 3.195157 3.667446 5.054606 16 H 1.083442 2.113372 3.483835 4.592288 5.858171 17 H 1.078603 2.110870 2.773053 4.113633 5.098950 6 7 8 9 10 6 C 0.000000 7 C 1.389075 0.000000 8 C 2.395030 1.386910 0.000000 9 H 3.370061 2.130517 1.082224 0.000000 10 H 2.149562 1.081554 2.146579 2.453727 0.000000 11 Br 1.916928 2.867457 4.164867 4.997539 2.971847 12 H 2.147284 3.394724 3.860969 4.942754 4.287276 13 H 3.373840 3.861092 3.383488 4.286312 4.942570 14 O 4.941444 4.771035 3.648756 4.026168 5.735974 15 H 5.865020 5.605271 4.394578 4.604196 6.525960 16 H 6.209415 5.466086 4.086432 3.764210 6.123577 17 H 5.075206 4.086337 2.772751 2.202126 4.562886 11 12 13 14 15 11 Br 0.000000 12 H 2.973835 0.000000 13 H 5.007380 2.467036 0.000000 14 O 6.811398 4.735671 2.378626 0.000000 15 H 7.749185 5.670870 3.265378 0.964276 0.000000 16 H 8.107057 6.735033 4.678489 2.649343 2.271572 17 H 6.868729 6.108211 4.606681 3.357523 3.491445 16 17 16 H 0.000000 17 H 1.845684 0.000000 Stoichiometry C8H7BrO Framework group C1[X(C8H7BrO)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.029734 1.106082 0.274939 2 6 0 3.258945 0.047069 0.007238 3 6 0 1.781689 0.042693 -0.010021 4 6 0 1.079142 -1.159955 0.117181 5 6 0 -0.310503 -1.181645 0.126463 6 6 0 -1.008187 0.009511 0.000438 7 6 0 -0.337862 1.217847 -0.141389 8 6 0 1.048994 1.226721 -0.149807 9 1 0 1.562867 2.169200 -0.287199 10 1 0 -0.890483 2.140581 -0.255099 11 35 0 -2.925005 -0.009644 0.007822 12 1 0 -0.840413 -2.118804 0.230562 13 1 0 1.626368 -2.087172 0.214537 14 8 0 3.777028 -1.193416 -0.268914 15 1 0 4.735529 -1.165238 -0.167372 16 1 0 5.110662 1.034720 0.256296 17 1 0 3.602684 2.061639 0.535562 --------------------------------------------------------------------- Rotational constants (GHZ): 3.7496507 0.3690265 0.3375602 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 360 symmetry adapted cartesian basis functions of A symmetry. There are 338 symmetry adapted basis functions of A symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 687.1701314159 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 on. 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-1704971/199216/Gau-1654116.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.52911950 A.U. after 1 cycles NFock= 1 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.21582530D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 2.62D-14 1.85D-09 XBig12= 2.43D+02 1.10D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.62D-14 1.85D-09 XBig12= 3.89D+01 1.36D+00. 51 vectors produced by pass 2 Test12= 2.62D-14 1.85D-09 XBig12= 7.21D-01 1.04D-01. 51 vectors produced by pass 3 Test12= 2.62D-14 1.85D-09 XBig12= 8.65D-03 1.19D-02. 51 vectors produced by pass 4 Test12= 2.62D-14 1.85D-09 XBig12= 3.36D-05 6.29D-04. 49 vectors produced by pass 5 Test12= 2.62D-14 1.85D-09 XBig12= 7.17D-08 3.43D-05. 22 vectors produced by pass 6 Test12= 2.62D-14 1.85D-09 XBig12= 1.25D-10 1.58D-06. 3 vectors produced by pass 7 Test12= 2.62D-14 1.85D-09 XBig12= 2.45D-13 5.49D-08. 1 vectors produced by pass 8 Test12= 2.62D-14 1.85D-09 XBig12= 4.06D-16 2.22D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 330 with 54 vectors. Isotropic polarizability for W= 0.000000 127.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82093 -62.47514 -56.29497 -56.29109 -56.29098 Alpha occ. eigenvalues -- -19.16652 -10.25112 -10.23856 -10.20080 -10.19390 Alpha occ. eigenvalues -- -10.19329 -10.19252 -10.18980 -10.16674 -8.69360 Alpha occ. eigenvalues -- -6.52463 -6.51220 -6.51189 -2.63501 -2.63137 Alpha occ. eigenvalues -- -2.63120 -2.62126 -2.62124 -1.07677 -0.88938 Alpha occ. eigenvalues -- -0.82459 -0.77845 -0.76971 -0.72817 -0.65154 Alpha occ. eigenvalues -- -0.62626 -0.59434 -0.53628 -0.51247 -0.47749 Alpha occ. eigenvalues -- -0.47012 -0.46294 -0.44450 -0.42226 -0.40692 Alpha occ. eigenvalues -- -0.39296 -0.38882 -0.36786 -0.36453 -0.32447 Alpha occ. eigenvalues -- -0.29607 -0.27627 -0.27084 -0.23274 Alpha virt. eigenvalues -- -0.05401 -0.03095 -0.01965 -0.00778 0.00595 Alpha virt. eigenvalues -- 0.01722 0.02520 0.03104 0.03535 0.04602 Alpha virt. eigenvalues -- 0.04738 0.05731 0.06306 0.06768 0.07671 Alpha virt. eigenvalues -- 0.08421 0.08596 0.09258 0.09837 0.10925 Alpha virt. eigenvalues -- 0.11655 0.11982 0.13351 0.13498 0.13815 Alpha virt. eigenvalues -- 0.14393 0.15162 0.15602 0.16078 0.16422 Alpha virt. eigenvalues -- 0.17242 0.17957 0.18054 0.18261 0.18720 Alpha virt. eigenvalues -- 0.20140 0.20516 0.21009 0.21313 0.21676 Alpha virt. eigenvalues -- 0.22260 0.22973 0.23627 0.24696 0.24991 Alpha virt. eigenvalues -- 0.25470 0.26338 0.27644 0.28170 0.28795 Alpha virt. eigenvalues -- 0.29168 0.29936 0.30269 0.31893 0.32442 Alpha virt. eigenvalues -- 0.33785 0.34375 0.35873 0.36738 0.37632 Alpha virt. eigenvalues -- 0.38709 0.39669 0.42039 0.42977 0.43888 Alpha virt. eigenvalues -- 0.46559 0.47842 0.48948 0.49726 0.50523 Alpha virt. eigenvalues -- 0.51605 0.52370 0.53157 0.54108 0.54942 Alpha virt. eigenvalues -- 0.55702 0.55809 0.56907 0.57462 0.58217 Alpha virt. eigenvalues -- 0.60494 0.61063 0.62145 0.62599 0.63489 Alpha virt. eigenvalues -- 0.64315 0.65031 0.65721 0.66715 0.68306 Alpha virt. eigenvalues -- 0.68702 0.69116 0.70814 0.71713 0.72466 Alpha virt. eigenvalues -- 0.75264 0.75644 0.75981 0.77365 0.77822 Alpha virt. eigenvalues -- 0.79038 0.79879 0.81379 0.82598 0.83893 Alpha virt. eigenvalues -- 0.85031 0.86154 0.86732 0.88440 0.88710 Alpha virt. eigenvalues -- 0.89124 0.91530 0.92516 0.96094 0.98180 Alpha virt. eigenvalues -- 1.01652 1.03825 1.06164 1.06823 1.07528 Alpha virt. eigenvalues -- 1.09482 1.11520 1.13632 1.14595 1.16178 Alpha virt. eigenvalues -- 1.17482 1.18428 1.20511 1.23544 1.25417 Alpha virt. eigenvalues -- 1.27525 1.28913 1.29682 1.30407 1.32489 Alpha virt. eigenvalues -- 1.33849 1.34567 1.35959 1.39868 1.41039 Alpha virt. eigenvalues -- 1.44621 1.46640 1.48884 1.51653 1.53280 Alpha virt. eigenvalues -- 1.55674 1.57631 1.60572 1.63887 1.68227 Alpha virt. eigenvalues -- 1.71578 1.72287 1.73136 1.75403 1.76735 Alpha virt. eigenvalues -- 1.77204 1.78126 1.82492 1.83309 1.85499 Alpha virt. eigenvalues -- 1.87775 1.91181 1.93760 1.98720 1.99162 Alpha virt. eigenvalues -- 2.00268 2.04136 2.09574 2.11662 2.14066 Alpha virt. eigenvalues -- 2.14825 2.17706 2.20153 2.26415 2.27772 Alpha virt. eigenvalues -- 2.30025 2.34909 2.36689 2.41322 2.48393 Alpha virt. eigenvalues -- 2.49242 2.52039 2.55985 2.62825 2.64010 Alpha virt. eigenvalues -- 2.64830 2.72835 2.73942 2.75400 2.77352 Alpha virt. eigenvalues -- 2.78950 2.80004 2.81448 2.83692 2.85437 Alpha virt. eigenvalues -- 2.90217 2.92982 2.93997 2.95513 2.97309 Alpha virt. eigenvalues -- 2.99656 3.05392 3.07321 3.08885 3.10479 Alpha virt. eigenvalues -- 3.12445 3.17184 3.18373 3.20618 3.21610 Alpha virt. eigenvalues -- 3.27164 3.27586 3.28664 3.32253 3.32782 Alpha virt. eigenvalues -- 3.35458 3.36605 3.38427 3.41734 3.43649 Alpha virt. eigenvalues -- 3.44512 3.49622 3.50510 3.53320 3.53473 Alpha virt. eigenvalues -- 3.56046 3.56931 3.57483 3.59021 3.60039 Alpha virt. eigenvalues -- 3.60948 3.62792 3.64213 3.67347 3.68175 Alpha virt. eigenvalues -- 3.70785 3.75685 3.75999 3.79591 3.82089 Alpha virt. eigenvalues -- 3.83682 3.89759 3.90277 3.92140 3.95212 Alpha virt. eigenvalues -- 3.98910 4.01103 4.07530 4.11022 4.14302 Alpha virt. eigenvalues -- 4.21470 4.43045 4.52326 4.59038 4.70378 Alpha virt. eigenvalues -- 4.81159 5.00987 5.04775 5.27104 5.55927 Alpha virt. eigenvalues -- 5.92773 6.19446 6.24065 6.24593 6.40421 Alpha virt. eigenvalues -- 6.42639 6.84688 6.94759 6.98385 7.01302 Alpha virt. eigenvalues -- 7.27672 7.32211 7.56388 7.69349 7.86639 Alpha virt. eigenvalues -- 23.62910 23.86791 23.99850 24.03055 24.05173 Alpha virt. eigenvalues -- 24.10979 24.14719 24.21849 48.11488 49.97441 Alpha virt. eigenvalues -- 289.77170 289.90441 290.097161020.95432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.890213 0.294893 -0.517676 0.108844 -0.092920 0.005261 2 C 0.294893 7.602849 -2.306166 0.450639 -0.237338 -0.303076 3 C -0.517676 -2.306166 8.957304 -1.410157 0.804434 -0.582604 4 C 0.108844 0.450639 -1.410157 10.698088 -2.653985 0.418712 5 C -0.092920 -0.237338 0.804434 -2.653985 8.551056 -0.119024 6 C 0.005261 -0.303076 -0.582604 0.418712 -0.119024 6.026105 7 C 0.080519 0.683194 -0.356044 -0.510036 -0.184392 -0.084168 8 C -0.061510 -0.650321 0.778763 -1.652097 -0.042407 0.297380 9 H -0.005156 0.036267 -0.098138 -0.009797 0.002309 0.016619 10 H 0.000793 -0.007415 0.033950 0.000984 -0.008185 -0.083662 11 Br 0.000244 -0.004241 0.050537 0.039516 0.109873 -0.220307 12 H 0.000426 -0.000629 0.028602 -0.034017 0.443654 -0.090738 13 H 0.001904 -0.033743 -0.053473 0.408347 -0.023270 0.032477 14 O -0.058991 0.125595 -0.001041 0.049351 -0.012485 0.002438 15 H -0.052801 0.114235 -0.070549 0.027211 -0.008703 -0.001074 16 H 0.423653 -0.059248 0.003404 0.003257 0.003766 -0.000472 17 H 0.353700 -0.034769 0.033177 -0.003681 -0.001011 0.000582 7 8 9 10 11 12 1 C 0.080519 -0.061510 -0.005156 0.000793 0.000244 0.000426 2 C 0.683194 -0.650321 0.036267 -0.007415 -0.004241 -0.000629 3 C -0.356044 0.778763 -0.098138 0.033950 0.050537 0.028602 4 C -0.510036 -1.652097 -0.009797 0.000984 0.039516 -0.034017 5 C -0.184392 -0.042407 0.002309 -0.008185 0.109873 0.443654 6 C -0.084168 0.297380 0.016619 -0.083662 -0.220307 -0.090738 7 C 7.584641 -1.261353 -0.020998 0.427619 0.111226 0.000529 8 C -1.261353 9.014823 0.409886 -0.025366 0.041524 -0.009442 9 H -0.020998 0.409886 0.581105 -0.006065 -0.000428 0.000079 10 H 0.427619 -0.025366 -0.006065 0.558690 -0.005009 -0.000014 11 Br 0.111226 0.041524 -0.000428 -0.005009 34.945079 -0.005557 12 H 0.000529 -0.009442 0.000079 -0.000014 -0.005557 0.558146 13 H -0.005569 0.014897 -0.000414 0.000054 -0.000437 -0.005620 14 O -0.005874 -0.048887 0.000001 0.000041 0.000071 0.000103 15 H 0.003177 -0.009369 -0.000063 -0.000001 -0.000014 -0.000006 16 H 0.001043 -0.001322 -0.000163 -0.000001 -0.000003 -0.000001 17 H 0.000713 0.009459 0.002907 0.000019 0.000013 0.000001 13 14 15 16 17 1 C 0.001904 -0.058991 -0.052801 0.423653 0.353700 2 C -0.033743 0.125595 0.114235 -0.059248 -0.034769 3 C -0.053473 -0.001041 -0.070549 0.003404 0.033177 4 C 0.408347 0.049351 0.027211 0.003257 -0.003681 5 C -0.023270 -0.012485 -0.008703 0.003766 -0.001011 6 C 0.032477 0.002438 -0.001074 -0.000472 0.000582 7 C -0.005569 -0.005874 0.003177 0.001043 0.000713 8 C 0.014897 -0.048887 -0.009369 -0.001322 0.009459 9 H -0.000414 0.000001 -0.000063 -0.000163 0.002907 10 H 0.000054 0.000041 -0.000001 -0.000001 0.000019 11 Br -0.000437 0.000071 -0.000014 -0.000003 0.000013 12 H -0.005620 0.000103 -0.000006 -0.000001 0.000001 13 H 0.548957 0.001206 -0.001133 -0.000011 0.000011 14 O 0.001206 8.163998 0.223403 -0.012394 0.009722 15 H -0.001133 0.223403 0.493816 0.008250 0.000036 16 H -0.000011 -0.012394 0.008250 0.586194 -0.035641 17 H 0.000011 0.009722 0.000036 -0.035641 0.573281 Mulliken charges: 1 1 C -0.371396 2 C 0.329274 3 C 0.705676 4 C 0.068823 5 C -0.531372 6 C 0.685552 7 C -0.464226 8 C -0.804659 9 H 0.092049 10 H 0.113568 11 Br -0.062087 12 H 0.114484 13 H 0.115815 14 O -0.436256 15 H 0.273586 16 H 0.079689 17 H 0.091481 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.200227 2 C 0.329274 3 C 0.705676 4 C 0.184638 5 C -0.416887 6 C 0.685552 7 C -0.350658 8 C -0.712611 11 Br -0.062087 14 O -0.162671 APT charges: 1 1 C -0.384229 2 C 0.682382 3 C -0.011994 4 C -0.016142 5 C -0.150484 6 C 0.397117 7 C -0.152266 8 C -0.017039 9 H 0.039820 10 H 0.059772 11 Br -0.283979 12 H 0.058520 13 H 0.066783 14 O -0.646029 15 H 0.258938 16 H 0.036028 17 H 0.062802 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.285399 2 C 0.682382 3 C -0.011994 4 C 0.050640 5 C -0.091964 6 C 0.397117 7 C -0.092494 8 C 0.022781 11 Br -0.283979 14 O -0.387091 Electronic spatial extent (au): = 2875.7577 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5178 Y= 0.3579 Z= 0.2344 Tot= 2.5539 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.1145 YY= -66.4707 ZZ= -76.0952 XY= -0.3633 XZ= 0.8328 YZ= -0.9425 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.7789 YY= 1.4228 ZZ= -8.2017 XY= -0.3633 XZ= 0.8328 YZ= -0.9425 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.0172 YYY= -2.1602 ZZZ= -1.7878 XYY= -25.2357 XXY= -12.3990 XXZ= 1.7529 XZZ= -34.1887 YZZ= -2.7973 YYZ= 1.4817 XYZ= 0.2440 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2264.6240 YYYY= -416.1969 ZZZZ= -101.5563 XXXY= -104.3267 XXXZ= -3.0019 YYYX= -12.4349 YYYZ= -2.7598 ZZZX= -8.9808 ZZZY= 0.7920 XXYY= -538.3525 XXZZ= -529.5567 YYZZ= -98.5898 XXYZ= 2.4841 YYXZ= 5.2666 ZZXY= -10.5211 N-N= 6.871701314159D+02 E-N=-8.422341582608D+03 KE= 2.954136976643D+03 Exact polarizability: 193.427 11.200 117.222 2.937 -0.341 72.063 Approx polarizability: 272.365 19.764 206.516 4.725 -0.929 115.146 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -2.6458 0.0052 0.0078 0.0121 0.6550 2.4065 Low frequencies --- 47.1850 76.5546 157.9840 Diagonal vibrational polarizability: 10.3156085 7.7626192 28.0027663 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 47.1815 76.5544 157.9840 Red. masses -- 4.1354 6.4773 6.1138 Frc consts -- 0.0054 0.0224 0.0899 IR Inten -- 0.4437 0.2781 0.2273 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 -0.29 -0.08 0.02 0.20 -0.19 0.18 -0.07 2 6 0.00 0.00 -0.02 -0.00 0.00 0.07 0.00 0.03 -0.01 3 6 0.00 0.01 0.01 -0.00 -0.02 -0.16 0.00 -0.17 0.02 4 6 0.00 -0.00 -0.13 -0.00 -0.03 -0.25 0.01 -0.18 0.02 5 6 0.00 -0.01 -0.14 -0.00 -0.03 -0.26 -0.00 -0.19 0.03 6 6 -0.00 0.00 0.00 -0.00 -0.02 -0.18 -0.00 -0.18 0.05 7 6 -0.00 0.02 0.16 0.00 -0.02 -0.21 -0.00 -0.19 0.07 8 6 -0.01 0.03 0.16 0.00 -0.03 -0.21 -0.02 -0.18 0.04 9 1 -0.02 0.05 0.29 0.00 -0.02 -0.18 -0.03 -0.18 0.03 10 1 -0.01 0.04 0.29 0.00 -0.02 -0.19 -0.00 -0.19 0.08 11 35 -0.00 -0.00 -0.01 0.00 0.02 0.11 -0.01 0.11 -0.02 12 1 0.01 -0.03 -0.26 -0.00 -0.03 -0.28 0.00 -0.20 0.02 13 1 0.00 -0.01 -0.24 -0.00 -0.03 -0.26 0.02 -0.18 0.01 14 8 -0.01 -0.07 0.26 0.07 0.01 0.21 0.22 0.13 -0.02 15 1 -0.01 -0.04 0.20 0.05 0.03 0.40 0.22 0.31 -0.06 16 1 0.03 0.01 -0.30 -0.07 0.04 0.42 -0.18 0.39 -0.12 17 1 0.08 0.13 -0.53 -0.14 0.02 0.10 -0.35 0.10 -0.05 4 5 6 A A A Frequencies -- 242.6225 248.4833 291.1917 Red. masses -- 5.1518 12.1649 4.3307 Frc consts -- 0.1787 0.4425 0.2164 IR Inten -- 2.3622 0.8128 1.2768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.02 0.08 -0.34 0.05 -0.01 -0.17 0.05 -0.06 2 6 -0.01 -0.04 -0.13 -0.29 0.02 0.00 -0.02 -0.09 0.04 3 6 -0.01 -0.03 -0.29 -0.21 0.00 0.01 -0.01 -0.13 0.10 4 6 -0.02 0.00 -0.14 -0.10 -0.05 0.00 -0.14 -0.05 0.06 5 6 -0.02 0.07 0.18 -0.06 -0.09 -0.01 -0.13 0.16 -0.06 6 6 0.00 0.09 0.29 0.04 -0.05 -0.00 -0.01 0.22 -0.08 7 6 0.01 0.08 0.21 -0.09 0.00 0.01 0.11 0.17 -0.04 8 6 0.01 0.01 -0.14 -0.14 0.03 0.00 0.12 -0.05 0.05 9 1 0.03 -0.01 -0.22 -0.10 0.01 -0.00 0.25 -0.12 0.04 10 1 0.03 0.10 0.31 -0.19 -0.06 0.01 0.25 0.25 -0.07 11 35 0.01 -0.02 -0.04 0.27 0.02 -0.00 0.01 -0.05 0.01 12 1 -0.04 0.09 0.26 -0.11 -0.05 -0.03 -0.28 0.24 -0.11 13 1 -0.04 -0.01 -0.22 -0.02 -0.00 -0.00 -0.26 -0.13 0.08 14 8 0.09 -0.04 0.07 -0.37 -0.01 0.01 0.14 -0.00 -0.03 15 1 0.05 -0.02 0.37 -0.36 -0.08 -0.03 0.15 0.15 -0.14 16 1 -0.11 0.02 0.39 -0.33 0.12 -0.02 -0.16 0.25 -0.18 17 1 -0.22 -0.04 -0.02 -0.40 0.02 -0.01 -0.31 -0.03 0.00 7 8 9 A A A Frequencies -- 399.3180 418.5259 440.7096 Red. masses -- 1.1790 2.5306 3.3305 Frc consts -- 0.1108 0.2612 0.3811 IR Inten -- 88.3912 15.3818 17.8655 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.01 -0.02 -0.01 0.20 -0.05 -0.02 2 6 -0.00 0.00 -0.02 -0.00 -0.00 -0.03 -0.02 0.06 0.09 3 6 -0.00 0.00 0.01 -0.02 -0.01 -0.02 -0.08 -0.05 0.05 4 6 -0.00 0.01 0.07 -0.03 -0.02 -0.15 -0.14 -0.06 -0.05 5 6 -0.00 -0.01 -0.05 -0.03 0.02 0.18 -0.14 -0.01 -0.02 6 6 -0.00 -0.00 -0.03 -0.02 -0.00 -0.05 -0.09 0.04 0.13 7 6 -0.00 0.00 0.04 -0.02 -0.02 -0.17 -0.08 0.00 0.00 8 6 -0.00 -0.00 -0.02 -0.02 0.02 0.20 -0.08 -0.07 -0.09 9 1 0.00 -0.01 -0.06 -0.03 0.06 0.47 -0.04 -0.10 -0.22 10 1 -0.00 0.01 0.10 -0.02 -0.03 -0.33 -0.07 0.01 -0.08 11 35 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.00 -0.00 12 1 -0.00 -0.01 -0.10 -0.03 0.05 0.42 -0.20 0.01 -0.14 13 1 0.00 0.02 0.14 -0.03 -0.04 -0.31 -0.18 -0.10 -0.15 14 8 0.01 0.01 -0.06 0.05 0.01 -0.03 0.08 0.13 0.01 15 1 -0.08 -0.24 0.91 -0.00 -0.07 0.48 0.07 0.22 0.06 16 1 -0.00 0.04 -0.17 0.01 -0.05 -0.01 0.18 -0.38 -0.26 17 1 -0.01 -0.04 0.13 0.04 -0.00 0.00 0.55 0.08 0.07 10 11 12 A A A Frequencies -- 447.3955 502.6626 604.6067 Red. masses -- 3.7764 3.6756 3.4237 Frc consts -- 0.4454 0.5472 0.7374 IR Inten -- 11.6357 7.1296 4.5253 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 0.02 -0.09 -0.06 -0.04 0.10 0.18 0.04 2 6 0.00 -0.05 -0.13 0.03 -0.15 0.08 0.23 0.04 0.01 3 6 -0.05 0.04 -0.13 -0.00 0.13 0.16 0.11 -0.02 -0.02 4 6 -0.06 0.08 0.16 0.02 0.14 -0.05 -0.08 0.05 -0.02 5 6 -0.06 0.00 -0.01 0.03 0.00 -0.05 -0.10 0.07 0.00 6 6 -0.08 -0.05 -0.22 -0.04 -0.03 0.17 -0.16 0.01 -0.02 7 6 -0.13 0.01 0.07 -0.11 -0.02 -0.06 -0.08 -0.07 0.02 8 6 -0.12 0.06 0.05 -0.09 0.12 -0.03 -0.06 -0.12 0.00 9 1 -0.18 0.12 0.24 -0.20 0.14 -0.27 -0.17 -0.05 0.03 10 1 -0.17 0.01 0.33 -0.19 -0.10 -0.32 0.01 -0.01 0.06 11 35 0.04 0.00 0.01 0.01 0.01 -0.00 0.03 -0.00 -0.00 12 1 -0.03 -0.00 0.12 0.12 -0.08 -0.28 -0.06 0.05 0.05 13 1 -0.03 0.12 0.43 0.08 0.15 -0.28 -0.22 -0.03 0.01 14 8 0.19 -0.03 0.03 0.16 -0.13 -0.04 -0.07 -0.11 -0.03 15 1 0.21 0.25 -0.18 0.15 0.01 -0.01 -0.05 -0.48 -0.08 16 1 0.01 -0.22 0.31 -0.08 0.24 -0.23 0.12 0.56 0.21 17 1 0.05 -0.05 -0.13 -0.32 -0.18 0.05 -0.27 0.05 -0.09 13 14 15 A A A Frequencies -- 623.1629 647.4000 701.7640 Red. masses -- 2.4278 6.3933 1.3732 Frc consts -- 0.5555 1.5788 0.3984 IR Inten -- 1.8658 0.9840 2.1884 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.03 -0.00 0.02 0.00 0.01 0.00 0.01 2 6 -0.01 -0.06 0.25 0.01 0.02 -0.07 0.01 0.04 -0.14 3 6 -0.00 0.02 -0.09 0.01 0.11 -0.01 0.01 0.00 0.01 4 6 -0.03 0.04 -0.10 -0.27 0.20 0.02 -0.01 0.00 -0.01 5 6 -0.02 -0.02 0.09 -0.27 -0.20 -0.01 -0.01 -0.00 0.01 6 6 0.00 -0.04 -0.12 -0.01 -0.11 0.06 -0.01 -0.00 -0.02 7 6 0.02 -0.01 0.08 0.28 -0.21 -0.01 -0.00 -0.01 0.01 8 6 0.02 0.05 -0.09 0.26 0.19 0.02 0.00 -0.00 0.02 9 1 0.00 0.09 0.09 0.15 0.25 -0.03 0.02 -0.02 -0.09 10 1 -0.02 0.00 0.39 0.18 -0.28 -0.10 0.00 -0.01 -0.05 11 35 -0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 12 1 0.02 -0.00 0.42 -0.17 -0.27 -0.12 -0.01 -0.00 0.01 13 1 0.01 0.08 0.10 -0.18 0.25 -0.04 -0.02 -0.01 -0.04 14 8 0.01 -0.00 -0.03 -0.00 0.03 0.00 -0.01 -0.02 0.08 15 1 0.02 0.01 -0.12 -0.01 0.01 0.04 0.01 0.05 -0.13 16 1 -0.00 0.16 -0.66 -0.00 -0.05 0.28 0.01 0.14 -0.45 17 1 0.00 -0.05 0.19 0.00 0.05 -0.11 -0.01 -0.22 0.82 16 17 18 A A A Frequencies -- 739.4444 776.8371 817.4681 Red. masses -- 2.8775 5.1882 1.4347 Frc consts -- 0.9270 1.8447 0.5649 IR Inten -- 1.3803 18.6984 78.5833 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 -0.02 -0.12 -0.12 -0.03 0.00 0.04 -0.17 2 6 -0.00 0.01 -0.08 -0.12 -0.03 0.00 -0.00 -0.02 0.08 3 6 -0.00 0.03 0.24 0.13 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.01 -0.01 -0.10 0.05 0.23 -0.03 0.00 0.00 -0.01 5 6 -0.01 0.01 0.14 0.08 0.26 -0.03 0.00 0.00 -0.02 6 6 0.00 -0.03 -0.21 -0.23 -0.00 -0.00 -0.00 0.00 0.02 7 6 0.01 0.02 0.14 0.07 -0.24 0.03 -0.01 -0.00 -0.01 8 6 0.00 -0.00 -0.09 0.04 -0.22 0.02 -0.00 0.00 -0.01 9 1 0.01 -0.07 -0.56 -0.12 -0.14 -0.01 0.01 0.01 0.09 10 1 0.00 0.01 0.12 0.34 -0.10 -0.00 -0.01 0.01 0.07 11 35 -0.00 0.00 0.00 0.02 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.01 0.01 0.12 0.36 0.10 0.00 0.01 0.01 0.10 13 1 0.00 -0.05 -0.54 -0.12 0.14 0.00 0.00 0.01 0.12 14 8 0.01 0.00 -0.00 -0.03 0.11 0.02 0.00 0.00 -0.01 15 1 0.00 0.01 0.07 -0.05 0.28 0.07 0.00 -0.01 0.00 16 1 -0.00 -0.10 0.40 -0.14 -0.40 -0.13 0.00 -0.19 0.69 17 1 -0.03 0.00 -0.10 0.10 -0.03 -0.02 -0.00 -0.17 0.62 19 20 21 A A A Frequencies -- 837.8623 856.7452 972.4413 Red. masses -- 1.2817 1.6598 1.9675 Frc consts -- 0.5301 0.7178 1.0962 IR Inten -- 2.5028 30.6526 28.3360 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 0.00 -0.00 -0.02 0.03 0.08 -0.15 -0.04 2 6 -0.00 0.00 -0.02 -0.00 0.01 -0.08 0.05 -0.07 0.00 3 6 -0.00 0.01 0.04 -0.00 0.02 0.14 0.02 0.00 -0.03 4 6 -0.00 0.01 0.05 -0.00 -0.01 -0.09 -0.00 -0.01 0.02 5 6 0.00 0.01 0.06 -0.00 -0.01 -0.10 -0.01 -0.02 -0.01 6 6 0.00 0.00 0.02 0.00 0.01 0.07 0.01 0.00 0.01 7 6 0.00 -0.01 -0.09 0.01 -0.01 -0.05 -0.02 0.01 -0.04 8 6 0.00 -0.01 -0.09 0.00 -0.01 -0.06 -0.00 0.01 0.05 9 1 0.00 0.08 0.55 0.00 0.03 0.22 -0.03 -0.02 -0.26 10 1 0.01 0.08 0.62 0.01 0.05 0.37 -0.02 0.04 0.23 11 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.04 -0.38 -0.00 0.07 0.70 -0.04 -0.00 0.05 13 1 0.00 -0.04 -0.37 -0.00 0.05 0.49 -0.02 -0.03 -0.08 14 8 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.05 0.16 0.03 15 1 0.00 0.01 0.00 0.00 0.03 0.03 -0.06 0.15 0.04 16 1 -0.00 0.01 -0.02 -0.00 0.03 -0.01 0.11 0.46 0.10 17 1 -0.01 -0.01 0.04 -0.03 0.01 -0.12 -0.58 -0.42 -0.12 22 23 24 A A A Frequencies -- 973.0788 984.1300 1029.0775 Red. masses -- 1.3981 1.3654 4.4441 Frc consts -- 0.7800 0.7791 2.7729 IR Inten -- 2.9117 0.5832 38.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.00 2 6 0.01 -0.02 -0.02 -0.00 0.00 -0.01 0.01 -0.01 -0.00 3 6 0.00 0.01 0.04 0.00 0.00 0.02 0.03 -0.00 -0.00 4 6 -0.00 -0.01 -0.04 -0.00 -0.01 -0.12 -0.10 0.30 -0.03 5 6 -0.00 -0.00 0.03 0.00 0.01 0.11 -0.02 -0.18 0.02 6 6 0.01 -0.00 -0.02 -0.00 -0.00 -0.01 0.22 -0.00 0.00 7 6 0.00 0.02 0.11 -0.00 -0.01 -0.04 -0.04 0.18 -0.02 8 6 -0.00 -0.02 -0.11 0.00 0.01 0.04 -0.09 -0.29 0.04 9 1 -0.01 0.10 0.64 0.00 -0.03 -0.23 0.17 -0.44 0.04 10 1 0.00 -0.07 -0.60 -0.00 0.03 0.23 0.16 0.29 -0.03 11 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 1 -0.02 -0.02 -0.21 -0.00 -0.06 -0.60 0.20 -0.30 0.03 13 1 -0.01 0.02 0.25 -0.01 0.07 0.70 0.12 0.44 -0.04 14 8 -0.01 0.04 0.01 0.00 -0.01 -0.00 -0.00 0.01 0.00 15 1 -0.02 0.05 0.02 0.00 0.01 0.00 0.00 -0.03 -0.01 16 1 0.03 0.14 0.04 -0.00 -0.01 0.01 -0.02 -0.08 -0.01 17 1 -0.17 -0.12 -0.02 0.01 0.01 -0.02 0.05 0.02 0.01 25 26 27 A A A Frequencies -- 1086.1013 1112.7387 1138.7758 Red. masses -- 3.3699 2.2215 1.4158 Frc consts -- 2.3421 1.6206 1.0818 IR Inten -- 18.3188 88.3608 5.9963 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.00 -0.13 -0.01 -0.00 0.03 0.01 0.00 2 6 -0.02 0.02 0.01 0.11 -0.07 -0.02 -0.01 0.00 -0.01 3 6 -0.08 0.01 -0.00 0.20 -0.03 0.01 -0.06 -0.05 0.00 4 6 -0.10 0.04 -0.00 -0.02 -0.00 -0.00 -0.08 0.03 -0.00 5 6 0.05 0.17 -0.02 -0.03 -0.01 0.00 0.09 0.04 -0.01 6 6 0.33 0.01 -0.00 0.07 -0.02 0.00 -0.01 -0.04 0.00 7 6 0.05 -0.18 0.02 -0.09 0.04 -0.00 -0.06 0.02 -0.00 8 6 -0.10 -0.05 0.01 0.02 0.05 -0.01 0.08 0.03 -0.00 9 1 -0.35 0.07 -0.04 -0.12 0.14 -0.01 0.50 -0.19 0.04 10 1 -0.28 -0.40 0.06 -0.41 -0.15 0.02 -0.38 -0.16 0.01 11 35 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 -0.31 0.40 -0.04 -0.09 0.03 -0.00 0.52 -0.19 0.02 13 1 -0.34 -0.09 0.00 -0.37 -0.21 0.03 -0.39 -0.15 0.01 14 8 0.01 -0.03 -0.01 -0.03 0.10 0.03 0.00 -0.01 -0.00 15 1 0.01 0.09 0.02 -0.01 -0.39 -0.10 -0.00 0.06 0.02 16 1 0.06 0.15 0.04 -0.16 -0.49 -0.13 0.04 0.13 0.04 17 1 -0.06 -0.04 0.01 0.17 0.10 0.03 -0.01 0.00 -0.03 28 29 30 A A A Frequencies -- 1205.8732 1221.3876 1305.8603 Red. masses -- 1.2224 1.5376 8.5266 Frc consts -- 1.0473 1.3515 8.5668 IR Inten -- 40.8010 76.2716 0.9300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.00 0.01 0.01 0.00 -0.05 -0.05 -0.02 2 6 0.04 -0.01 -0.01 -0.06 0.02 0.01 -0.01 0.08 0.03 3 6 -0.08 -0.02 0.00 0.14 0.03 -0.01 0.01 0.42 -0.04 4 6 0.04 0.03 -0.01 0.05 0.01 0.00 -0.20 -0.19 0.02 5 6 -0.02 0.04 -0.00 -0.06 -0.02 0.00 0.20 -0.20 0.02 6 6 -0.02 -0.00 0.00 -0.00 0.01 -0.00 -0.01 0.42 -0.05 7 6 -0.02 -0.04 0.00 -0.07 0.01 -0.00 -0.20 -0.19 0.02 8 6 0.03 -0.01 0.00 0.06 -0.03 0.00 0.21 -0.18 0.02 9 1 0.43 -0.23 0.04 0.22 -0.11 0.02 -0.03 -0.05 0.01 10 1 -0.31 -0.21 0.02 -0.40 -0.18 0.02 -0.06 -0.12 0.00 11 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.31 0.20 -0.02 -0.37 0.15 -0.01 0.06 -0.13 0.02 13 1 0.48 0.29 -0.02 0.07 0.02 -0.01 0.06 -0.04 0.02 14 8 0.01 0.04 0.01 -0.03 -0.07 -0.02 0.05 -0.01 0.00 15 1 0.03 -0.38 -0.10 -0.06 0.70 0.18 0.06 -0.37 -0.09 16 1 -0.02 -0.04 -0.01 0.02 0.10 0.04 -0.07 -0.22 -0.06 17 1 -0.00 -0.01 -0.01 0.03 0.02 -0.01 -0.21 -0.13 -0.04 31 32 33 A A A Frequencies -- 1334.1070 1367.1659 1428.4574 Red. masses -- 1.2865 2.4448 2.7702 Frc consts -- 1.3491 2.6924 3.3304 IR Inten -- 0.0191 24.5407 15.6097 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.03 -0.08 -0.02 0.04 -0.00 0.00 2 6 -0.00 0.02 0.01 -0.17 0.24 0.05 -0.09 0.05 -0.00 3 6 -0.00 0.10 -0.01 0.09 -0.02 -0.00 0.04 -0.15 0.01 4 6 0.02 0.01 -0.00 0.07 0.02 -0.00 -0.15 0.04 -0.00 5 6 0.04 -0.01 0.00 -0.08 0.00 0.00 0.16 0.01 -0.00 6 6 0.00 -0.10 0.01 -0.00 -0.02 0.00 -0.01 -0.12 0.01 7 6 -0.03 -0.01 0.00 0.05 0.05 -0.01 -0.16 0.04 -0.00 8 6 -0.02 0.01 -0.00 -0.01 -0.02 0.00 0.18 0.02 -0.00 9 1 0.43 -0.23 0.03 -0.06 0.01 0.01 -0.39 0.34 -0.04 10 1 0.41 0.25 -0.03 -0.28 -0.14 0.02 0.22 0.29 -0.04 11 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 12 1 -0.42 0.25 -0.02 0.06 -0.09 0.01 -0.37 0.33 -0.03 13 1 -0.43 -0.25 0.02 -0.16 -0.11 0.01 0.25 0.29 -0.03 14 8 0.01 -0.00 0.00 0.07 -0.04 -0.00 0.01 -0.00 0.00 15 1 0.02 -0.10 -0.03 0.09 -0.57 -0.15 0.02 -0.14 -0.04 16 1 -0.02 -0.02 -0.01 0.00 -0.14 -0.04 0.04 0.09 0.04 17 1 -0.03 -0.03 -0.01 -0.50 -0.31 -0.08 -0.05 -0.03 -0.01 34 35 36 A A A Frequencies -- 1458.0751 1525.1207 1598.0363 Red. masses -- 1.2588 2.2767 6.1229 Frc consts -- 1.5768 3.1201 9.2126 IR Inten -- 2.9576 59.1011 2.4618 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.01 -0.02 -0.03 -0.01 0.07 0.07 0.02 2 6 -0.11 -0.05 -0.01 -0.04 0.03 0.01 -0.07 -0.03 -0.02 3 6 0.04 0.02 0.00 0.13 -0.00 -0.00 0.01 -0.32 0.03 4 6 0.03 0.01 -0.00 -0.06 -0.09 0.01 0.15 0.21 -0.02 5 6 -0.01 -0.03 0.00 -0.13 0.11 -0.01 0.05 -0.21 0.02 6 6 -0.01 0.03 -0.00 0.13 -0.01 0.00 0.02 0.34 -0.04 7 6 0.01 0.00 -0.00 -0.13 -0.10 0.01 -0.13 -0.23 0.03 8 6 0.00 -0.02 0.00 -0.04 0.09 -0.01 -0.08 0.20 -0.02 9 1 -0.06 0.02 -0.01 0.38 -0.13 0.02 0.34 -0.01 0.02 10 1 -0.07 -0.04 0.01 0.45 0.23 -0.03 0.35 0.03 -0.01 11 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 12 1 -0.05 -0.01 0.00 0.45 -0.20 0.02 -0.26 -0.06 0.01 13 1 -0.10 -0.07 0.01 0.41 0.17 -0.02 -0.37 -0.08 0.01 14 8 0.02 0.03 0.01 0.00 -0.00 -0.00 -0.00 0.01 0.00 15 1 0.03 -0.31 -0.08 0.00 -0.04 -0.01 -0.00 -0.04 -0.00 16 1 0.05 0.68 0.17 -0.01 0.12 0.03 0.06 -0.15 -0.02 17 1 0.56 0.20 0.06 0.08 0.01 -0.01 -0.22 -0.04 -0.03 37 38 39 A A A Frequencies -- 1628.8351 1681.8572 3152.9540 Red. masses -- 5.3836 5.2876 1.0639 Frc consts -- 8.4154 8.8123 6.2315 IR Inten -- 21.8290 124.9003 3.4901 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.22 -0.29 -0.07 -0.06 -0.04 -0.01 2 6 0.04 -0.02 -0.00 0.30 0.35 0.08 0.00 0.01 0.00 3 6 -0.24 0.04 -0.00 -0.08 -0.11 0.00 0.00 -0.00 0.00 4 6 0.29 0.07 -0.01 0.00 0.05 -0.01 0.00 -0.00 0.00 5 6 -0.25 0.07 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 6 6 0.11 -0.04 0.00 -0.01 0.04 -0.00 0.00 -0.00 -0.00 7 6 -0.24 -0.03 0.00 -0.00 -0.02 0.00 0.00 -0.00 0.00 8 6 0.31 -0.11 0.01 -0.00 0.04 -0.00 0.00 0.00 -0.00 9 1 -0.41 0.28 -0.04 -0.02 0.05 -0.03 -0.02 -0.05 0.01 10 1 0.15 0.21 -0.03 0.04 0.00 -0.00 -0.00 0.01 -0.00 11 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 12 1 0.22 -0.20 0.02 -0.07 0.02 -0.00 -0.00 -0.00 0.00 13 1 -0.33 -0.29 0.03 -0.07 0.02 -0.00 -0.00 0.01 -0.00 14 8 -0.00 -0.00 0.00 -0.02 -0.06 -0.01 -0.00 0.00 0.00 15 1 0.00 0.02 0.01 -0.03 0.32 0.09 0.00 -0.00 -0.00 16 1 0.01 -0.04 -0.02 -0.22 0.40 0.11 0.87 -0.06 -0.02 17 1 -0.01 0.01 0.01 0.52 -0.03 0.01 -0.20 0.42 0.11 40 41 42 A A A Frequencies -- 3184.9044 3194.1382 3201.9615 Red. masses -- 1.0880 1.0892 1.0941 Frc consts -- 6.5023 6.5471 6.6091 IR Inten -- 3.1344 0.5162 2.0927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.00 0.00 -0.00 -0.02 0.03 -0.00 0.00 -0.01 0.00 5 6 -0.00 -0.00 0.00 -0.04 -0.07 0.01 -0.00 -0.00 0.00 6 6 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.02 0.04 -0.00 0.00 -0.00 0.00 0.04 -0.07 0.01 8 6 -0.03 -0.07 0.01 0.00 0.00 -0.00 -0.02 -0.04 0.01 9 1 0.42 0.76 -0.11 -0.02 -0.03 0.00 0.23 0.41 -0.06 10 1 0.24 -0.40 0.05 -0.03 0.05 -0.01 -0.45 0.75 -0.09 11 35 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 1 0.02 0.04 -0.00 0.43 0.77 -0.09 0.01 0.01 -0.00 13 1 0.01 -0.02 0.00 0.22 -0.39 0.04 -0.05 0.08 -0.01 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 15 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 16 1 0.07 -0.00 -0.00 -0.00 -0.00 0.00 0.03 -0.00 -0.00 17 1 0.01 -0.02 -0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 43 44 45 A A A Frequencies -- 3210.6939 3251.1283 3822.2026 Red. masses -- 1.0933 1.1116 1.0657 Frc consts -- 6.6406 6.9223 9.1731 IR Inten -- 0.7575 4.7017 49.4406 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.07 -0.02 0.00 -0.00 -0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 4 6 0.04 -0.07 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.02 -0.03 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 6 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 7 6 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 -0.02 -0.04 0.00 0.03 0.05 -0.01 0.00 0.00 -0.00 10 1 0.04 -0.07 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 35 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 12 1 0.22 0.39 -0.04 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 -0.45 0.76 -0.08 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.06 0.00 -0.01 15 1 0.00 0.00 -0.00 -0.00 0.00 0.00 0.99 0.01 0.10 16 1 -0.01 0.00 -0.00 -0.46 0.02 0.01 -0.00 0.00 0.00 17 1 0.00 -0.00 -0.00 -0.35 0.78 0.21 -0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 35 and mass 78.91834 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 481.309152 4890.546497 5346.428161 X 0.999981 0.005817 0.001927 Y -0.005809 0.999975 -0.004039 Z -0.001950 0.004028 0.999990 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.17995 0.01771 0.01620 Rotational constants (GHZ): 3.74965 0.36903 0.33756 Zero-point vibrational energy 334637.5 (Joules/Mol) 79.98028 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.88 110.14 227.30 349.08 357.51 (Kelvin) 418.96 574.53 602.17 634.08 643.70 723.22 869.89 896.59 931.46 1009.68 1063.90 1117.70 1176.15 1205.50 1232.67 1399.13 1400.04 1415.94 1480.61 1562.66 1600.98 1638.44 1734.98 1757.30 1878.84 1919.48 1967.05 2055.23 2097.84 2194.31 2299.22 2343.53 2419.82 4536.40 4582.37 4595.65 4606.91 4619.47 4677.65 5499.30 Zero-point correction= 0.127457 (Hartree/Particle) Thermal correction to Energy= 0.136571 Thermal correction to Enthalpy= 0.137516 Thermal correction to Gibbs Free Energy= 0.091608 Sum of electronic and zero-point Energies= -2958.401663 Sum of electronic and thermal Energies= -2958.392548 Sum of electronic and thermal Enthalpies= -2958.391604 Sum of electronic and thermal Free Energies= -2958.437511 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.700 34.453 96.620 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.910 Vibrational 83.922 28.492 23.956 Vibration 1 0.595 1.979 4.932 Vibration 2 0.599 1.965 3.977 Vibration 3 0.621 1.894 2.574 Vibration 4 0.659 1.775 1.784 Vibration 5 0.662 1.765 1.741 Vibration 6 0.687 1.690 1.467 Vibration 7 0.765 1.472 0.965 Vibration 8 0.781 1.430 0.897 Vibration 9 0.801 1.381 0.824 Vibration 10 0.807 1.367 0.804 Vibration 11 0.858 1.244 0.651 Vibration 12 0.963 1.022 0.442 Q Log10(Q) Ln(Q) Total Bot 0.729756D-42 -42.136822 -97.023619 Total V=0 0.308415D+17 16.489136 37.967638 Vib (Bot) 0.524884D-56 -56.279937 -129.589344 Vib (Bot) 1 0.438260D+01 0.641732 1.477642 Vib (Bot) 2 0.269156D+01 0.430005 0.990122 Vib (Bot) 3 0.128045D+01 0.107361 0.247208 Vib (Bot) 4 0.807201D+00 -0.093018 -0.214182 Vib (Bot) 5 0.786014D+00 -0.104570 -0.240781 Vib (Bot) 6 0.656298D+00 -0.182899 -0.421140 Vib (Bot) 7 0.446574D+00 -0.350107 -0.806150 Vib (Bot) 8 0.420014D+00 -0.376736 -0.867467 Vib (Bot) 9 0.392034D+00 -0.406676 -0.936407 Vib (Bot) 10 0.384110D+00 -0.415545 -0.956827 Vib (Bot) 11 0.326191D+00 -0.486528 -1.120272 Vib (Bot) 12 0.245799D+00 -0.609420 -1.403242 Vib (V=0) 0.221830D+03 2.346021 5.401913 Vib (V=0) 1 0.491103D+01 0.691172 1.591483 Vib (V=0) 2 0.323761D+01 0.510225 1.174836 Vib (V=0) 3 0.187461D+01 0.272910 0.628398 Vib (V=0) 4 0.144951D+01 0.161222 0.371227 Vib (V=0) 5 0.143157D+01 0.155812 0.358770 Vib (V=0) 6 0.132506D+01 0.122236 0.281459 Vib (V=0) 7 0.117039D+01 0.068332 0.157341 Vib (V=0) 8 0.115300D+01 0.061830 0.142369 Vib (V=0) 9 0.113537D+01 0.055136 0.126956 Vib (V=0) 10 0.113051D+01 0.053274 0.122667 Vib (V=0) 11 0.109699D+01 0.040204 0.092573 Vib (V=0) 12 0.105715D+01 0.024137 0.055577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.126990D+07 6.103768 14.054446 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010162 0.000002392 -0.000011186 2 6 -0.000002104 0.000001986 0.000004209 3 6 0.000012594 -0.000004415 -0.000008577 4 6 -0.000005141 0.000000105 0.000000798 5 6 -0.000002097 -0.000000015 0.000001378 6 6 0.000000158 -0.000000764 -0.000005055 7 6 0.000000980 -0.000001280 0.000003294 8 6 -0.000004690 0.000005694 0.000001241 9 1 -0.000001392 0.000000651 -0.000000269 10 1 -0.000000205 0.000001158 -0.000000376 11 35 0.000000517 0.000000798 0.000001777 12 1 0.000000994 -0.000000623 -0.000000037 13 1 -0.000002058 0.000000155 -0.000000489 14 8 0.000006892 -0.000003619 0.000010608 15 1 -0.000005840 -0.000001177 -0.000002199 16 1 0.000002167 0.000000096 0.000001170 17 1 0.000009385 -0.000001142 0.000003713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012594 RMS 0.000004378 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014954 RMS 0.000003568 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00228 0.00837 0.01572 0.01706 0.01794 Eigenvalues --- 0.02146 0.02216 0.02321 0.02568 0.02662 Eigenvalues --- 0.02680 0.02839 0.02854 0.03692 0.10269 Eigenvalues --- 0.11189 0.11331 0.11667 0.11949 0.12676 Eigenvalues --- 0.14615 0.16406 0.17207 0.18152 0.19378 Eigenvalues --- 0.19784 0.22939 0.23349 0.26675 0.30809 Eigenvalues --- 0.34645 0.35710 0.35942 0.36143 0.36221 Eigenvalues --- 0.36924 0.37370 0.41043 0.41310 0.43358 Eigenvalues --- 0.45753 0.45907 0.50527 0.52750 0.59657 Angle between quadratic step and forces= 70.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018246 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52636 0.00001 0.00000 0.00001 0.00001 2.52637 R2 2.04741 -0.00000 0.00000 -0.00001 -0.00001 2.04740 R3 2.03826 0.00001 0.00000 0.00002 0.00002 2.03828 R4 2.79181 -0.00000 0.00000 0.00000 0.00000 2.79182 R5 2.59345 0.00001 0.00000 0.00000 0.00000 2.59346 R6 2.64299 -0.00000 0.00000 0.00000 0.00000 2.64300 R7 2.64447 -0.00000 0.00000 -0.00002 -0.00002 2.64446 R8 2.62643 -0.00000 0.00000 -0.00001 -0.00001 2.62642 R9 2.04288 0.00000 0.00000 0.00000 0.00000 2.04289 R10 2.61950 0.00000 0.00000 0.00001 0.00001 2.61951 R11 2.04397 0.00000 0.00000 0.00000 0.00000 2.04397 R12 2.62497 -0.00000 0.00000 -0.00001 -0.00001 2.62496 R13 3.62247 0.00000 0.00000 0.00001 0.00001 3.62248 R14 2.62088 0.00000 0.00000 0.00001 0.00001 2.62089 R15 2.04384 0.00000 0.00000 0.00000 0.00000 2.04384 R16 2.04511 0.00000 0.00000 0.00000 0.00000 2.04511 R17 1.82222 0.00001 0.00000 0.00001 0.00001 1.82223 A1 2.11717 0.00001 0.00000 0.00006 0.00006 2.11723 A2 2.11986 -0.00001 0.00000 -0.00013 -0.00013 2.11973 A3 2.04600 0.00001 0.00000 0.00007 0.00007 2.04607 A4 2.19099 -0.00001 0.00000 -0.00006 -0.00006 2.19094 A5 2.13963 0.00001 0.00000 0.00008 0.00008 2.13970 A6 1.95244 -0.00001 0.00000 -0.00002 -0.00002 1.95242 A7 2.09875 -0.00001 0.00000 -0.00004 -0.00004 2.09870 A8 2.12023 0.00000 0.00000 0.00002 0.00002 2.12025 A9 2.06421 0.00001 0.00000 0.00003 0.00003 2.06423 A10 2.11329 -0.00000 0.00000 -0.00001 -0.00001 2.11327 A11 2.08454 -0.00000 0.00000 -0.00001 -0.00001 2.08454 A12 2.08534 0.00000 0.00000 0.00002 0.00002 2.08536 A13 2.08200 -0.00000 0.00000 -0.00001 -0.00001 2.08199 A14 2.09904 0.00000 0.00000 0.00001 0.00001 2.09905 A15 2.10215 -0.00000 0.00000 -0.00001 -0.00001 2.10214 A16 2.11052 0.00000 0.00000 0.00001 0.00001 2.11053 A17 2.08788 -0.00000 0.00000 -0.00002 -0.00002 2.08787 A18 2.08475 0.00000 0.00000 0.00000 0.00000 2.08476 A19 2.08144 -0.00000 0.00000 -0.00000 -0.00000 2.08143 A20 2.10170 0.00000 0.00000 0.00001 0.00001 2.10171 A21 2.09999 -0.00000 0.00000 -0.00000 -0.00000 2.09998 A22 2.11477 -0.00000 0.00000 -0.00002 -0.00002 2.11475 A23 2.09545 0.00000 0.00000 -0.00001 -0.00001 2.09545 A24 2.07277 0.00000 0.00000 0.00002 0.00002 2.07279 A25 1.90460 0.00000 0.00000 0.00002 0.00002 1.90462 D1 -3.12793 -0.00000 0.00000 -0.00000 -0.00000 -3.12794 D2 0.03202 0.00000 0.00000 0.00004 0.00004 0.03205 D3 0.03313 0.00000 0.00000 0.00005 0.00005 0.03318 D4 -3.09011 0.00000 0.00000 0.00009 0.00009 -3.09002 D5 -2.78921 -0.00000 0.00000 0.00026 0.00026 -2.78896 D6 0.35025 0.00000 0.00000 0.00036 0.00036 0.35061 D7 0.33571 -0.00000 0.00000 0.00022 0.00022 0.33594 D8 -2.80801 0.00000 0.00000 0.00033 0.00033 -2.80768 D9 0.07456 -0.00000 0.00000 -0.00002 -0.00002 0.07454 D10 -3.05094 0.00000 0.00000 0.00001 0.00001 -3.05092 D11 3.12194 0.00000 0.00000 0.00003 0.00003 3.12197 D12 -0.01456 0.00000 0.00000 0.00002 0.00002 -0.01455 D13 -0.01758 -0.00000 0.00000 -0.00008 -0.00008 -0.01766 D14 3.12910 -0.00000 0.00000 -0.00009 -0.00009 3.12901 D15 -3.12141 -0.00000 0.00000 -0.00001 -0.00001 -3.12143 D16 0.04171 -0.00000 0.00000 -0.00003 -0.00003 0.04168 D17 0.01809 0.00000 0.00000 0.00009 0.00009 0.01818 D18 -3.10197 0.00000 0.00000 0.00008 0.00008 -3.10190 D19 0.00585 0.00000 0.00000 0.00002 0.00002 0.00587 D20 -3.13620 0.00000 0.00000 0.00001 0.00001 -3.13618 D21 -3.14083 0.00000 0.00000 0.00003 0.00003 -3.14080 D22 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D23 0.00594 0.00000 0.00000 0.00004 0.00004 0.00598 D24 3.13906 -0.00000 0.00000 -0.00002 -0.00002 3.13903 D25 -3.13520 0.00000 0.00000 0.00004 0.00004 -3.13516 D26 -0.00208 -0.00000 0.00000 -0.00002 -0.00002 -0.00210 D27 -0.00546 -0.00000 0.00000 -0.00003 -0.00003 -0.00549 D28 3.12432 -0.00000 0.00000 -0.00005 -0.00005 3.12427 D29 -3.13859 0.00000 0.00000 0.00004 0.00004 -3.13856 D30 -0.00881 0.00000 0.00000 0.00001 0.00001 -0.00880 D31 -0.00683 -0.00000 0.00000 -0.00004 -0.00004 -0.00687 D32 3.11351 -0.00000 0.00000 -0.00002 -0.00002 3.11348 D33 -3.13662 -0.00000 0.00000 -0.00002 -0.00002 -3.13664 D34 -0.01629 0.00000 0.00000 -0.00000 -0.00000 -0.01629 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000877 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-3.513117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3369 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0834 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0786 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4774 -DE/DX = 0.0 ! ! R5 R(2,14) 1.3724 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3986 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3994 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3898 -DE/DX = 0.0 ! ! R9 R(4,13) 1.081 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3862 -DE/DX = 0.0 ! ! R11 R(5,12) 1.0816 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3891 -DE/DX = 0.0 ! ! R13 R(6,11) 1.9169 -DE/DX = 0.0 ! ! R14 R(7,8) 1.3869 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0816 -DE/DX = 0.0 ! ! R16 R(8,9) 1.0822 -DE/DX = 0.0 ! ! R17 R(14,15) 0.9643 -DE/DX = 0.0 ! ! A1 A(2,1,16) 121.305 -DE/DX = 0.0 ! ! A2 A(2,1,17) 121.459 -DE/DX = 0.0 ! ! A3 A(16,1,17) 117.2271 -DE/DX = 0.0 ! ! A4 A(1,2,3) 125.5347 -DE/DX = 0.0 ! ! A5 A(1,2,14) 122.5916 -DE/DX = 0.0 ! ! A6 A(3,2,14) 111.8666 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.2494 -DE/DX = 0.0 ! ! A8 A(2,3,8) 121.4801 -DE/DX = 0.0 ! ! A9 A(4,3,8) 118.2704 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.0824 -DE/DX = 0.0 ! ! A11 A(3,4,13) 119.4356 -DE/DX = 0.0 ! ! A12 A(5,4,13) 119.4814 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.2896 -DE/DX = 0.0 ! ! A14 A(4,5,12) 120.2659 -DE/DX = 0.0 ! ! A15 A(6,5,12) 120.4445 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.9238 -DE/DX = 0.0 ! ! A17 A(5,6,11) 119.6268 -DE/DX = 0.0 ! ! A18 A(7,6,11) 119.4476 -DE/DX = 0.0 ! ! A19 A(6,7,8) 119.2576 -DE/DX = 0.0 ! ! A20 A(6,7,10) 120.4186 -DE/DX = 0.0 ! ! A21 A(8,7,10) 120.3204 -DE/DX = 0.0 ! ! A22 A(3,8,7) 121.1674 -DE/DX = 0.0 ! ! A23 A(3,8,9) 120.0606 -DE/DX = 0.0 ! ! A24 A(7,8,9) 118.7609 -DE/DX = 0.0 ! ! A25 A(2,14,15) 109.1255 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -179.2174 -DE/DX = 0.0 ! ! D2 D(16,1,2,14) 1.8344 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 1.898 -DE/DX = 0.0 ! ! D4 D(17,1,2,14) -177.0502 -DE/DX = 0.0 ! ! D5 D(1,2,3,4) -159.8101 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) 20.0676 -DE/DX = 0.0 ! ! D7 D(14,2,3,4) 19.235 -DE/DX = 0.0 ! ! D8 D(14,2,3,8) -160.8873 -DE/DX = 0.0 ! ! D9 D(1,2,14,15) 4.272 -DE/DX = 0.0 ! ! D10 D(3,2,14,15) -174.8058 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 178.8743 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) -0.8344 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) -1.0073 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 179.284 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) -178.8438 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 2.39 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 1.0362 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -177.73 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.3352 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) -179.6909 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.9563 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0176 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.3403 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.8547 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.6336 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.1191 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.3129 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.0105 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) -179.8282 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.5048 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) -0.3911 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 178.3907 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.7152 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.9333 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100478D+01 0.255389D+01 0.851886D+01 x -0.774123D+00 -0.196762D+01 -0.656329D+01 y -0.248337D-01 -0.631210D-01 -0.210549D+00 z -0.640075D+00 -0.162691D+01 -0.542678D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127571D+03 0.189040D+02 0.210336D+02 aniso 0.108123D+03 0.160221D+02 0.178270D+02 xx 0.162392D+03 0.240640D+02 0.267748D+02 yx 0.695666D+01 0.103087D+01 0.114700D+01 yy 0.802283D+02 0.118886D+02 0.132279D+02 zx 0.422526D+02 0.626119D+01 0.696651D+01 zy -0.160577D+02 -0.237950D+01 -0.264756D+01 zz 0.140092D+03 0.207594D+02 0.230980D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.39518384 -0.39336263 -0.13283107 6 -2.15003660 0.04864552 -1.89568053 6 -1.70782836 0.08547338 -4.65200289 6 -3.41008843 1.31463516 -6.25727157 6 -3.00328126 1.40710436 -8.85035517 6 -0.88021245 0.24872324 -9.85659482 6 0.83003351 -1.00863322 -8.31238506 6 0.40322182 -1.08903965 -5.72774238 1 1.71858766 -2.11497262 -4.54463824 1 2.46563123 -1.93286092 -9.11731267 35 -0.30529690 0.35824476 -13.43147292 1 -4.33128462 2.37265974 -10.06770058 1 -5.06461386 2.21489852 -5.46641889 8 -4.62139095 0.56988038 -1.30684471 1 -4.79342095 0.67917292 0.50393870 1 -0.86926605 -0.41265275 1.85884014 1 1.55559712 -0.71209358 -0.63021135 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.100478D+01 0.255389D+01 0.851886D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.100478D+01 0.255389D+01 0.851886D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.127571D+03 0.189040D+02 0.210336D+02 aniso 0.108123D+03 0.160221D+02 0.178270D+02 xx 0.107254D+03 0.158934D+02 0.176838D+02 yx -0.170395D+02 -0.252500D+01 -0.280944D+01 yy 0.809319D+02 0.119929D+02 0.133439D+02 zx -0.351670D+01 -0.521121D+00 -0.579826D+00 zy -0.765644D+01 -0.113457D+01 -0.126238D+01 zz 0.194526D+03 0.288258D+02 0.320730D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\14-J an-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H7OBr 4'-bromoacetophenone enol 1\\0,1\C,-0.08156142 98,0.2122506681,0.2007494518\C,0.0479622176,0.0122953396,1.5162449717\ C,1.3210990734,0.0261419817,2.2656006833\C,1.4089617289,-0.5925863907, 3.5168284528\C,2.6039478146,-0.6100899753,4.2263167714\C,3.7231722354, 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TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 49 minutes 10.6 seconds. Elapsed time: 0 days 0 hours 49 minutes 20.1 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue Jan 14 09:21:01 2025.