Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406796/Gau-1371154.inp" -scrdir="/scratch/webmo-1704971/406796/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1371155. 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 21-Sep-2026 ****************************************** ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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 3'-bromoacetphenone conf 3 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.51478 B2 1.50268 B3 1.39917 B4 1.3822 B5 1.39073 B6 1.38999 B7 1.39675 B8 1.08178 B9 1.08318 B10 1.08169 B11 1.91796 B12 1.08122 B13 1.21424 B14 1.0877 B15 1.09308 B16 1.09308 A1 118.87115 A2 117.85482 A3 119.55414 A4 121.3759 A5 118.98297 A6 119.46271 A7 120.49415 A8 119.4516 A9 120.37505 A10 119.49602 A11 118.76159 A12 120.68502 A13 108.68628 A14 110.92895 A15 110.92895 D1 -90. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 -180. D12 180. D13 -59.66015 D14 59.66015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 estimate D2E/DX2 ! ! R2 R(1,15) 1.0877 estimate D2E/DX2 ! ! R3 R(1,16) 1.0931 estimate D2E/DX2 ! ! R4 R(1,17) 1.0931 estimate D2E/DX2 ! ! R5 R(2,3) 1.5027 estimate D2E/DX2 ! ! R6 R(2,14) 1.2142 estimate D2E/DX2 ! ! R7 R(3,4) 1.3992 estimate D2E/DX2 ! ! R8 R(3,8) 1.3968 estimate D2E/DX2 ! ! R9 R(4,5) 1.3822 estimate D2E/DX2 ! ! R10 R(4,13) 1.0812 estimate D2E/DX2 ! ! R11 R(5,6) 1.3907 estimate D2E/DX2 ! ! R12 R(5,12) 1.918 estimate D2E/DX2 ! ! R13 R(6,7) 1.39 estimate D2E/DX2 ! ! R14 R(6,11) 1.0817 estimate D2E/DX2 ! ! R15 R(7,8) 1.3901 estimate D2E/DX2 ! ! R16 R(7,10) 1.0832 estimate D2E/DX2 ! ! R17 R(8,9) 1.0818 estimate D2E/DX2 ! ! A1 A(2,1,15) 108.6863 estimate D2E/DX2 ! ! A2 A(2,1,16) 110.9289 estimate D2E/DX2 ! ! A3 A(2,1,17) 110.9289 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4198 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4198 estimate D2E/DX2 ! ! A6 A(16,1,17) 107.4341 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.8711 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.685 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.4438 estimate D2E/DX2 ! ! A10 A(2,3,4) 117.8548 estimate D2E/DX2 ! ! A11 A(2,3,8) 122.6825 estimate D2E/DX2 ! ! A12 A(4,3,8) 119.4627 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.5541 estimate D2E/DX2 ! ! A14 A(3,4,13) 118.7616 estimate D2E/DX2 ! ! A15 A(5,4,13) 121.6843 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.3759 estimate D2E/DX2 ! ! A17 A(4,5,12) 119.496 estimate D2E/DX2 ! ! A18 A(6,5,12) 119.1281 estimate D2E/DX2 ! ! A19 A(5,6,7) 118.983 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.3751 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.642 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.4296 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.4516 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.1188 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.1947 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.4942 estimate D2E/DX2 ! ! A27 A(7,8,9) 119.3111 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -59.6602 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.3398 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 59.6602 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.3398 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -90.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 90.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 90.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) -90.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) -180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. Search for a saddle point of order 1. 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 1.514783 3 6 0 1.315912 0.000000 2.240341 4 6 0 1.888397 -1.237058 2.555994 5 6 0 3.098270 -1.278047 3.223085 6 6 0 3.762912 -0.112677 3.589550 7 6 0 3.192551 1.115276 3.275069 8 6 0 1.976391 1.175614 2.604511 9 1 0 1.548919 2.140998 2.368815 10 1 0 3.703692 2.027734 3.556898 11 1 0 4.709107 -0.163635 4.111256 12 35 0 3.881516 -2.974693 3.654945 13 1 0 1.367410 -2.139883 2.268736 14 8 0 -1.044227 0.000000 2.134430 15 1 0 -1.030362 0.000000 -0.348483 16 1 0 0.515718 0.881138 -0.390460 17 1 0 0.515718 -0.881138 -0.390460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514783 0.000000 3 C 2.598221 1.502684 0.000000 4 C 3.410200 2.486057 1.399174 0.000000 5 C 4.649834 3.761778 2.403328 1.382202 0.000000 6 C 5.201642 4.298473 2.796582 2.417908 1.390732 7 C 4.707685 3.812457 2.415838 2.784127 2.395743 8 C 3.474431 2.544739 1.396754 2.414764 2.767977 9 H 3.548846 2.777119 2.157468 3.400227 3.849692 10 H 5.520921 4.690339 3.398018 3.867296 3.377300 11 H 6.253390 5.379975 3.878256 3.395214 2.150711 12 Br 6.105210 5.338095 4.175192 2.863493 1.917964 13 H 3.405301 2.649029 2.140691 1.081221 2.156251 14 O 2.376174 1.214238 2.362514 3.210656 4.469771 15 H 1.087698 2.129180 3.493854 4.299472 5.606702 16 H 1.093082 2.161555 2.887530 3.879767 4.938558 17 H 1.093082 2.161555 2.887530 3.269941 4.459239 6 7 8 9 10 6 C 0.000000 7 C 1.389992 0.000000 8 C 2.412810 1.390084 0.000000 9 H 3.386888 2.138908 1.081781 0.000000 10 H 2.141479 1.083178 2.148655 2.463213 0.000000 11 H 1.081692 2.152850 3.395821 4.281848 2.473918 12 Br 2.865219 4.164952 4.685933 5.767620 5.006547 13 H 3.404783 3.865218 3.387643 4.285896 4.948395 14 O 5.023809 4.527161 3.275237 3.370937 5.355171 15 H 6.204538 5.675118 4.375250 4.315122 6.463357 16 H 5.231866 4.544926 3.345166 3.204426 5.201874 17 H 5.193774 4.958548 3.915820 4.220711 5.848620 11 12 13 14 15 11 H 0.000000 12 Br 2.965666 0.000000 13 H 4.297369 2.989852 0.000000 14 O 6.085677 5.951782 3.226939 0.000000 15 H 7.270320 7.000199 4.144665 2.482953 0.000000 16 H 6.240313 6.523905 4.113790 3.095949 1.780037 17 H 6.193930 5.663645 3.062865 3.095949 1.780037 16 17 16 H 0.000000 17 H 1.762276 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 3.445857 -1.071283 1.109713 2 6 0 2.795106 -0.593786 -0.172116 3 6 0 1.549518 0.242338 -0.085715 4 6 0 0.316881 -0.419673 -0.079563 5 6 0 -0.851221 0.315087 -0.001166 6 6 0 -0.829628 1.703720 0.072089 7 6 0 0.395914 2.359530 0.065846 8 6 0 1.580772 1.636820 -0.012473 9 1 0 2.524448 2.165700 -0.016007 10 1 0 0.421584 3.440916 0.122595 11 1 0 -1.753710 2.262673 0.132920 12 35 0 -2.539979 -0.594098 0.007145 13 1 0 0.305909 -1.499326 -0.136714 14 8 0 3.269981 -0.880462 -1.252248 15 1 0 4.326802 -1.656738 0.856207 16 1 0 3.739607 -0.225679 1.737002 17 1 0 2.755591 -1.686954 1.692218 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8594748 0.4648671 0.3994053 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 693.4892493165 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= 2.07D-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. SCF Done: E(RB3LYP) = -2958.54036254 A.U. after 15 cycles NFock= 15 Conv=0.24D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.82638 -62.48058 -56.30045 -56.29652 -56.29641 Alpha occ. eigenvalues -- -19.13225 -10.28212 -10.24707 -10.20994 -10.20388 Alpha occ. eigenvalues -- -10.20087 -10.20038 -10.19996 -10.18804 -8.69903 Alpha occ. eigenvalues -- -6.53016 -6.51756 -6.51728 -2.64052 -2.63683 Alpha occ. eigenvalues -- -2.63668 -2.62660 -2.62658 -1.06420 -0.89709 Alpha occ. eigenvalues -- -0.82412 -0.79322 -0.75656 -0.74393 -0.65575 Alpha occ. eigenvalues -- -0.62854 -0.56552 -0.52878 -0.49935 -0.48994 Alpha occ. eigenvalues -- -0.46147 -0.45833 -0.44932 -0.43761 -0.41866 Alpha occ. eigenvalues -- -0.40391 -0.38852 -0.38205 -0.36681 -0.32875 Alpha occ. eigenvalues -- -0.30199 -0.28458 -0.26933 -0.26078 Alpha virt. eigenvalues -- -0.04686 -0.04133 -0.03842 -0.02309 -0.00624 Alpha virt. eigenvalues -- 0.00825 0.01290 0.03093 0.03540 0.03942 Alpha virt. eigenvalues -- 0.04368 0.05043 0.05983 0.06263 0.06879 Alpha virt. eigenvalues -- 0.07917 0.08083 0.08695 0.08919 0.10151 Alpha virt. eigenvalues -- 0.10297 0.11197 0.12233 0.12760 0.13002 Alpha virt. eigenvalues -- 0.13314 0.13931 0.14449 0.15503 0.16116 Alpha virt. eigenvalues -- 0.16509 0.17872 0.18077 0.18233 0.18935 Alpha virt. eigenvalues -- 0.19631 0.19981 0.20638 0.21117 0.22003 Alpha virt. eigenvalues -- 0.22510 0.23309 0.23444 0.24170 0.24450 Alpha virt. eigenvalues -- 0.25802 0.25964 0.27286 0.27513 0.28058 Alpha virt. eigenvalues -- 0.29584 0.29917 0.30364 0.32621 0.32781 Alpha virt. eigenvalues -- 0.34219 0.34437 0.35729 0.35947 0.37862 Alpha virt. eigenvalues -- 0.39255 0.40907 0.41972 0.43754 0.44005 Alpha virt. eigenvalues -- 0.44405 0.45385 0.45819 0.46697 0.48884 Alpha virt. eigenvalues -- 0.49761 0.50690 0.51184 0.51505 0.53009 Alpha virt. eigenvalues -- 0.55039 0.56035 0.56429 0.57191 0.59110 Alpha virt. eigenvalues -- 0.59942 0.60257 0.61966 0.62115 0.62756 Alpha virt. eigenvalues -- 0.63409 0.64440 0.65176 0.66131 0.66427 Alpha virt. eigenvalues -- 0.66915 0.67686 0.68643 0.69514 0.70552 Alpha virt. eigenvalues -- 0.71897 0.73860 0.74539 0.76217 0.77274 Alpha virt. eigenvalues -- 0.78727 0.79337 0.79527 0.80169 0.82370 Alpha virt. eigenvalues -- 0.83591 0.83972 0.86168 0.87178 0.89424 Alpha virt. eigenvalues -- 0.90566 0.92795 0.94577 0.97785 1.00683 Alpha virt. eigenvalues -- 1.03033 1.04010 1.06912 1.09490 1.10245 Alpha virt. eigenvalues -- 1.10522 1.13691 1.14752 1.16652 1.17067 Alpha virt. eigenvalues -- 1.19160 1.20641 1.21401 1.24546 1.25512 Alpha virt. eigenvalues -- 1.26427 1.28428 1.29183 1.30206 1.30388 Alpha virt. eigenvalues -- 1.31080 1.33217 1.34579 1.36268 1.38720 Alpha virt. eigenvalues -- 1.44474 1.45836 1.49316 1.51580 1.52550 Alpha virt. eigenvalues -- 1.54124 1.55471 1.58015 1.59267 1.62743 Alpha virt. eigenvalues -- 1.67008 1.67693 1.70978 1.72542 1.75228 Alpha virt. eigenvalues -- 1.81861 1.82973 1.84186 1.84932 1.85976 Alpha virt. eigenvalues -- 1.89246 1.89861 1.93561 1.94922 1.96532 Alpha virt. eigenvalues -- 1.98210 2.01626 2.04578 2.12235 2.14117 Alpha virt. eigenvalues -- 2.16462 2.21852 2.22672 2.24396 2.25521 Alpha virt. eigenvalues -- 2.31207 2.31947 2.34625 2.36740 2.43936 Alpha virt. eigenvalues -- 2.46403 2.48158 2.52560 2.56350 2.62950 Alpha virt. eigenvalues -- 2.64641 2.65840 2.68117 2.69850 2.71781 Alpha virt. eigenvalues -- 2.75237 2.78587 2.79459 2.79972 2.82882 Alpha virt. eigenvalues -- 2.83877 2.85828 2.93471 2.95321 2.98127 Alpha virt. eigenvalues -- 3.01721 3.05738 3.07909 3.10420 3.12089 Alpha virt. eigenvalues -- 3.16162 3.17409 3.17960 3.20477 3.21729 Alpha virt. eigenvalues -- 3.25441 3.27453 3.27776 3.28969 3.33602 Alpha virt. eigenvalues -- 3.34006 3.37295 3.38003 3.42104 3.42891 Alpha virt. eigenvalues -- 3.44651 3.45923 3.49151 3.50305 3.53292 Alpha virt. eigenvalues -- 3.53819 3.55498 3.57118 3.57842 3.58622 Alpha virt. eigenvalues -- 3.61202 3.62419 3.63555 3.65310 3.72132 Alpha virt. eigenvalues -- 3.74023 3.75636 3.76532 3.79113 3.81152 Alpha virt. eigenvalues -- 3.86175 3.87514 3.90357 3.91921 3.95274 Alpha virt. eigenvalues -- 3.96769 4.06518 4.07230 4.16950 4.18550 Alpha virt. eigenvalues -- 4.26887 4.33133 4.44006 4.53083 4.64837 Alpha virt. eigenvalues -- 4.75069 4.81505 5.09769 5.25708 5.31008 Alpha virt. eigenvalues -- 5.99030 6.18931 6.23946 6.24235 6.40244 Alpha virt. eigenvalues -- 6.41801 6.83491 6.83882 6.98257 7.04969 Alpha virt. eigenvalues -- 7.21108 7.23076 7.56098 7.68405 7.86691 Alpha virt. eigenvalues -- 23.59513 23.91205 23.98791 24.00987 24.04963 Alpha virt. eigenvalues -- 24.05806 24.08895 24.20678 48.11429 49.98840 Alpha virt. eigenvalues -- 289.76859 289.89406 290.096771020.95495 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.201013 0.217865 -0.170930 0.072742 0.045263 -0.005464 2 C 0.217865 5.575646 -0.488109 0.439121 -0.355613 0.135148 3 C -0.170930 -0.488109 6.736786 -0.681437 0.208867 -0.558142 4 C 0.072742 0.439121 -0.681437 8.298923 -0.756732 -0.118173 5 C 0.045263 -0.355613 0.208867 -0.756732 6.651370 0.004990 6 C -0.005464 0.135148 -0.558142 -0.118173 0.004990 6.787087 7 C 0.017669 -0.105614 0.132428 -0.773645 0.359331 0.034064 8 C 0.013922 -0.055275 -0.033397 -0.320899 -0.488830 -0.374196 9 H -0.004943 0.003081 -0.029417 0.020317 -0.003796 0.014799 10 H 0.000350 0.002646 0.021857 -0.004759 0.022251 -0.051862 11 H 0.000148 -0.000455 -0.004921 -0.002441 -0.096707 0.470273 12 Br 0.000010 -0.000201 0.046605 0.117205 -0.165783 0.085484 13 H -0.002475 -0.004739 0.014229 0.397327 -0.086260 -0.017395 14 O -0.087033 0.465691 0.183868 -0.129301 0.009670 -0.002999 15 H 0.436064 -0.073557 0.032911 -0.012464 0.001950 -0.000457 16 H 0.383259 -0.012176 -0.031198 -0.042472 -0.013266 0.001228 17 H 0.386677 -0.019617 -0.028149 0.064581 0.010244 0.001493 7 8 9 10 11 12 1 C 0.017669 0.013922 -0.004943 0.000350 0.000148 0.000010 2 C -0.105614 -0.055275 0.003081 0.002646 -0.000455 -0.000201 3 C 0.132428 -0.033397 -0.029417 0.021857 -0.004921 0.046605 4 C -0.773645 -0.320899 0.020317 -0.004759 -0.002441 0.117205 5 C 0.359331 -0.488830 -0.003796 0.022251 -0.096707 -0.165783 6 C 0.034064 -0.374196 0.014799 -0.051862 0.470273 0.085484 7 C 5.795814 0.273211 -0.074667 0.426195 -0.057161 0.045617 8 C 0.273211 7.075416 0.411836 -0.078441 0.030144 0.007073 9 H -0.074667 0.411836 0.571480 -0.005338 -0.000384 -0.000041 10 H 0.426195 -0.078441 -0.005338 0.576973 -0.005597 -0.000423 11 H -0.057161 0.030144 -0.000384 -0.005597 0.554764 -0.005818 12 Br 0.045617 0.007073 -0.000041 -0.000423 -0.005818 34.931117 13 H -0.004690 0.041474 -0.000358 0.000058 0.000019 -0.004183 14 O -0.003971 -0.081501 0.001423 0.000070 -0.000011 0.000080 15 H 0.001277 -0.005234 -0.000111 -0.000001 0.000000 -0.000045 16 H 0.013008 0.071035 0.000142 0.000004 -0.000000 -0.000038 17 H -0.009607 -0.037248 0.000043 -0.000001 -0.000000 -0.000027 13 14 15 16 17 1 C -0.002475 -0.087033 0.436064 0.383259 0.386677 2 C -0.004739 0.465691 -0.073557 -0.012176 -0.019617 3 C 0.014229 0.183868 0.032911 -0.031198 -0.028149 4 C 0.397327 -0.129301 -0.012464 -0.042472 0.064581 5 C -0.086260 0.009670 0.001950 -0.013266 0.010244 6 C -0.017395 -0.002999 -0.000457 0.001228 0.001493 7 C -0.004690 -0.003971 0.001277 0.013008 -0.009607 8 C 0.041474 -0.081501 -0.005234 0.071035 -0.037248 9 H -0.000358 0.001423 -0.000111 0.000142 0.000043 10 H 0.000058 0.000070 -0.000001 0.000004 -0.000001 11 H 0.000019 -0.000011 0.000000 -0.000000 -0.000000 12 Br -0.004183 0.000080 -0.000045 -0.000038 -0.000027 13 H 0.547285 0.001026 -0.000194 0.000007 0.000157 14 O 0.001026 8.020520 0.004238 0.000846 0.001235 15 H -0.000194 0.004238 0.514673 -0.024426 -0.024060 16 H 0.000007 0.000846 -0.024426 0.540566 -0.026701 17 H 0.000157 0.001235 -0.024060 -0.026701 0.540026 Mulliken charges: 1 1 C -0.504138 2 C 0.276158 3 C 0.648149 4 C -0.567890 5 C 0.653053 6 C -0.405878 7 C -0.069261 8 C -0.449092 9 H 0.095935 10 H 0.096018 11 H 0.118144 12 Br -0.056632 13 H 0.118713 14 O -0.383852 15 H 0.149435 16 H 0.140182 17 H 0.140955 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.073565 2 C 0.276158 3 C 0.648149 4 C -0.449177 5 C 0.653053 6 C -0.287734 7 C 0.026757 8 C -0.353156 12 Br -0.056632 14 O -0.383852 Electronic spatial extent (au): = 2558.8352 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3915 Y= 1.5204 Z= 2.6232 Tot= 3.0571 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7215 YY= -64.4401 ZZ= -76.6866 XY= 1.5629 XZ= 9.1810 YZ= -2.3325 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1055 YY= 7.1760 ZZ= -5.0705 XY= 1.5629 XZ= 9.1810 YZ= -2.3325 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -79.8716 YYY= -7.8697 ZZZ= 2.2606 XYY= -22.2304 XXY= 2.7668 XXZ= 30.7006 XZZ= -31.7099 YZZ= -9.0720 YYZ= 2.5935 XYZ= -9.0198 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2185.9847 YYYY= -609.8128 ZZZZ= -216.4870 XXXY= 83.0637 XXXZ= 97.0753 YYYX= 39.7002 YYYZ= 2.6285 ZZZX= 6.4080 ZZZY= -2.0030 XXYY= -454.5812 XXZZ= -434.5985 YYZZ= -157.8851 XXYZ= -27.4090 YYXZ= 5.0240 ZZXY= 19.0033 N-N= 6.934892493165D+02 E-N=-8.434566604366D+03 KE= 2.954130697417D+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 -0.000150270 -0.000447123 0.001130068 2 6 -0.011831415 0.004769853 -0.000249599 3 6 0.009186964 -0.002423069 0.001951842 4 6 -0.004832726 0.003572780 -0.003555916 5 6 0.003236429 0.001401856 0.002315526 6 6 0.000054330 -0.001452786 0.000016963 7 6 -0.000455061 -0.002352802 0.000173197 8 6 -0.002848399 -0.000628336 -0.002499206 9 1 -0.001608702 0.000649475 -0.000646015 10 1 -0.000326495 0.000119014 -0.000015919 11 1 -0.000134853 -0.000187033 -0.000127738 12 35 -0.000365235 -0.000071619 -0.000185308 13 1 0.001858696 -0.002514685 0.001357330 14 8 0.005462548 -0.000441425 -0.000541672 15 1 -0.000719039 -0.000043930 -0.000466918 16 1 0.001767791 -0.000229556 0.000795697 17 1 0.001705437 0.000279385 0.000547667 ------------------------------------------------------------------- Cartesian Forces: Max 0.011831415 RMS 0.002804607 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006069256 RMS 0.001766771 Search for a saddle point. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00570 0.00634 0.00730 0.01693 0.02130 Eigenvalues --- 0.02173 0.02205 0.02215 0.02217 0.02221 Eigenvalues --- 0.02249 0.02276 0.07203 0.07369 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17401 0.22000 0.23480 0.23500 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.30875 Eigenvalues --- 0.32097 0.34459 0.34459 0.35080 0.35613 Eigenvalues --- 0.35780 0.35791 0.35847 0.42387 0.42933 Eigenvalues --- 0.46307 0.46709 0.47276 0.48269 0.97983 Eigenvectors required to have negative eigenvalues: D6 D4 D2 D5 D3 1 -0.40825 -0.40825 -0.40825 -0.40825 -0.40825 D1 D9 D10 D7 D8 1 -0.40825 0.00000 0.00000 0.00000 0.00000 RFO step: Lambda0=5.704007497D-03 Lambda=-1.05890474D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02463699 RMS(Int)= 0.00057400 Iteration 2 RMS(Cart)= 0.00069047 RMS(Int)= 0.00009812 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00009812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86252 -0.00201 0.00000 -0.00647 -0.00647 2.85605 R2 2.05545 0.00083 0.00000 0.00236 0.00236 2.05781 R3 2.06563 0.00037 0.00000 0.00106 0.00106 2.06668 R4 2.06563 0.00038 0.00000 0.00111 0.00111 2.06674 R5 2.83966 0.00271 0.00000 0.00841 0.00841 2.84808 R6 2.29458 -0.00497 0.00000 -0.00507 -0.00507 2.28951 R7 2.64406 -0.00101 0.00000 -0.00224 -0.00223 2.64183 R8 2.63948 -0.00431 0.00000 -0.00951 -0.00950 2.62998 R9 2.61198 0.00238 0.00000 0.00505 0.00505 2.61703 R10 2.04321 0.00084 0.00000 0.00235 0.00235 2.04556 R11 2.62810 -0.00226 0.00000 -0.00458 -0.00459 2.62352 R12 3.62443 -0.00013 0.00000 -0.00073 -0.00073 3.62370 R13 2.62670 0.00024 0.00000 0.00053 0.00052 2.62723 R14 2.04410 -0.00017 0.00000 -0.00048 -0.00048 2.04363 R15 2.62688 0.00053 0.00000 0.00095 0.00095 2.62782 R16 2.04691 -0.00006 0.00000 -0.00016 -0.00016 2.04675 R17 2.04427 0.00136 0.00000 0.00378 0.00378 2.04805 A1 1.89693 0.00138 0.00000 0.01399 0.01401 1.91094 A2 1.93608 -0.00168 0.00000 -0.01331 -0.01342 1.92265 A3 1.93608 -0.00123 0.00000 -0.01029 -0.01042 1.92565 A4 1.90974 0.00099 0.00000 0.01117 0.01120 1.92093 A5 1.90974 0.00083 0.00000 0.01056 0.01056 1.92030 A6 1.87508 -0.00025 0.00000 -0.01183 -0.01208 1.86300 A7 2.07469 -0.00607 0.00000 -0.02417 -0.02446 2.05024 A8 2.10635 0.00570 0.00000 0.02270 0.02240 2.12875 A9 2.10214 0.00037 0.00000 0.00148 0.00120 2.10335 A10 2.05695 0.00412 0.00000 0.01656 0.01651 2.07347 A11 2.14121 -0.00597 0.00000 -0.02365 -0.02370 2.11751 A12 2.08502 0.00185 0.00000 0.00709 0.00709 2.09210 A13 2.08661 -0.00093 0.00000 -0.00370 -0.00371 2.08290 A14 2.07278 0.00382 0.00000 0.02272 0.02267 2.09545 A15 2.12379 -0.00290 0.00000 -0.01902 -0.01906 2.10473 A16 2.11841 -0.00009 0.00000 0.00052 0.00052 2.11893 A17 2.08560 -0.00067 0.00000 -0.00312 -0.00312 2.08248 A18 2.07918 0.00076 0.00000 0.00260 0.00259 2.08177 A19 2.07664 -0.00081 0.00000 -0.00299 -0.00300 2.07364 A20 2.10094 0.00020 0.00000 0.00026 0.00026 2.10120 A21 2.10560 0.00060 0.00000 0.00274 0.00274 2.10834 A22 2.10189 0.00114 0.00000 0.00502 0.00502 2.10691 A23 2.08482 -0.00025 0.00000 -0.00053 -0.00053 2.08429 A24 2.09647 -0.00089 0.00000 -0.00449 -0.00449 2.09198 A25 2.09779 -0.00117 0.00000 -0.00593 -0.00594 2.09185 A26 2.10302 -0.00069 0.00000 -0.00492 -0.00497 2.09805 A27 2.08237 0.00185 0.00000 0.01085 0.01080 2.09317 D1 3.14159 -0.00014 0.00000 0.02387 0.02377 -3.11783 D2 -0.00000 0.00018 0.00000 0.06772 0.06783 0.06783 D3 -1.04127 0.00092 0.00000 0.03845 0.03822 -1.00304 D4 2.10033 0.00125 0.00000 0.08229 0.08229 2.18262 D5 1.04127 -0.00129 0.00000 0.00819 0.00819 1.04945 D6 -2.10033 -0.00096 0.00000 0.05204 0.05226 -2.04807 D7 -1.57080 -0.00002 0.00000 0.00951 0.00937 -1.56142 D8 1.57080 0.00026 0.00000 0.02504 0.02484 1.59564 D9 1.57080 -0.00034 0.00000 -0.03423 -0.03402 1.53678 D10 -1.57080 -0.00006 0.00000 -0.01869 -0.01855 -1.58935 D11 3.14159 0.00047 0.00000 0.02232 0.02254 -3.11906 D12 -0.00000 0.00011 0.00000 0.00731 0.00732 0.00732 D13 0.00000 0.00020 0.00000 0.00731 0.00730 0.00730 D14 3.14159 -0.00015 0.00000 -0.00771 -0.00792 3.13367 D15 3.14159 -0.00051 0.00000 -0.02411 -0.02399 3.11760 D16 0.00000 -0.00013 0.00000 -0.00802 -0.00799 -0.00799 D17 0.00000 -0.00022 0.00000 -0.00834 -0.00836 -0.00836 D18 3.14159 0.00015 0.00000 0.00775 0.00764 -3.13395 D19 -0.00000 -0.00011 0.00000 -0.00429 -0.00422 -0.00422 D20 3.14159 -0.00015 0.00000 -0.00619 -0.00613 3.13547 D21 3.14159 0.00025 0.00000 0.01118 0.01109 -3.13051 D22 0.00000 0.00021 0.00000 0.00928 0.00918 0.00918 D23 0.00000 0.00004 0.00000 0.00217 0.00213 0.00213 D24 3.14159 -0.00002 0.00000 -0.00077 -0.00080 3.14079 D25 3.14159 0.00008 0.00000 0.00406 0.00404 -3.13755 D26 -0.00000 0.00002 0.00000 0.00113 0.00111 0.00111 D27 0.00000 -0.00007 0.00000 -0.00314 -0.00316 -0.00316 D28 3.14159 -0.00012 0.00000 -0.00589 -0.00590 3.13569 D29 3.14159 -0.00001 0.00000 -0.00019 -0.00022 3.14137 D30 0.00000 -0.00007 0.00000 -0.00294 -0.00296 -0.00296 D31 -0.00000 0.00016 0.00000 0.00629 0.00633 0.00633 D32 3.14159 -0.00021 0.00000 -0.00961 -0.00964 3.13196 D33 3.14159 0.00022 0.00000 0.00906 0.00907 -3.13252 D34 0.00000 -0.00015 0.00000 -0.00684 -0.00689 -0.00689 Item Value Threshold Converged? Maximum Force 0.006069 0.000450 NO RMS Force 0.001767 0.000300 NO Maximum Displacement 0.111831 0.001800 NO RMS Displacement 0.024728 0.001200 NO Predicted change in Energy=-4.993153D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001345 0.007720 0.011050 2 6 0 -0.012059 0.017077 1.522319 3 6 0 1.318637 -0.006801 2.229525 4 6 0 1.892797 -1.242359 2.542776 5 6 0 3.102265 -1.277349 3.216447 6 6 0 3.759953 -0.111091 3.583433 7 6 0 3.181937 1.112599 3.265119 8 6 0 1.968734 1.170394 2.587976 9 1 0 1.525200 2.131223 2.354167 10 1 0 3.683816 2.028648 3.551579 11 1 0 4.703492 -0.157581 4.109823 12 35 0 3.884212 -2.972514 3.654721 13 1 0 1.386308 -2.159887 2.271971 14 8 0 -1.045244 -0.002578 2.154779 15 1 0 -1.020916 0.051490 -0.361607 16 1 0 0.574896 0.859112 -0.366071 17 1 0 0.496550 -0.894472 -0.358997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511357 0.000000 3 C 2.580135 1.507137 0.000000 4 C 3.398517 2.501197 1.397995 0.000000 5 C 4.641301 3.774204 2.402007 1.384872 0.000000 6 C 5.186826 4.300313 2.793558 2.418472 1.388305 7 C 4.682509 3.799885 2.407779 2.780196 2.391771 8 C 3.444267 2.527707 1.391726 2.414371 2.769713 9 H 3.510213 2.743127 2.151593 3.398787 3.853443 10 H 5.493641 4.671595 3.388946 3.863278 3.373445 11 H 6.239987 5.381644 3.874983 3.395937 2.148471 12 Br 6.102031 5.354037 4.172387 2.862794 1.917579 13 H 3.424675 2.693804 2.154567 1.082462 2.148353 14 O 2.385587 1.211554 2.365066 3.212426 4.466991 15 H 1.088947 2.137324 3.491542 4.312679 5.618621 16 H 1.093641 2.149316 2.835503 3.822883 4.877140 17 H 1.093670 2.151501 2.857312 3.238953 4.440737 6 7 8 9 10 6 C 0.000000 7 C 1.390268 0.000000 8 C 2.416941 1.390584 0.000000 9 H 3.396055 2.147604 1.083781 0.000000 10 H 2.141330 1.083092 2.146308 2.470616 0.000000 11 H 1.081440 2.154533 3.399770 4.292143 2.476080 12 Br 2.865007 4.163307 4.687290 5.771006 5.006238 13 H 3.398778 3.862615 3.395563 4.294144 4.945682 14 O 5.014255 4.510602 3.263063 3.346647 5.333005 15 H 6.200522 5.651819 4.346261 4.264202 6.430916 16 H 5.165701 4.477327 3.281169 3.149768 5.136261 17 H 5.177475 4.936989 3.887885 4.192161 5.830601 11 12 13 14 15 11 H 0.000000 12 Br 2.966848 0.000000 13 H 4.288431 2.968482 0.000000 14 O 6.074058 5.947258 3.252716 0.000000 15 H 7.266790 7.023942 4.197695 2.517084 0.000000 16 H 6.173540 6.465269 4.090478 3.118020 1.788544 17 H 6.181563 5.648402 3.052038 3.080856 1.788170 16 17 16 H 0.000000 17 H 1.755348 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 3.439839 -1.061835 1.111083 2 6 0 2.808288 -0.588467 -0.177818 3 6 0 1.547879 0.231364 -0.074338 4 6 0 0.314859 -0.427387 -0.064458 5 6 0 -0.851373 0.316394 0.003086 6 6 0 -0.822481 1.702961 0.066239 7 6 0 0.408800 2.348506 0.058343 8 6 0 1.591931 1.620795 -0.007712 9 1 0 2.544498 2.137506 -0.022133 10 1 0 0.442700 3.430199 0.101688 11 1 0 -1.743391 2.267567 0.117781 12 35 0 -2.542580 -0.587441 0.006367 13 1 0 0.276708 -1.507562 -0.123555 14 8 0 3.260229 -0.887739 -1.261354 15 1 0 4.349364 -1.617304 0.887421 16 1 0 3.670462 -0.207559 1.753793 17 1 0 2.741652 -1.694477 1.666431 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8722018 0.4645406 0.3999788 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 693.9592460196 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= 2.09D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001258 0.000119 0.001033 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) = -2958.54093968 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000576401 0.002711620 0.000423397 2 6 -0.005089937 -0.004131824 0.000015118 3 6 0.003265339 -0.002355644 0.000702784 4 6 -0.002675830 0.001593290 -0.001221669 5 6 0.001075848 0.000461251 0.000502906 6 6 -0.000113923 -0.000130662 0.000031356 7 6 0.000278596 0.000195428 0.000082201 8 6 -0.000229016 0.000719368 0.000068784 9 1 -0.000029399 -0.000143864 -0.000071384 10 1 0.000148768 0.000110001 0.000037000 11 1 -0.000029225 0.000154295 -0.000012435 12 35 -0.000117784 -0.000107706 -0.000125080 13 1 0.000598004 -0.000350979 0.000347346 14 8 0.002406863 0.001835375 -0.000774339 15 1 0.000273697 -0.000284189 -0.000454696 16 1 0.000394439 -0.000161662 -0.000265246 17 1 0.000419961 -0.000114097 0.000713956 ------------------------------------------------------------------- Cartesian Forces: Max 0.005089937 RMS 0.001349629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002486838 RMS 0.000710427 Search for a saddle point. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00329 0.00729 0.01605 0.01935 0.02153 Eigenvalues --- 0.02184 0.02214 0.02216 0.02220 0.02248 Eigenvalues --- 0.02275 0.02702 0.06898 0.07414 0.15521 Eigenvalues --- 0.15995 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16131 0.17401 0.22046 0.23321 0.23500 Eigenvalues --- 0.23997 0.24982 0.24998 0.25001 0.30854 Eigenvalues --- 0.31977 0.34457 0.34459 0.35082 0.35613 Eigenvalues --- 0.35784 0.35791 0.35849 0.42357 0.42945 Eigenvalues --- 0.46325 0.46711 0.47279 0.48214 0.97815 Eigenvectors required to have negative eigenvalues: D3 D1 D5 D4 D2 1 -0.53114 -0.48384 -0.47750 -0.26244 -0.21513 D6 D7 D8 D10 D9 1 -0.20879 0.19661 0.15599 -0.10924 -0.06862 RFO step: Lambda0=4.676329107D-04 Lambda=-2.58054996D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05922013 RMS(Int)= 0.00399877 Iteration 2 RMS(Cart)= 0.00426306 RMS(Int)= 0.00008685 Iteration 3 RMS(Cart)= 0.00001861 RMS(Int)= 0.00008581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85605 -0.00042 0.00000 0.00077 0.00077 2.85682 R2 2.05781 -0.00011 0.00000 0.00009 0.00009 2.05791 R3 2.06668 0.00017 0.00000 -0.00025 -0.00025 2.06644 R4 2.06674 0.00004 0.00000 -0.00008 -0.00008 2.06666 R5 2.84808 0.00207 0.00000 -0.00308 -0.00308 2.84500 R6 2.28951 -0.00249 0.00000 0.00117 0.00117 2.29067 R7 2.64183 -0.00185 0.00000 0.00185 0.00185 2.64368 R8 2.62998 0.00075 0.00000 -0.00055 -0.00055 2.62943 R9 2.61703 0.00120 0.00000 -0.00119 -0.00119 2.61584 R10 2.04556 -0.00007 0.00000 0.00004 0.00004 2.04560 R11 2.62352 0.00007 0.00000 -0.00001 -0.00001 2.62350 R12 3.62370 0.00002 0.00000 -0.00002 -0.00002 3.62368 R13 2.62723 -0.00020 0.00000 0.00017 0.00017 2.62740 R14 2.04363 -0.00004 0.00000 0.00006 0.00006 2.04368 R15 2.62782 0.00011 0.00000 -0.00011 -0.00011 2.62772 R16 2.04675 0.00017 0.00000 -0.00021 -0.00021 2.04653 R17 2.04805 -0.00010 0.00000 0.00005 0.00005 2.04810 A1 1.91094 0.00109 0.00000 -0.00511 -0.00511 1.90583 A2 1.92265 0.00040 0.00000 -0.00024 -0.00025 1.92240 A3 1.92565 -0.00153 0.00000 0.00599 0.00599 1.93164 A4 1.92093 -0.00012 0.00000 -0.00249 -0.00250 1.91843 A5 1.92030 0.00013 0.00000 -0.00124 -0.00123 1.91906 A6 1.86300 -0.00001 0.00000 0.00330 0.00328 1.86628 A7 2.05024 -0.00185 0.00000 0.00335 0.00291 2.05315 A8 2.12875 0.00164 0.00000 -0.00425 -0.00468 2.12407 A9 2.10335 0.00027 0.00000 -0.00120 -0.00164 2.10171 A10 2.07347 0.00139 0.00000 -0.00296 -0.00297 2.07050 A11 2.11751 -0.00174 0.00000 0.00382 0.00381 2.12132 A12 2.09210 0.00034 0.00000 -0.00076 -0.00076 2.09134 A13 2.08290 -0.00050 0.00000 0.00112 0.00112 2.08402 A14 2.09545 0.00104 0.00000 -0.00371 -0.00371 2.09174 A15 2.10473 -0.00054 0.00000 0.00264 0.00264 2.10737 A16 2.11893 0.00038 0.00000 -0.00081 -0.00081 2.11812 A17 2.08248 -0.00055 0.00000 0.00112 0.00112 2.08360 A18 2.08177 0.00016 0.00000 -0.00031 -0.00031 2.08146 A19 2.07364 -0.00007 0.00000 0.00011 0.00011 2.07375 A20 2.10120 0.00019 0.00000 -0.00043 -0.00043 2.10077 A21 2.10834 -0.00012 0.00000 0.00033 0.00033 2.10867 A22 2.10691 -0.00043 0.00000 0.00065 0.00065 2.10756 A23 2.08429 0.00015 0.00000 -0.00022 -0.00022 2.08407 A24 2.09198 0.00028 0.00000 -0.00042 -0.00042 2.09156 A25 2.09185 0.00027 0.00000 -0.00030 -0.00030 2.09155 A26 2.09805 -0.00026 0.00000 0.00089 0.00088 2.09893 A27 2.09317 -0.00001 0.00000 -0.00053 -0.00053 2.09264 D1 -3.11783 0.00032 0.00000 -0.16832 -0.16830 2.99706 D2 0.06783 -0.00105 0.00000 -0.11367 -0.11371 -0.04587 D3 -1.00304 0.00113 0.00000 -0.17484 -0.17481 -1.17785 D4 2.18262 -0.00024 0.00000 -0.12019 -0.12022 2.06240 D5 1.04945 0.00043 0.00000 -0.16730 -0.16726 0.88219 D6 -2.04807 -0.00094 0.00000 -0.11265 -0.11267 -2.16074 D7 -1.56142 -0.00076 0.00000 0.04026 0.04028 -1.52114 D8 1.59564 -0.00076 0.00000 0.03294 0.03296 1.62860 D9 1.53678 0.00063 0.00000 -0.01364 -0.01366 1.52312 D10 -1.58935 0.00063 0.00000 -0.02095 -0.02098 -1.61033 D11 -3.11906 -0.00005 0.00000 -0.00764 -0.00763 -3.12669 D12 0.00732 0.00000 0.00000 -0.00365 -0.00364 0.00367 D13 0.00730 -0.00007 0.00000 -0.00039 -0.00040 0.00690 D14 3.13367 -0.00002 0.00000 0.00360 0.00359 3.13726 D15 3.11760 0.00006 0.00000 0.00841 0.00842 3.12602 D16 -0.00799 -0.00001 0.00000 0.00429 0.00430 -0.00369 D17 -0.00836 0.00005 0.00000 0.00103 0.00103 -0.00733 D18 -3.13395 -0.00002 0.00000 -0.00308 -0.00309 -3.13704 D19 -0.00422 0.00006 0.00000 0.00002 0.00002 -0.00419 D20 3.13547 0.00008 0.00000 0.00036 0.00036 3.13583 D21 -3.13051 -0.00001 0.00000 -0.00394 -0.00394 -3.13445 D22 0.00918 0.00001 0.00000 -0.00360 -0.00361 0.00557 D23 0.00213 -0.00003 0.00000 -0.00028 -0.00028 0.00185 D24 3.14079 -0.00000 0.00000 0.00030 0.00030 3.14109 D25 -3.13755 -0.00005 0.00000 -0.00062 -0.00062 -3.13817 D26 0.00111 -0.00002 0.00000 -0.00004 -0.00004 0.00107 D27 -0.00316 0.00002 0.00000 0.00092 0.00092 -0.00225 D28 3.13569 0.00004 0.00000 0.00157 0.00157 3.13726 D29 3.14137 -0.00002 0.00000 0.00034 0.00034 -3.14148 D30 -0.00296 0.00000 0.00000 0.00099 0.00099 -0.00197 D31 0.00633 -0.00003 0.00000 -0.00130 -0.00130 0.00503 D32 3.13196 0.00004 0.00000 0.00282 0.00282 3.13478 D33 -3.13252 -0.00005 0.00000 -0.00195 -0.00195 -3.13447 D34 -0.00689 0.00002 0.00000 0.00217 0.00217 -0.00472 Item Value Threshold Converged? Maximum Force 0.002487 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.322093 0.001800 NO RMS Displacement 0.059380 0.001200 NO Predicted change in Energy= 1.330383D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005386 -0.004695 0.010871 2 6 0 -0.008754 0.050185 1.521572 3 6 0 1.316972 0.014452 2.234123 4 6 0 1.879384 -1.229022 2.541693 5 6 0 3.089177 -1.280586 3.212419 6 6 0 3.759890 -0.122831 3.582711 7 6 0 3.194449 1.108316 3.270215 8 6 0 1.980299 1.182684 2.596513 9 1 0 1.548984 2.149758 2.365494 10 1 0 3.707490 2.017570 3.558124 11 1 0 4.704076 -0.181869 4.106738 12 35 0 3.854774 -2.985382 3.642079 13 1 0 1.361716 -2.138089 2.263511 14 8 0 -1.044570 0.018903 2.150432 15 1 0 -1.014698 -0.118955 -0.352844 16 1 0 0.445352 0.910378 -0.395130 17 1 0 0.621999 -0.837186 -0.339512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511764 0.000000 3 C 2.581371 1.505508 0.000000 4 C 3.378743 2.498416 1.398976 0.000000 5 C 4.624671 3.771882 2.403102 1.384244 0.000000 6 C 5.183464 4.298942 2.793811 2.417370 1.388297 7 C 4.693852 3.799724 2.407270 2.779081 2.391919 8 C 3.463480 2.528712 1.391436 2.414438 2.770677 9 H 3.545223 2.747172 2.151888 3.399465 3.854444 10 H 5.511636 4.672110 3.388220 3.862054 3.373375 11 H 6.235801 5.380306 3.875268 3.394817 2.148228 12 Br 6.073546 5.351454 4.173941 2.863183 1.917570 13 H 3.386058 2.686485 2.153206 1.082482 2.149386 14 O 2.383420 1.212172 2.363029 3.203110 4.461430 15 H 1.088997 2.134003 3.485238 4.241027 5.558982 16 H 1.093510 2.149393 2.911250 3.906201 4.980416 17 H 1.093628 2.156133 2.798548 3.167948 4.347389 6 7 8 9 10 6 C 0.000000 7 C 1.390359 0.000000 8 C 2.417415 1.390527 0.000000 9 H 3.396231 2.147250 1.083806 0.000000 10 H 2.141183 1.082980 2.145908 2.469613 0.000000 11 H 1.081470 2.154836 3.400257 4.292205 2.476225 12 Br 2.864739 4.163253 4.688245 5.772002 5.005824 13 H 3.398940 3.861542 3.394269 4.293146 4.944510 14 O 5.015411 4.517745 3.271576 3.363528 5.344001 15 H 6.187511 5.687677 4.400338 4.371370 6.493032 16 H 5.279857 4.586008 3.373446 3.221041 5.243628 17 H 5.073509 4.840724 3.813803 4.134996 5.732491 11 12 13 14 15 11 H 0.000000 12 Br 2.965959 0.000000 13 H 4.289016 2.972154 0.000000 14 O 6.075720 5.937534 3.233514 0.000000 15 H 7.252324 6.920085 4.070572 2.507248 0.000000 16 H 6.292579 6.565071 4.147438 3.081312 1.786914 17 H 6.071403 5.560454 3.002542 3.116114 1.787404 16 17 16 H 0.000000 17 H 1.757349 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 3.414847 -1.089946 1.110211 2 6 0 2.812140 -0.572670 -0.176102 3 6 0 1.552078 0.245301 -0.077510 4 6 0 0.320750 -0.418703 -0.069576 5 6 0 -0.848570 0.318601 0.002580 6 6 0 -0.825390 1.704952 0.072315 7 6 0 0.403206 2.355812 0.066654 8 6 0 1.589764 1.634322 -0.004746 9 1 0 2.539609 2.156177 -0.014623 10 1 0 0.432329 3.437247 0.116609 11 1 0 -1.748853 2.265064 0.127708 12 35 0 -2.536255 -0.591779 0.003792 13 1 0 0.290856 -1.499072 -0.130224 14 8 0 3.257988 -0.884926 -1.259188 15 1 0 4.225612 -1.777730 0.874564 16 1 0 3.794547 -0.257843 1.709542 17 1 0 2.657982 -1.598169 1.714269 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8577880 0.4667344 0.4008805 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 694.1561556038 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= 2.08D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.002011 0.000355 0.000216 Ang= -0.24 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2958.54047325 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000926783 0.002470486 0.000195812 2 6 -0.006313002 -0.010831410 0.000366510 3 6 0.004576070 -0.000192984 0.000759832 4 6 -0.003581635 0.001903647 -0.001967529 5 6 0.001025005 0.000509602 0.000656588 6 6 -0.000084919 0.000209440 0.000055507 7 6 0.000600546 0.000094322 0.000373726 8 6 -0.000092114 0.000657249 0.000005448 9 1 -0.000112079 -0.000212392 -0.000017962 10 1 0.000213708 0.000158488 0.000100393 11 1 -0.000036349 0.000216108 -0.000034774 12 35 -0.000201476 -0.000098642 -0.000166162 13 1 0.000787554 -0.000557149 0.000552567 14 8 0.002718886 0.004231595 -0.000843885 15 1 0.000224807 0.000790019 -0.000579834 16 1 0.000654303 0.000165287 -0.000472376 17 1 0.000547477 0.000486335 0.001016138 ------------------------------------------------------------------- Cartesian Forces: Max 0.010831410 RMS 0.002167962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002870470 RMS 0.001017569 Search for a saddle point. Step number 3 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- 0.00120 0.00727 0.01647 0.02069 0.02161 Eigenvalues --- 0.02187 0.02214 0.02216 0.02220 0.02248 Eigenvalues --- 0.02275 0.03697 0.06765 0.07409 0.15418 Eigenvalues --- 0.15997 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16197 0.17401 0.22079 0.23247 0.23516 Eigenvalues --- 0.23890 0.24908 0.25000 0.25008 0.30851 Eigenvalues --- 0.32040 0.34457 0.34465 0.35083 0.35614 Eigenvalues --- 0.35785 0.35791 0.35849 0.42361 0.42953 Eigenvalues --- 0.46404 0.46717 0.47290 0.48226 0.97878 Eigenvectors required to have negative eigenvalues: D4 D6 D3 D5 D2 1 -0.42829 -0.42323 -0.40603 -0.40097 -0.39281 D1 D10 D8 D11 D15 1 -0.37055 0.07290 0.05138 0.04443 -0.04380 RFO step: Lambda0=1.352203772D-03 Lambda=-9.80938009D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03231844 RMS(Int)= 0.00070987 Iteration 2 RMS(Cart)= 0.00112607 RMS(Int)= 0.00026744 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00026744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85682 -0.00030 0.00000 -0.00051 -0.00051 2.85631 R2 2.05791 -0.00010 0.00000 0.00017 0.00017 2.05807 R3 2.06644 0.00058 0.00000 0.00146 0.00146 2.06789 R4 2.06666 -0.00039 0.00000 -0.00120 -0.00120 2.06546 R5 2.84500 0.00281 0.00000 0.00476 0.00476 2.84975 R6 2.29067 -0.00287 0.00000 -0.00121 -0.00121 2.28946 R7 2.64368 -0.00244 0.00000 -0.00249 -0.00246 2.64122 R8 2.62943 0.00096 0.00000 0.00024 0.00027 2.62970 R9 2.61584 0.00140 0.00000 0.00137 0.00137 2.61721 R10 2.04560 -0.00005 0.00000 0.00021 0.00021 2.04580 R11 2.62350 0.00034 0.00000 0.00039 0.00036 2.62386 R12 3.62368 -0.00003 0.00000 -0.00040 -0.00040 3.62328 R13 2.62740 -0.00055 0.00000 -0.00083 -0.00086 2.62654 R14 2.04368 -0.00006 0.00000 -0.00013 -0.00013 2.04355 R15 2.62772 0.00035 0.00000 0.00064 0.00064 2.62835 R16 2.04653 0.00026 0.00000 0.00037 0.00037 2.04690 R17 2.04810 -0.00014 0.00000 0.00013 0.00013 2.04823 A1 1.90583 0.00136 0.00000 0.00913 0.00912 1.91495 A2 1.92240 0.00027 0.00000 -0.00594 -0.00598 1.91643 A3 1.93164 -0.00169 0.00000 -0.00539 -0.00544 1.92621 A4 1.91843 -0.00053 0.00000 -0.00044 -0.00043 1.91800 A5 1.91906 0.00067 0.00000 0.01170 0.01168 1.93075 A6 1.86628 -0.00013 0.00000 -0.00939 -0.00947 1.85681 A7 2.05315 -0.00210 0.00000 -0.00328 -0.00461 2.04854 A8 2.12407 0.00206 0.00000 0.00845 0.00712 2.13119 A9 2.10171 0.00033 0.00000 0.00308 0.00174 2.10345 A10 2.07050 0.00097 0.00000 0.00142 0.00123 2.07172 A11 2.12132 -0.00143 0.00000 -0.00321 -0.00341 2.11791 A12 2.09134 0.00046 0.00000 0.00157 0.00153 2.09287 A13 2.08402 -0.00076 0.00000 -0.00227 -0.00228 2.08175 A14 2.09174 0.00151 0.00000 0.00825 0.00813 2.09987 A15 2.10737 -0.00075 0.00000 -0.00621 -0.00632 2.10104 A16 2.11812 0.00065 0.00000 0.00173 0.00174 2.11987 A17 2.08360 -0.00082 0.00000 -0.00214 -0.00215 2.08146 A18 2.08146 0.00017 0.00000 0.00041 0.00040 2.08185 A19 2.07375 -0.00012 0.00000 -0.00051 -0.00052 2.07323 A20 2.10077 0.00028 0.00000 0.00064 0.00064 2.10141 A21 2.10867 -0.00016 0.00000 -0.00014 -0.00014 2.10852 A22 2.10756 -0.00066 0.00000 -0.00078 -0.00076 2.10679 A23 2.08407 0.00021 0.00000 0.00035 0.00034 2.08441 A24 2.09156 0.00044 0.00000 0.00041 0.00040 2.09196 A25 2.09155 0.00044 0.00000 0.00019 0.00018 2.09173 A26 2.09893 -0.00042 0.00000 -0.00234 -0.00246 2.09647 A27 2.09264 -0.00002 0.00000 0.00190 0.00177 2.09441 D1 2.99706 0.00200 0.00000 -0.00937 -0.00929 2.98777 D2 -0.04587 -0.00144 0.00000 -0.10489 -0.10494 -0.15082 D3 -1.17785 0.00238 0.00000 -0.00783 -0.00780 -1.18565 D4 2.06240 -0.00106 0.00000 -0.10335 -0.10345 1.95895 D5 0.88219 0.00135 0.00000 -0.02644 -0.02636 0.85584 D6 -2.16074 -0.00209 0.00000 -0.12197 -0.12201 -2.28275 D7 -1.52114 -0.00184 0.00000 -0.06021 -0.06010 -1.58124 D8 1.62860 -0.00170 0.00000 -0.02867 -0.02860 1.60000 D9 1.52312 0.00166 0.00000 0.03436 0.03428 1.55739 D10 -1.61033 0.00180 0.00000 0.06589 0.06578 -1.54455 D11 -3.12669 0.00011 0.00000 0.03925 0.03930 -3.08739 D12 0.00367 0.00005 0.00000 0.01601 0.01596 0.01964 D13 0.00690 -0.00003 0.00000 0.00825 0.00824 0.01514 D14 3.13726 -0.00009 0.00000 -0.01500 -0.01510 3.12216 D15 3.12602 -0.00012 0.00000 -0.04099 -0.04099 3.08503 D16 -0.00369 -0.00008 0.00000 -0.01672 -0.01674 -0.02042 D17 -0.00733 0.00002 0.00000 -0.00908 -0.00910 -0.01643 D18 -3.13704 0.00006 0.00000 0.01519 0.01515 -3.12189 D19 -0.00419 0.00002 0.00000 -0.00599 -0.00597 -0.01016 D20 3.13583 0.00004 0.00000 -0.00889 -0.00886 3.12697 D21 -3.13445 0.00007 0.00000 0.01737 0.01729 -3.11716 D22 0.00557 0.00008 0.00000 0.01447 0.01440 0.01997 D23 0.00185 -0.00001 0.00000 0.00445 0.00444 0.00630 D24 3.14109 0.00000 0.00000 -0.00091 -0.00092 3.14018 D25 -3.13817 -0.00002 0.00000 0.00736 0.00734 -3.13083 D26 0.00107 -0.00001 0.00000 0.00199 0.00198 0.00305 D27 -0.00225 -0.00000 0.00000 -0.00523 -0.00523 -0.00748 D28 3.13726 -0.00000 0.00000 -0.01002 -0.01003 3.12723 D29 -3.14148 -0.00001 0.00000 0.00016 0.00015 -3.14133 D30 -0.00197 -0.00002 0.00000 -0.00463 -0.00465 -0.00662 D31 0.00503 -0.00001 0.00000 0.00762 0.00763 0.01266 D32 3.13478 -0.00005 0.00000 -0.01659 -0.01662 3.11816 D33 -3.13447 -0.00000 0.00000 0.01243 0.01245 -3.12202 D34 -0.00472 -0.00004 0.00000 -0.01178 -0.01180 -0.01652 Item Value Threshold Converged? Maximum Force 0.002870 0.000450 NO RMS Force 0.001018 0.000300 NO Maximum Displacement 0.107570 0.001800 NO RMS Displacement 0.032219 0.001200 NO Predicted change in Energy=-4.130633D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012115 0.011585 0.009014 2 6 0 -0.006955 0.019819 1.520474 3 6 0 1.334190 -0.008804 2.209422 4 6 0 1.895645 -1.246850 2.534236 5 6 0 3.095611 -1.286109 3.224655 6 6 0 3.759302 -0.122809 3.590914 7 6 0 3.194389 1.102926 3.258832 8 6 0 1.990886 1.165585 2.564458 9 1 0 1.549657 2.127531 2.330446 10 1 0 3.696546 2.017047 3.551215 11 1 0 4.694828 -0.173394 4.130970 12 35 0 3.853205 -2.984536 3.691198 13 1 0 1.381637 -2.164286 2.277115 14 8 0 -1.030742 0.045068 2.167802 15 1 0 -1.029981 -0.122942 -0.354247 16 1 0 0.396370 0.954060 -0.368254 17 1 0 0.639451 -0.780262 -0.369241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511492 0.000000 3 C 2.579680 1.508025 0.000000 4 C 3.405870 2.500410 1.397674 0.000000 5 C 4.656428 3.773010 2.401003 1.384969 0.000000 6 C 5.203043 4.300204 2.793329 2.419350 1.388487 7 C 4.694040 3.800476 2.407810 2.780867 2.391321 8 C 3.445870 2.528646 1.391578 2.414503 2.768950 9 H 3.507907 2.742544 2.150581 3.398188 3.852599 10 H 5.506654 4.672125 3.388984 3.864002 3.373219 11 H 6.259397 5.381337 3.874703 3.396659 2.148728 12 Br 6.121758 5.351545 4.170861 2.861845 1.917359 13 H 3.438203 2.696480 2.157066 1.082591 2.146330 14 O 2.387277 1.211532 2.365912 3.219793 4.462708 15 H 1.089085 2.140454 3.489230 4.262134 5.584085 16 H 1.094281 2.145408 2.907065 3.939071 5.021281 17 H 1.092994 2.151510 2.779804 3.197797 4.382316 6 7 8 9 10 6 C 0.000000 7 C 1.389904 0.000000 8 C 2.416788 1.390864 0.000000 9 H 3.396372 2.148688 1.083875 0.000000 10 H 2.141144 1.083174 2.146615 2.472169 0.000000 11 H 1.081401 2.154283 3.399725 4.292813 2.476028 12 Br 2.865023 4.162731 4.686286 5.769854 5.005994 13 H 3.398085 3.863226 3.397320 4.295435 4.946279 14 O 4.999795 4.490116 3.247018 3.319874 5.305638 15 H 6.204960 5.692310 4.393720 4.350487 6.494016 16 H 5.305089 4.583320 3.344850 3.160710 5.232909 17 H 5.084146 4.820479 3.770846 4.070878 5.704449 11 12 13 14 15 11 H 0.000000 12 Br 2.967195 0.000000 13 H 4.286917 2.963291 0.000000 14 O 6.056724 5.945770 3.273037 0.000000 15 H 7.272768 6.957000 4.111818 2.527640 0.000000 16 H 6.323836 6.628831 4.206282 3.048688 1.787346 17 H 6.088207 5.627984 3.077265 3.147587 1.794240 16 17 16 H 0.000000 17 H 1.751275 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 3.458926 -1.069199 1.095592 2 6 0 2.803106 -0.597408 -0.181875 3 6 0 1.545654 0.224990 -0.052978 4 6 0 0.312145 -0.432128 -0.041009 5 6 0 -0.852791 0.315070 0.011517 6 6 0 -0.822193 1.702206 0.064577 7 6 0 0.409962 2.345296 0.056815 8 6 0 1.592293 1.614536 0.005972 9 1 0 2.546235 2.128368 -0.021534 10 1 0 0.445621 3.427533 0.084338 11 1 0 -1.742449 2.268790 0.103833 12 35 0 -2.545215 -0.585985 0.003478 13 1 0 0.267616 -1.511925 -0.104728 14 8 0 3.255060 -0.863347 -1.274040 15 1 0 4.255811 -1.773551 0.861139 16 1 0 3.867372 -0.212841 1.640821 17 1 0 2.719238 -1.530303 1.755048 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8796313 0.4636285 0.3995875 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 693.9116557031 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= 2.08D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000994 -0.001097 0.000080 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) = -2958.54087795 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000312200 -0.001224428 0.000697000 2 6 -0.004535145 0.001492955 -0.000760907 3 6 0.002039377 -0.003549573 0.001397195 4 6 -0.002229530 0.001445298 0.000005771 5 6 0.001425890 0.000419406 0.000008340 6 6 -0.000270529 -0.000377962 0.000148367 7 6 0.000354643 0.000455241 -0.000566676 8 6 -0.001040803 0.000831847 0.001113215 9 1 0.000288813 -0.000155458 -0.000284787 10 1 0.000228823 0.000075552 -0.000202720 11 1 -0.000040542 0.000137458 0.000046180 12 35 0.000038943 -0.000201859 -0.000128335 13 1 0.000506142 -0.000059445 -0.000182536 14 8 0.002799124 0.000002794 -0.001025970 15 1 0.000412624 0.000561191 -0.000480397 16 1 0.000002398 0.000423387 0.000472783 17 1 -0.000292426 -0.000276404 -0.000256522 ------------------------------------------------------------------- Cartesian Forces: Max 0.004535145 RMS 0.001156742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002913524 RMS 0.000670784 Search for a saddle point. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00081 0.00746 0.01754 0.02143 0.02181 Eigenvalues --- 0.02214 0.02216 0.02220 0.02248 0.02272 Eigenvalues --- 0.02505 0.03608 0.06720 0.07409 0.15309 Eigenvalues --- 0.15989 0.15991 0.15999 0.16000 0.16027 Eigenvalues --- 0.16205 0.17401 0.22081 0.23111 0.23511 Eigenvalues --- 0.23792 0.25000 0.25002 0.25017 0.30848 Eigenvalues --- 0.32009 0.34457 0.34465 0.35084 0.35614 Eigenvalues --- 0.35786 0.35791 0.35850 0.42353 0.42954 Eigenvalues --- 0.46394 0.46721 0.47290 0.48214 0.97839 Eigenvectors required to have negative eigenvalues: D6 D4 D5 D3 D2 1 0.42435 0.42414 0.40344 0.40323 0.36757 D1 D9 D7 D10 D8 1 0.34666 -0.12403 -0.10344 -0.09473 -0.07414 RFO step: Lambda0=6.227839399D-06 Lambda=-1.85475560D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01806218 RMS(Int)= 0.00015683 Iteration 2 RMS(Cart)= 0.00023820 RMS(Int)= 0.00002829 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85631 -0.00043 0.00000 -0.00144 -0.00144 2.85487 R2 2.05807 -0.00029 0.00000 -0.00087 -0.00087 2.05721 R3 2.06789 0.00020 0.00000 0.00077 0.00077 2.06867 R4 2.06546 0.00011 0.00000 0.00021 0.00021 2.06567 R5 2.84975 0.00179 0.00000 0.00556 0.00556 2.85532 R6 2.28946 -0.00291 0.00000 -0.00301 -0.00301 2.28645 R7 2.64122 -0.00153 0.00000 -0.00324 -0.00323 2.63799 R8 2.62970 0.00071 0.00000 0.00121 0.00122 2.63092 R9 2.61721 0.00121 0.00000 0.00251 0.00251 2.61972 R10 2.04580 -0.00015 0.00000 -0.00038 -0.00038 2.04542 R11 2.62386 -0.00005 0.00000 -0.00008 -0.00009 2.62377 R12 3.62328 0.00016 0.00000 0.00102 0.00102 3.62431 R13 2.62654 0.00007 0.00000 0.00027 0.00027 2.62680 R14 2.04355 -0.00002 0.00000 -0.00005 -0.00005 2.04350 R15 2.62835 -0.00007 0.00000 -0.00018 -0.00018 2.62817 R16 2.04690 0.00012 0.00000 0.00029 0.00029 2.04719 R17 2.04823 -0.00019 0.00000 -0.00050 -0.00050 2.04772 A1 1.91495 0.00093 0.00000 0.00659 0.00655 1.92151 A2 1.91643 -0.00115 0.00000 -0.01245 -0.01244 1.90399 A3 1.92621 0.00046 0.00000 0.00703 0.00701 1.93322 A4 1.91800 -0.00025 0.00000 -0.00488 -0.00488 1.91313 A5 1.93075 -0.00038 0.00000 0.00221 0.00215 1.93290 A6 1.85681 0.00035 0.00000 0.00104 0.00106 1.85787 A7 2.04854 -0.00103 0.00000 -0.00400 -0.00401 2.04454 A8 2.13119 0.00124 0.00000 0.00523 0.00522 2.13642 A9 2.10345 -0.00020 0.00000 -0.00121 -0.00122 2.10223 A10 2.07172 0.00202 0.00000 0.00891 0.00886 2.08058 A11 2.11791 -0.00221 0.00000 -0.00917 -0.00923 2.10868 A12 2.09287 0.00020 0.00000 0.00080 0.00080 2.09367 A13 2.08175 -0.00026 0.00000 -0.00108 -0.00111 2.08064 A14 2.09987 0.00047 0.00000 0.00348 0.00341 2.10328 A15 2.10104 -0.00019 0.00000 -0.00180 -0.00187 2.09917 A16 2.11987 0.00014 0.00000 0.00057 0.00058 2.12044 A17 2.08146 -0.00029 0.00000 -0.00112 -0.00113 2.08032 A18 2.08185 0.00015 0.00000 0.00057 0.00056 2.08242 A19 2.07323 0.00002 0.00000 0.00027 0.00026 2.07348 A20 2.10141 0.00013 0.00000 0.00067 0.00066 2.10207 A21 2.10852 -0.00015 0.00000 -0.00088 -0.00089 2.10764 A22 2.10679 -0.00034 0.00000 -0.00128 -0.00127 2.10553 A23 2.08441 0.00013 0.00000 0.00052 0.00052 2.08493 A24 2.09196 0.00021 0.00000 0.00077 0.00077 2.09273 A25 2.09173 0.00026 0.00000 0.00091 0.00086 2.09259 A26 2.09647 -0.00010 0.00000 -0.00023 -0.00032 2.09616 A27 2.09441 -0.00014 0.00000 0.00003 -0.00006 2.09435 D1 2.98777 0.00067 0.00000 -0.01975 -0.01972 2.96805 D2 -0.15082 0.00041 0.00000 -0.02424 -0.02422 -0.17504 D3 -1.18565 0.00021 0.00000 -0.02948 -0.02947 -1.21513 D4 1.95895 -0.00004 0.00000 -0.03398 -0.03398 1.92497 D5 0.85584 0.00022 0.00000 -0.03151 -0.03154 0.82430 D6 -2.28275 -0.00004 0.00000 -0.03600 -0.03604 -2.31879 D7 -1.58124 0.00019 0.00000 0.02755 0.02756 -1.55368 D8 1.60000 -0.00024 0.00000 0.01190 0.01191 1.61191 D9 1.55739 0.00045 0.00000 0.03198 0.03198 1.58937 D10 -1.54455 0.00002 0.00000 0.01633 0.01633 -1.52822 D11 -3.08739 -0.00068 0.00000 -0.02526 -0.02534 -3.11272 D12 0.01964 -0.00012 0.00000 -0.00537 -0.00540 0.01424 D13 0.01514 -0.00031 0.00000 -0.01007 -0.01006 0.00508 D14 3.12216 0.00024 0.00000 0.00982 0.00987 3.13204 D15 3.08503 0.00081 0.00000 0.02778 0.02772 3.11276 D16 -0.02042 0.00019 0.00000 0.00539 0.00534 -0.01509 D17 -0.01643 0.00034 0.00000 0.01176 0.01178 -0.00466 D18 -3.12189 -0.00029 0.00000 -0.01063 -0.01061 -3.13250 D19 -0.01016 0.00021 0.00000 0.00706 0.00705 -0.00311 D20 3.12697 0.00033 0.00000 0.01235 0.01234 3.13931 D21 -3.11716 -0.00036 0.00000 -0.01295 -0.01294 -3.13011 D22 0.01997 -0.00024 0.00000 -0.00766 -0.00765 0.01232 D23 0.00630 -0.00014 0.00000 -0.00563 -0.00562 0.00067 D24 3.14018 0.00004 0.00000 0.00220 0.00221 -3.14080 D25 -3.13083 -0.00026 0.00000 -0.01092 -0.01092 3.14143 D26 0.00305 -0.00007 0.00000 -0.00308 -0.00309 -0.00004 D27 -0.00748 0.00017 0.00000 0.00728 0.00728 -0.00020 D28 3.12723 0.00028 0.00000 0.01102 0.01102 3.13825 D29 -3.14133 -0.00002 0.00000 -0.00060 -0.00059 3.14127 D30 -0.00662 0.00009 0.00000 0.00315 0.00315 -0.00347 D31 0.01266 -0.00027 0.00000 -0.01045 -0.01046 0.00220 D32 3.11816 0.00035 0.00000 0.01191 0.01190 3.13006 D33 -3.12202 -0.00038 0.00000 -0.01421 -0.01421 -3.13623 D34 -0.01652 0.00024 0.00000 0.00816 0.00815 -0.00837 Item Value Threshold Converged? Maximum Force 0.002914 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.074670 0.001800 NO RMS Displacement 0.018005 0.001200 NO Predicted change in Energy=-8.992669D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000916 0.002374 0.012281 2 6 0 -0.015818 0.029880 1.522688 3 6 0 1.320767 -0.012025 2.226116 4 6 0 1.883481 -1.248730 2.546480 5 6 0 3.093134 -1.286885 3.222574 6 6 0 3.758679 -0.123394 3.584648 7 6 0 3.190534 1.102448 3.257932 8 6 0 1.977489 1.163338 2.580403 9 1 0 1.538682 2.124602 2.340345 10 1 0 3.699201 2.016987 3.538070 11 1 0 4.701916 -0.173021 4.111154 12 35 0 3.863906 -2.986242 3.665788 13 1 0 1.376319 -2.167976 2.283144 14 8 0 -1.042754 0.084582 2.160155 15 1 0 -1.010530 -0.140012 -0.369181 16 1 0 0.401981 0.950053 -0.359107 17 1 0 0.665852 -0.782349 -0.354480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510731 0.000000 3 C 2.578395 1.510968 0.000000 4 C 3.396819 2.508053 1.395965 0.000000 5 C 4.641262 3.780088 2.399892 1.386297 0.000000 6 C 5.187695 4.303719 2.793104 2.420856 1.388438 7 C 4.682923 3.800285 2.408884 2.782551 2.391579 8 C 3.443425 2.525225 1.392223 2.414138 2.767786 9 H 3.506294 2.733659 2.150747 3.397168 3.851349 10 H 5.493699 4.670303 3.390437 3.865876 3.373785 11 H 6.240845 5.385010 3.874462 3.398372 2.149057 12 Br 6.100556 5.361168 4.169673 2.862495 1.917900 13 H 3.429871 2.710518 2.157420 1.082392 2.146230 14 O 2.388629 1.209940 2.366415 3.238800 4.485001 15 H 1.088627 2.144175 3.490973 4.255072 5.572799 16 H 1.094691 2.135984 2.907428 3.933437 5.007458 17 H 1.093107 2.155957 2.771604 3.180519 4.352191 6 7 8 9 10 6 C 0.000000 7 C 1.390044 0.000000 8 C 2.415952 1.390766 0.000000 9 H 3.395609 2.148343 1.083608 0.000000 10 H 2.141714 1.083328 2.147122 2.472644 0.000000 11 H 1.081372 2.153853 3.398757 4.291955 2.475882 12 Br 2.865930 4.163792 4.685685 5.769245 5.007568 13 H 3.398509 3.864875 3.398150 4.296028 4.948185 14 O 5.012604 4.490200 3.234532 3.295143 5.302734 15 H 6.195030 5.687583 4.396252 4.355284 6.488515 16 H 5.288943 4.569707 3.341921 3.155740 5.215170 17 H 5.051389 4.793329 3.757610 4.058852 5.673573 11 12 13 14 15 11 H 0.000000 12 Br 2.968977 0.000000 13 H 4.287314 2.961309 0.000000 14 O 6.072396 5.980987 3.307727 0.000000 15 H 7.259926 6.938453 4.104207 2.539492 0.000000 16 H 6.303488 6.609018 4.201539 3.030343 1.784245 17 H 6.050039 5.589924 3.062970 3.161375 1.795291 16 17 16 H 0.000000 17 H 1.752388 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 3.430443 -1.088938 1.105766 2 6 0 2.810150 -0.597309 -0.181031 3 6 0 1.543334 0.218429 -0.068003 4 6 0 0.309957 -0.435404 -0.066345 5 6 0 -0.853572 0.315114 0.002511 6 6 0 -0.819388 1.701315 0.073485 7 6 0 0.414390 2.341638 0.074095 8 6 0 1.593786 1.607813 0.005128 9 1 0 2.549633 2.118176 -0.004501 10 1 0 0.453369 3.423021 0.125978 11 1 0 -1.737611 2.269939 0.127340 12 35 0 -2.547911 -0.583526 0.000944 13 1 0 0.260064 -1.514665 -0.131759 14 8 0 3.292134 -0.834321 -1.265223 15 1 0 4.224753 -1.801353 0.889792 16 1 0 3.841534 -0.235293 1.654075 17 1 0 2.673474 -1.537784 1.754163 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8853824 0.4625798 0.3991382 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 693.7943174498 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= 2.08D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999994 -0.003296 0.001307 0.000398 Ang= -0.41 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2958.54098451 A.U. after 11 cycles NFock= 11 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 0.000739701 -0.000361239 0.000253405 2 6 -0.001722124 -0.000318672 0.000299289 3 6 0.000851019 -0.001507349 0.000460751 4 6 -0.000523843 0.000801344 -0.000523363 5 6 0.000629284 0.000370949 0.000256259 6 6 -0.000017539 -0.000540840 -0.000203124 7 6 -0.000211442 0.000369958 -0.000151305 8 6 0.000001186 0.000536959 0.000155026 9 1 -0.000011980 -0.000027039 0.000033777 10 1 0.000028568 -0.000024183 0.000024991 11 1 -0.000010604 0.000019056 0.000044869 12 35 -0.000087433 -0.000004692 0.000025917 13 1 0.000128067 -0.000061426 -0.000029198 14 8 0.000591170 0.000322148 -0.000511161 15 1 -0.000002165 0.000325523 -0.000175101 16 1 0.000094098 0.000196842 -0.000038320 17 1 -0.000475963 -0.000097337 0.000077288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001722124 RMS 0.000462858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034051 RMS 0.000297726 Search for a saddle point. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00113 0.00975 0.01754 0.02145 0.02182 Eigenvalues --- 0.02214 0.02216 0.02220 0.02249 0.02278 Eigenvalues --- 0.02573 0.03411 0.06720 0.07393 0.15203 Eigenvalues --- 0.15984 0.15998 0.15998 0.16000 0.16006 Eigenvalues --- 0.16223 0.17402 0.22071 0.22779 0.23509 Eigenvalues --- 0.23667 0.24986 0.25003 0.25051 0.30845 Eigenvalues --- 0.31936 0.34456 0.34468 0.35085 0.35614 Eigenvalues --- 0.35785 0.35791 0.35850 0.42345 0.42951 Eigenvalues --- 0.46321 0.46717 0.47290 0.48183 0.97777 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 -0.48138 -0.42822 -0.40428 -0.35112 0.26884 D6 D2 D3 D5 D1 1 0.26120 0.21855 0.19011 0.18247 0.13982 RFO step: Lambda0=1.269987026D-03 Lambda=-6.77756376D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01270670 RMS(Int)= 0.00016097 Iteration 2 RMS(Cart)= 0.00018306 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85487 -0.00011 0.00000 -0.00003 -0.00003 2.85483 R2 2.05721 0.00002 0.00000 0.00017 0.00017 2.05737 R3 2.06867 0.00022 0.00000 -0.00014 -0.00014 2.06852 R4 2.06567 -0.00025 0.00000 -0.00001 -0.00001 2.06567 R5 2.85532 0.00073 0.00000 -0.00024 -0.00024 2.85508 R6 2.28645 -0.00076 0.00000 0.00025 0.00025 2.28671 R7 2.63799 -0.00080 0.00000 -0.00001 -0.00001 2.63798 R8 2.63092 0.00048 0.00000 0.00009 0.00009 2.63101 R9 2.61972 0.00045 0.00000 -0.00009 -0.00009 2.61963 R10 2.04542 -0.00000 0.00000 0.00006 0.00006 2.04548 R11 2.62377 -0.00033 0.00000 -0.00025 -0.00025 2.62351 R12 3.62431 -0.00002 0.00000 -0.00019 -0.00019 3.62412 R13 2.62680 0.00023 0.00000 0.00017 0.00017 2.62697 R14 2.04350 0.00001 0.00000 0.00002 0.00002 2.04352 R15 2.62817 -0.00017 0.00000 -0.00012 -0.00012 2.62805 R16 2.04719 -0.00000 0.00000 -0.00005 -0.00005 2.04714 R17 2.04772 -0.00003 0.00000 0.00009 0.00009 2.04781 A1 1.92151 0.00020 0.00000 -0.00021 -0.00022 1.92129 A2 1.90399 -0.00009 0.00000 0.00288 0.00288 1.90686 A3 1.93322 0.00002 0.00000 -0.00271 -0.00271 1.93050 A4 1.91313 -0.00017 0.00000 0.00176 0.00176 1.91489 A5 1.93290 -0.00012 0.00000 -0.00135 -0.00136 1.93154 A6 1.85787 0.00016 0.00000 -0.00024 -0.00024 1.85763 A7 2.04454 -0.00084 0.00000 -0.00075 -0.00075 2.04378 A8 2.13642 0.00028 0.00000 -0.00025 -0.00025 2.13617 A9 2.10223 0.00056 0.00000 0.00100 0.00099 2.10323 A10 2.08058 0.00096 0.00000 0.00017 0.00017 2.08075 A11 2.10868 -0.00103 0.00000 -0.00018 -0.00018 2.10850 A12 2.09367 0.00008 0.00000 0.00000 0.00000 2.09368 A13 2.08064 -0.00007 0.00000 0.00008 0.00008 2.08072 A14 2.10328 0.00015 0.00000 -0.00006 -0.00006 2.10322 A15 2.09917 -0.00008 0.00000 -0.00003 -0.00003 2.09914 A16 2.12044 0.00010 0.00000 -0.00002 -0.00002 2.12043 A17 2.08032 -0.00016 0.00000 0.00000 0.00000 2.08033 A18 2.08242 0.00006 0.00000 0.00001 0.00001 2.08243 A19 2.07348 -0.00000 0.00000 -0.00003 -0.00003 2.07346 A20 2.10207 0.00002 0.00000 -0.00007 -0.00007 2.10200 A21 2.10764 -0.00002 0.00000 0.00010 0.00010 2.10773 A22 2.10553 -0.00013 0.00000 0.00011 0.00011 2.10563 A23 2.08493 0.00002 0.00000 -0.00009 -0.00009 2.08484 A24 2.09273 0.00011 0.00000 -0.00002 -0.00002 2.09271 A25 2.09259 0.00003 0.00000 -0.00015 -0.00015 2.09244 A26 2.09616 -0.00002 0.00000 0.00003 0.00003 2.09618 A27 2.09435 -0.00000 0.00000 0.00011 0.00011 2.09447 D1 2.96805 0.00048 0.00000 0.03343 0.03343 3.00148 D2 -0.17504 0.00011 0.00000 0.03028 0.03028 -0.14476 D3 -1.21513 0.00033 0.00000 0.03727 0.03727 -1.17786 D4 1.92497 -0.00004 0.00000 0.03412 0.03412 1.95909 D5 0.82430 0.00048 0.00000 0.03713 0.03713 0.86143 D6 -2.31879 0.00011 0.00000 0.03398 0.03398 -2.28481 D7 -1.55368 0.00015 0.00000 -0.01282 -0.01282 -1.56651 D8 1.61191 0.00001 0.00000 -0.01253 -0.01253 1.59938 D9 1.58937 0.00051 0.00000 -0.00973 -0.00973 1.57964 D10 -1.52822 0.00037 0.00000 -0.00944 -0.00944 -1.53766 D11 -3.11272 -0.00011 0.00000 0.00059 0.00059 -3.11213 D12 0.01424 -0.00007 0.00000 -0.00009 -0.00009 0.01414 D13 0.00508 0.00001 0.00000 0.00030 0.00030 0.00538 D14 3.13204 0.00005 0.00000 -0.00038 -0.00038 3.13165 D15 3.11276 0.00015 0.00000 -0.00084 -0.00084 3.11191 D16 -0.01509 0.00013 0.00000 0.00007 0.00007 -0.01501 D17 -0.00466 0.00000 0.00000 -0.00055 -0.00055 -0.00521 D18 -3.13250 -0.00002 0.00000 0.00036 0.00036 -3.13214 D19 -0.00311 -0.00002 0.00000 -0.00008 -0.00008 -0.00320 D20 3.13931 -0.00005 0.00000 -0.00041 -0.00041 3.13890 D21 -3.13011 -0.00007 0.00000 0.00060 0.00060 -3.12951 D22 0.01232 -0.00010 0.00000 0.00027 0.00027 0.01259 D23 0.00067 0.00002 0.00000 0.00012 0.00012 0.00079 D24 -3.14080 -0.00002 0.00000 -0.00028 -0.00028 -3.14108 D25 3.14143 0.00005 0.00000 0.00045 0.00045 -3.14130 D26 -0.00004 0.00001 0.00000 0.00005 0.00005 0.00001 D27 -0.00020 -0.00002 0.00000 -0.00038 -0.00038 -0.00058 D28 3.13825 -0.00002 0.00000 -0.00047 -0.00047 3.13778 D29 3.14127 0.00003 0.00000 0.00003 0.00003 3.14130 D30 -0.00347 0.00003 0.00000 -0.00007 -0.00007 -0.00353 D31 0.00220 0.00000 0.00000 0.00060 0.00060 0.00280 D32 3.13006 0.00002 0.00000 -0.00032 -0.00032 3.12974 D33 -3.13623 0.00000 0.00000 0.00069 0.00069 -3.13554 D34 -0.00837 0.00002 0.00000 -0.00023 -0.00023 -0.00860 Item Value Threshold Converged? Maximum Force 0.001034 0.000450 NO RMS Force 0.000298 0.000300 YES Maximum Displacement 0.068726 0.001800 NO RMS Displacement 0.012708 0.001200 NO Predicted change in Energy=-6.064833D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000835 0.008750 0.012628 2 6 0 -0.016525 0.022318 1.523199 3 6 0 1.320475 -0.016241 2.225757 4 6 0 1.885279 -1.251362 2.548513 5 6 0 3.095050 -1.286268 3.224471 6 6 0 3.758774 -0.121116 3.584022 7 6 0 3.188531 1.103232 3.254977 8 6 0 1.975499 1.160954 2.577279 9 1 0 1.534908 2.121061 2.335660 10 1 0 3.695638 2.019074 3.533573 11 1 0 4.702045 -0.168268 4.110714 12 35 0 3.868204 -2.983431 3.671492 13 1 0 1.379233 -2.171955 2.287626 14 8 0 -1.044238 0.066875 2.160457 15 1 0 -1.013603 -0.103644 -0.370738 16 1 0 0.430205 0.946404 -0.352330 17 1 0 0.643285 -0.792752 -0.358290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510713 0.000000 3 C 2.577678 1.510842 0.000000 4 C 3.402355 2.508065 1.395958 0.000000 5 C 4.645160 3.780030 2.399899 1.386248 0.000000 6 C 5.187136 4.303539 2.793060 2.420686 1.388304 7 C 4.677903 3.799976 2.408765 2.782386 2.391523 8 C 3.436700 2.525022 1.392269 2.414174 2.767878 9 H 3.495260 2.733452 2.150842 3.397249 3.851483 10 H 5.486562 4.669988 3.390322 3.865682 3.373653 11 H 6.240411 5.384836 3.874428 3.398196 2.148903 12 Br 6.108183 5.361046 4.169567 2.862366 1.917800 13 H 3.440302 2.710595 2.157402 1.082421 2.146194 14 O 2.388564 1.210073 2.367074 3.235800 4.482948 15 H 1.088715 2.144068 3.492470 4.271159 5.586157 16 H 1.094616 2.138016 2.892369 3.919478 4.987958 17 H 1.093104 2.153993 2.781879 3.194115 4.369311 6 7 8 9 10 6 C 0.000000 7 C 1.390135 0.000000 8 C 2.416052 1.390703 0.000000 9 H 3.395783 2.148392 1.083654 0.000000 10 H 2.141715 1.083300 2.147032 2.472681 0.000000 11 H 1.081382 2.154001 3.398869 4.292156 2.475967 12 Br 2.865742 4.163683 4.685676 5.769277 5.007380 13 H 3.398353 3.864735 3.398193 4.296106 4.948013 14 O 5.013063 4.493144 3.238759 3.301873 5.306877 15 H 6.198065 5.679814 4.384602 4.332298 6.475069 16 H 5.264393 4.543746 3.319122 3.134562 5.187862 17 H 5.069437 4.809234 3.769526 4.067267 5.689448 11 12 13 14 15 11 H 0.000000 12 Br 2.968729 0.000000 13 H 4.287131 2.961175 0.000000 14 O 6.072772 5.976594 3.301778 0.000000 15 H 7.263348 6.961669 4.131642 2.537117 0.000000 16 H 6.277728 6.592009 4.194542 3.043296 1.785363 17 H 6.069226 5.606988 3.073221 3.151313 1.794520 16 17 16 H 0.000000 17 H 1.752170 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 3.438727 -1.073770 1.108113 2 6 0 2.809277 -0.599723 -0.180812 3 6 0 1.542956 0.216694 -0.068824 4 6 0 0.309218 -0.436431 -0.064915 5 6 0 -0.853881 0.314813 0.002281 6 6 0 -0.818979 1.701050 0.069507 7 6 0 0.415217 2.340763 0.067858 8 6 0 1.594236 1.606274 0.000810 9 1 0 2.550381 2.116131 -0.010911 10 1 0 0.454674 3.422256 0.116374 11 1 0 -1.736952 2.270235 0.121856 12 35 0 -2.548587 -0.582921 0.003108 13 1 0 0.258733 -1.515835 -0.127968 14 8 0 3.285909 -0.848479 -1.264887 15 1 0 4.254208 -1.762761 0.894614 16 1 0 3.820290 -0.210424 1.662395 17 1 0 2.691332 -1.547551 1.749836 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8870084 0.4623862 0.3990949 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 693.7925096429 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= 2.08D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999998 0.002028 -0.000260 -0.000062 Ang= 0.23 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2958.54102260 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000524971 -0.000371664 0.000282954 2 6 -0.001957171 0.000357168 0.000100367 3 6 0.000828183 -0.001774012 0.000567594 4 6 -0.000646555 0.000785251 -0.000465347 5 6 0.000652243 0.000330831 0.000224244 6 6 -0.000017197 -0.000443030 -0.000177430 7 6 -0.000153961 0.000348166 -0.000129450 8 6 -0.000034843 0.000511328 0.000120661 9 1 0.000022089 -0.000039918 0.000022902 10 1 0.000038941 -0.000005113 0.000025355 11 1 -0.000014283 0.000039345 0.000037731 12 35 -0.000066381 -0.000037803 0.000022156 13 1 0.000129542 -0.000031615 -0.000023407 14 8 0.000858212 0.000065841 -0.000485119 15 1 0.000083193 0.000262774 -0.000152308 16 1 0.000090531 0.000153728 0.000031359 17 1 -0.000337514 -0.000151276 -0.000002263 ------------------------------------------------------------------- Cartesian Forces: Max 0.001957171 RMS 0.000493051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001058955 RMS 0.000295100 Search for a saddle point. Step number 6 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00029 0.00526 0.01698 0.02134 0.02182 Eigenvalues --- 0.02212 0.02216 0.02220 0.02244 0.02260 Eigenvalues --- 0.02862 0.03247 0.06681 0.07358 0.14905 Eigenvalues --- 0.15909 0.15991 0.15998 0.16000 0.16001 Eigenvalues --- 0.16225 0.17402 0.21462 0.22141 0.23492 Eigenvalues --- 0.23570 0.24929 0.25003 0.25064 0.30834 Eigenvalues --- 0.31781 0.34452 0.34464 0.35083 0.35614 Eigenvalues --- 0.35783 0.35791 0.35849 0.42317 0.42926 Eigenvalues --- 0.46074 0.46709 0.47278 0.48106 0.97460 Eigenvectors required to have negative eigenvalues: D4 D6 D9 D3 D10 1 0.36212 0.35078 -0.33331 0.32098 -0.31583 D2 D5 D7 D8 D1 1 0.31029 0.30964 -0.29299 -0.27551 0.26915 RFO step: Lambda0=1.213804103D-05 Lambda=-1.53535622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05975399 RMS(Int)= 0.00168548 Iteration 2 RMS(Cart)= 0.00237690 RMS(Int)= 0.00003548 Iteration 3 RMS(Cart)= 0.00000310 RMS(Int)= 0.00003544 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003544 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85483 -0.00015 0.00000 -0.00152 -0.00152 2.85331 R2 2.05737 -0.00005 0.00000 -0.00023 -0.00023 2.05714 R3 2.06852 0.00016 0.00000 0.00183 0.00183 2.07035 R4 2.06567 -0.00009 0.00000 -0.00148 -0.00148 2.06418 R5 2.85508 0.00077 0.00000 0.00720 0.00720 2.86227 R6 2.28671 -0.00098 0.00000 -0.00291 -0.00291 2.28379 R7 2.63798 -0.00082 0.00000 -0.00524 -0.00523 2.63275 R8 2.63101 0.00048 0.00000 0.00274 0.00275 2.63375 R9 2.61963 0.00052 0.00000 0.00311 0.00311 2.62274 R10 2.04548 -0.00003 0.00000 -0.00011 -0.00011 2.04537 R11 2.62351 -0.00023 0.00000 -0.00185 -0.00185 2.62166 R12 3.62412 0.00001 0.00000 0.00014 0.00014 3.62425 R13 2.62697 0.00018 0.00000 0.00150 0.00150 2.62847 R14 2.04352 0.00000 0.00000 0.00006 0.00006 2.04358 R15 2.62805 -0.00015 0.00000 -0.00101 -0.00101 2.62704 R16 2.04714 0.00002 0.00000 0.00005 0.00005 2.04718 R17 2.04781 -0.00005 0.00000 -0.00030 -0.00030 2.04751 A1 1.92129 0.00023 0.00000 0.00459 0.00456 1.92585 A2 1.90686 -0.00018 0.00000 -0.00935 -0.00934 1.89752 A3 1.93050 0.00006 0.00000 0.00685 0.00683 1.93734 A4 1.91489 -0.00012 0.00000 -0.00667 -0.00668 1.90821 A5 1.93154 -0.00014 0.00000 0.00069 0.00065 1.93219 A6 1.85763 0.00014 0.00000 0.00350 0.00352 1.86115 A7 2.04378 -0.00079 0.00000 -0.00970 -0.00976 2.03402 A8 2.13617 0.00044 0.00000 0.00496 0.00490 2.14107 A9 2.10323 0.00035 0.00000 0.00466 0.00460 2.10783 A10 2.08075 0.00098 0.00000 0.01334 0.01327 2.09403 A11 2.10850 -0.00106 0.00000 -0.01403 -0.01410 2.09441 A12 2.09368 0.00008 0.00000 0.00109 0.00107 2.09474 A13 2.08072 -0.00009 0.00000 -0.00117 -0.00116 2.07956 A14 2.10322 0.00015 0.00000 0.00361 0.00359 2.10681 A15 2.09914 -0.00006 0.00000 -0.00234 -0.00236 2.09679 A16 2.12043 0.00009 0.00000 0.00089 0.00090 2.12132 A17 2.08033 -0.00015 0.00000 -0.00172 -0.00172 2.07860 A18 2.08243 0.00006 0.00000 0.00083 0.00083 2.08326 A19 2.07346 0.00000 0.00000 0.00017 0.00016 2.07362 A20 2.10200 0.00004 0.00000 0.00037 0.00037 2.10237 A21 2.10773 -0.00004 0.00000 -0.00054 -0.00054 2.10719 A22 2.10563 -0.00015 0.00000 -0.00132 -0.00132 2.10432 A23 2.08484 0.00003 0.00000 0.00005 0.00005 2.08489 A24 2.09271 0.00012 0.00000 0.00127 0.00127 2.09398 A25 2.09244 0.00006 0.00000 0.00034 0.00035 2.09279 A26 2.09618 -0.00002 0.00000 -0.00051 -0.00052 2.09566 A27 2.09447 -0.00004 0.00000 0.00022 0.00021 2.09468 D1 3.00148 0.00034 0.00000 -0.01045 -0.01044 2.99104 D2 -0.14476 0.00016 0.00000 -0.03039 -0.03038 -0.17514 D3 -1.17786 0.00022 0.00000 -0.02172 -0.02170 -1.19956 D4 1.95909 0.00004 0.00000 -0.04166 -0.04165 1.91744 D5 0.86143 0.00032 0.00000 -0.01906 -0.01908 0.84235 D6 -2.28481 0.00014 0.00000 -0.03900 -0.03903 -2.32383 D7 -1.56651 0.00017 0.00000 0.11601 0.11601 -1.45050 D8 1.59938 0.00003 0.00000 0.09698 0.09699 1.69637 D9 1.57964 0.00035 0.00000 0.13556 0.13555 1.71519 D10 -1.53766 0.00020 0.00000 0.11652 0.11653 -1.42113 D11 -3.11213 -0.00014 0.00000 -0.01708 -0.01722 -3.12935 D12 0.01414 -0.00007 0.00000 -0.00991 -0.01001 0.00413 D13 0.00538 -0.00001 0.00000 0.00158 0.00159 0.00697 D14 3.13165 0.00006 0.00000 0.00874 0.00879 3.14045 D15 3.11191 0.00017 0.00000 0.01914 0.01901 3.13092 D16 -0.01501 0.00013 0.00000 0.01525 0.01515 0.00013 D17 -0.00521 0.00001 0.00000 -0.00020 -0.00019 -0.00540 D18 -3.13214 -0.00003 0.00000 -0.00409 -0.00405 -3.13619 D19 -0.00320 0.00000 0.00000 -0.00226 -0.00229 -0.00549 D20 3.13890 -0.00003 0.00000 -0.00398 -0.00398 3.13492 D21 -3.12951 -0.00007 0.00000 -0.00947 -0.00951 -3.13902 D22 0.01259 -0.00010 0.00000 -0.01118 -0.01120 0.00139 D23 0.00079 0.00001 0.00000 0.00152 0.00153 0.00232 D24 -3.14108 -0.00002 0.00000 -0.00191 -0.00190 3.14021 D25 -3.14130 0.00004 0.00000 0.00323 0.00322 -3.13808 D26 0.00001 0.00000 0.00000 -0.00019 -0.00020 -0.00019 D27 -0.00058 -0.00002 0.00000 -0.00009 -0.00007 -0.00065 D28 3.13778 -0.00001 0.00000 0.00010 0.00008 3.13786 D29 3.14130 0.00002 0.00000 0.00335 0.00336 -3.13853 D30 -0.00353 0.00003 0.00000 0.00353 0.00352 -0.00001 D31 0.00280 0.00000 0.00000 -0.00056 -0.00059 0.00221 D32 3.12974 0.00004 0.00000 0.00332 0.00327 3.13301 D33 -3.13554 -0.00001 0.00000 -0.00074 -0.00074 -3.13629 D34 -0.00860 0.00004 0.00000 0.00313 0.00311 -0.00549 Item Value Threshold Converged? Maximum Force 0.001059 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.300397 0.001800 NO RMS Displacement 0.059653 0.001200 NO Predicted change in Energy=-7.220555D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009018 -0.044120 0.020501 2 6 0 -0.024498 0.065678 1.526039 3 6 0 1.309892 -0.002175 2.239457 4 6 0 1.884825 -1.238784 2.524466 5 6 0 3.100981 -1.281183 3.191863 6 6 0 3.759216 -0.121722 3.575327 7 6 0 3.177729 1.107351 3.282191 8 6 0 1.959198 1.172105 2.616193 9 1 0 1.510437 2.134183 2.399428 10 1 0 3.680988 2.019322 3.579899 11 1 0 4.705638 -0.175256 4.095786 12 35 0 3.885630 -2.984559 3.593204 13 1 0 1.389848 -2.157713 2.237978 14 8 0 -1.049534 0.225838 2.145875 15 1 0 -1.001052 -0.136561 -0.374779 16 1 0 0.476978 0.858549 -0.387553 17 1 0 0.626630 -0.887324 -0.296865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509908 0.000000 3 C 2.572508 1.514650 0.000000 4 C 3.348988 2.518729 1.393191 0.000000 5 C 4.598706 3.789145 2.398112 1.387894 0.000000 6 C 5.167861 4.307109 2.792495 2.421874 1.387323 7 C 4.690974 3.797817 2.409804 2.783900 2.391474 8 C 3.466990 2.519457 1.393722 2.413780 2.766530 9 H 3.557886 2.719843 2.151704 3.395984 3.850001 10 H 5.514569 4.665372 3.391951 3.867221 3.373472 11 H 6.219597 5.388491 3.873888 3.399577 2.148273 12 Br 6.036432 5.372729 4.166734 2.862367 1.917873 13 H 3.360234 2.729596 2.157021 1.082362 2.146201 14 O 2.389692 1.208531 2.372264 3.301350 4.537838 15 H 1.088592 2.146548 3.491812 4.236604 5.554977 16 H 1.095585 2.131186 2.887174 3.854957 4.927074 17 H 1.092319 2.157581 2.771870 3.109098 4.295202 6 7 8 9 10 6 C 0.000000 7 C 1.390927 0.000000 8 C 2.415366 1.390167 0.000000 9 H 3.395416 2.147909 1.083497 0.000000 10 H 2.142478 1.083324 2.147339 2.473458 0.000000 11 H 1.081415 2.154420 3.398163 4.291905 2.476332 12 Br 2.865681 4.164322 4.684394 5.767855 5.008081 13 H 3.398185 3.866205 3.399249 4.296624 4.949514 14 O 5.028738 4.465202 3.188901 3.203049 5.258407 15 H 6.185767 5.690603 4.406994 4.377223 6.496830 16 H 5.238171 4.563220 3.364190 3.234585 5.230080 17 H 5.039157 4.826642 3.808266 4.144950 5.727739 11 12 13 14 15 11 H 0.000000 12 Br 2.969374 0.000000 13 H 4.286729 2.957911 0.000000 14 O 6.089748 6.062776 3.411800 0.000000 15 H 7.249397 6.909098 4.077739 2.547034 0.000000 16 H 6.249051 6.498831 4.101777 3.024702 1.781847 17 H 6.036615 5.491093 2.936293 3.164749 1.794175 16 17 16 H 0.000000 17 H 1.754621 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 3.351591 -1.196520 1.089656 2 6 0 2.820132 -0.589978 -0.186856 3 6 0 1.540433 0.212309 -0.073402 4 6 0 0.308132 -0.437544 -0.083815 5 6 0 -0.854122 0.315633 0.006392 6 6 0 -0.816469 1.698341 0.113007 7 6 0 0.419516 2.336184 0.126240 8 6 0 1.595663 1.600709 0.035026 9 1 0 2.553388 2.107384 0.038160 10 1 0 0.461019 3.415800 0.205597 11 1 0 -1.733131 2.268053 0.180966 12 35 0 -2.549972 -0.579731 -0.019232 13 1 0 0.252164 -1.515128 -0.168600 14 8 0 3.385496 -0.705262 -1.248750 15 1 0 4.178650 -1.870301 0.872799 16 1 0 3.702575 -0.389899 1.742709 17 1 0 2.561110 -1.718033 1.634012 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8952212 0.4616200 0.3983400 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 693.7939628417 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= 2.16D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999800 -0.019616 0.003773 0.000767 Ang= -2.29 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2958.54125176 A.U. after 13 cycles NFock= 13 Conv=0.28D-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 -0.000302299 0.000063659 -0.000476780 2 6 0.001688562 -0.000289718 0.000408721 3 6 -0.000907261 0.001072698 -0.000895384 4 6 0.001019579 -0.000282742 -0.000530364 5 6 -0.000364495 -0.000212300 0.000206757 6 6 -0.000036180 0.000006995 0.000194095 7 6 -0.000149819 -0.000051273 -0.000280818 8 6 -0.000132229 0.000074615 0.000963891 9 1 -0.000204724 -0.000111694 0.000116028 10 1 0.000038660 -0.000009638 -0.000069638 11 1 0.000033396 -0.000011377 -0.000071885 12 35 0.000041693 -0.000041710 0.000010419 13 1 -0.000074020 -0.000046897 0.000015867 14 8 -0.000611065 0.000555170 0.000321884 15 1 -0.000200312 -0.000028666 0.000055533 16 1 0.000231163 -0.000483017 0.000078594 17 1 -0.000070648 -0.000204103 -0.000046920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688562 RMS 0.000446781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000982312 RMS 0.000287610 Search for a saddle point. Step number 7 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00479 0.00365 0.01714 0.02135 0.02181 Eigenvalues --- 0.02215 0.02217 0.02220 0.02244 0.02261 Eigenvalues --- 0.02862 0.03310 0.06672 0.07361 0.14884 Eigenvalues --- 0.15904 0.15990 0.15998 0.15999 0.16001 Eigenvalues --- 0.16224 0.17401 0.21337 0.22126 0.23494 Eigenvalues --- 0.23562 0.24926 0.25003 0.25056 0.30828 Eigenvalues --- 0.31774 0.34449 0.34462 0.35082 0.35614 Eigenvalues --- 0.35784 0.35791 0.35849 0.42315 0.42925 Eigenvalues --- 0.46055 0.46708 0.47271 0.48099 0.97427 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.50464 0.50438 0.47135 0.47109 -0.10473 D6 D2 D3 D5 D1 1 -0.09781 -0.08729 -0.07077 -0.06385 -0.05333 RFO step: Lambda0=4.540293164D-04 Lambda=-1.62649951D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06401930 RMS(Int)= 0.00186977 Iteration 2 RMS(Cart)= 0.00304259 RMS(Int)= 0.00001360 Iteration 3 RMS(Cart)= 0.00000599 RMS(Int)= 0.00001299 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85331 0.00043 0.00000 0.00000 0.00000 2.85332 R2 2.05714 0.00017 0.00000 -0.00007 -0.00007 2.05707 R3 2.07035 -0.00033 0.00000 -0.00143 -0.00143 2.06893 R4 2.06418 0.00013 0.00000 0.00170 0.00170 2.06588 R5 2.86227 -0.00083 0.00000 -0.00329 -0.00329 2.85899 R6 2.28379 0.00076 0.00000 0.00144 0.00144 2.28523 R7 2.63275 0.00060 0.00000 0.00220 0.00220 2.63495 R8 2.63375 -0.00011 0.00000 -0.00120 -0.00120 2.63256 R9 2.62274 -0.00023 0.00000 -0.00139 -0.00139 2.62135 R10 2.04537 0.00007 0.00000 -0.00004 -0.00004 2.04533 R11 2.62166 0.00004 0.00000 0.00087 0.00087 2.62253 R12 3.62425 0.00006 0.00000 -0.00018 -0.00018 3.62407 R13 2.62847 0.00014 0.00000 -0.00078 -0.00077 2.62770 R14 2.04358 -0.00000 0.00000 -0.00004 -0.00004 2.04354 R15 2.62704 -0.00014 0.00000 0.00048 0.00048 2.62752 R16 2.04718 -0.00001 0.00000 0.00000 0.00000 2.04719 R17 2.04751 -0.00004 0.00000 0.00026 0.00026 2.04777 A1 1.92585 -0.00017 0.00000 -0.00157 -0.00161 1.92423 A2 1.89752 0.00018 0.00000 0.01045 0.01044 1.90796 A3 1.93734 -0.00004 0.00000 -0.01033 -0.01035 1.92699 A4 1.90821 0.00018 0.00000 0.00828 0.00824 1.91645 A5 1.93219 -0.00001 0.00000 -0.00304 -0.00309 1.92910 A6 1.86115 -0.00013 0.00000 -0.00323 -0.00321 1.85794 A7 2.03402 0.00064 0.00000 0.00290 0.00288 2.03690 A8 2.14107 -0.00034 0.00000 -0.00115 -0.00117 2.13990 A9 2.10783 -0.00030 0.00000 -0.00148 -0.00150 2.10632 A10 2.09403 -0.00011 0.00000 -0.00630 -0.00630 2.08772 A11 2.09441 0.00022 0.00000 0.00673 0.00673 2.10114 A12 2.09474 -0.00010 0.00000 -0.00044 -0.00045 2.09430 A13 2.07956 0.00013 0.00000 0.00042 0.00042 2.07998 A14 2.10681 -0.00009 0.00000 -0.00177 -0.00177 2.10504 A15 2.09679 -0.00004 0.00000 0.00135 0.00136 2.09814 A16 2.12132 -0.00015 0.00000 -0.00028 -0.00029 2.12104 A17 2.07860 0.00011 0.00000 0.00071 0.00072 2.07932 A18 2.08326 0.00004 0.00000 -0.00043 -0.00043 2.08283 A19 2.07362 0.00004 0.00000 -0.00010 -0.00010 2.07351 A20 2.10237 -0.00003 0.00000 -0.00004 -0.00004 2.10233 A21 2.10719 -0.00001 0.00000 0.00015 0.00015 2.10734 A22 2.10432 0.00013 0.00000 0.00052 0.00052 2.10484 A23 2.08489 -0.00007 0.00000 -0.00001 -0.00001 2.08488 A24 2.09398 -0.00006 0.00000 -0.00051 -0.00051 2.09347 A25 2.09279 -0.00006 0.00000 -0.00010 -0.00010 2.09269 A26 2.09566 -0.00014 0.00000 0.00066 0.00066 2.09632 A27 2.09468 0.00019 0.00000 -0.00055 -0.00055 2.09413 D1 2.99104 0.00002 0.00000 0.08308 0.08309 3.07413 D2 -0.17514 0.00010 0.00000 0.09561 0.09561 -0.07953 D3 -1.19956 0.00025 0.00000 0.09879 0.09882 -1.10074 D4 1.91744 0.00033 0.00000 0.11132 0.11134 2.02878 D5 0.84235 0.00017 0.00000 0.09522 0.09519 0.93754 D6 -2.32383 0.00026 0.00000 0.10774 0.10771 -2.21612 D7 -1.45050 0.00080 0.00000 -0.12049 -0.12049 -1.57099 D8 1.69637 0.00098 0.00000 -0.11744 -0.11744 1.57893 D9 1.71519 0.00071 0.00000 -0.13276 -0.13276 1.58243 D10 -1.42113 0.00090 0.00000 -0.12971 -0.12971 -1.55084 D11 -3.12935 0.00022 0.00000 0.00023 0.00022 -3.12913 D12 0.00413 0.00009 0.00000 0.00084 0.00083 0.00496 D13 0.00697 0.00004 0.00000 -0.00280 -0.00279 0.00417 D14 3.14045 -0.00009 0.00000 -0.00219 -0.00219 3.13826 D15 3.13092 -0.00008 0.00000 -0.00467 -0.00468 3.12624 D16 0.00013 -0.00006 0.00000 -0.00490 -0.00491 -0.00478 D17 -0.00540 0.00011 0.00000 -0.00160 -0.00160 -0.00700 D18 -3.13619 0.00013 0.00000 -0.00183 -0.00183 -3.13802 D19 -0.00549 -0.00013 0.00000 0.00541 0.00540 -0.00008 D20 3.13492 -0.00004 0.00000 0.00496 0.00496 3.13988 D21 -3.13902 -0.00000 0.00000 0.00482 0.00482 -3.13420 D22 0.00139 0.00009 0.00000 0.00438 0.00438 0.00577 D23 0.00232 0.00008 0.00000 -0.00349 -0.00349 -0.00117 D24 3.14021 0.00011 0.00000 -0.00132 -0.00132 3.13889 D25 -3.13808 -0.00001 0.00000 -0.00305 -0.00305 -3.14113 D26 -0.00019 0.00002 0.00000 -0.00087 -0.00088 -0.00107 D27 -0.00065 0.00007 0.00000 -0.00103 -0.00103 -0.00168 D28 3.13786 -0.00001 0.00000 0.00127 0.00127 3.13913 D29 -3.13853 0.00004 0.00000 -0.00321 -0.00321 3.14145 D30 -0.00001 -0.00004 0.00000 -0.00091 -0.00091 -0.00092 D31 0.00221 -0.00016 0.00000 0.00355 0.00355 0.00576 D32 3.13301 -0.00018 0.00000 0.00379 0.00379 3.13680 D33 -3.13629 -0.00008 0.00000 0.00123 0.00123 -3.13505 D34 -0.00549 -0.00011 0.00000 0.00147 0.00147 -0.00402 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.323720 0.001800 NO RMS Displacement 0.064008 0.001200 NO Predicted change in Energy= 1.624587D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008315 0.016100 0.017702 2 6 0 -0.025659 0.013435 1.527228 3 6 0 1.309642 -0.027514 2.237296 4 6 0 1.882144 -1.257810 2.557985 5 6 0 3.099576 -1.284484 3.222326 6 6 0 3.759849 -0.115733 3.574474 7 6 0 3.180336 1.105457 3.248288 8 6 0 1.962281 1.154692 2.579564 9 1 0 1.517475 2.111877 2.334201 10 1 0 3.685526 2.024396 3.520181 11 1 0 4.707158 -0.156735 4.094419 12 35 0 3.884629 -2.977193 3.665380 13 1 0 1.382297 -2.182382 2.299551 14 8 0 -1.057879 0.054533 2.155894 15 1 0 -1.003477 -0.022082 -0.382009 16 1 0 0.511158 0.923706 -0.331659 17 1 0 0.598554 -0.826634 -0.351811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509911 0.000000 3 C 2.573315 1.512912 0.000000 4 C 3.403986 2.513610 1.394356 0.000000 5 C 4.638646 3.784845 2.398776 1.387156 0.000000 6 C 5.171268 4.305575 2.792730 2.421439 1.387786 7 C 4.656727 3.799074 2.409404 2.783317 2.391447 8 C 3.417238 2.522257 1.393089 2.413929 2.766978 9 H 3.469297 2.726890 2.151646 3.396742 3.850595 10 H 5.460998 4.667839 3.391306 3.866637 3.373536 11 H 6.223232 5.386927 3.874109 3.399073 2.148647 12 Br 6.106649 5.367113 4.167804 2.862263 1.917776 13 H 3.453691 2.720374 2.156991 1.082343 2.146341 14 O 2.389584 1.209292 2.370340 3.244634 4.496073 15 H 1.088554 2.145361 3.494468 4.300860 5.605349 16 H 1.094830 2.138276 2.853405 3.871518 4.920043 17 H 1.093216 2.150847 2.801377 3.209428 4.386251 6 7 8 9 10 6 C 0.000000 7 C 1.390517 0.000000 8 C 2.415590 1.390422 0.000000 9 H 3.395403 2.147916 1.083632 0.000000 10 H 2.142107 1.083324 2.147259 2.472782 0.000000 11 H 1.081396 2.154124 3.398378 4.291741 2.476047 12 Br 2.865622 4.163896 4.684751 5.768370 5.007656 13 H 3.398414 3.865609 3.398654 4.296526 4.948917 14 O 5.025123 4.501136 3.242099 3.301046 5.314276 15 H 6.192883 5.652848 4.353324 4.276305 6.434432 16 H 5.185778 4.469179 3.261032 3.087270 5.111243 17 H 5.090666 4.833145 3.791881 4.085820 5.714026 11 12 13 14 15 11 H 0.000000 12 Br 2.969110 0.000000 13 H 4.287131 2.959540 0.000000 14 O 6.085898 5.991518 3.313439 0.000000 15 H 7.257265 7.000544 4.189221 2.539642 0.000000 16 H 6.193862 6.524847 4.162923 3.066799 1.786385 17 H 6.090842 5.617919 3.079290 3.131901 1.792963 16 17 16 H 0.000000 17 H 1.752636 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 3.433957 -1.052363 1.120641 2 6 0 2.812499 -0.604625 -0.180571 3 6 0 1.540343 0.208302 -0.082231 4 6 0 0.306404 -0.440993 -0.075920 5 6 0 -0.854698 0.314224 -0.000478 6 6 0 -0.815955 1.699734 0.068871 7 6 0 0.420179 2.336507 0.063378 8 6 0 1.596271 1.598300 -0.008256 9 1 0 2.554095 2.105022 -0.016363 10 1 0 0.462655 3.417776 0.114799 11 1 0 -1.732095 2.271570 0.124648 12 35 0 -2.551339 -0.579781 0.005264 13 1 0 0.251233 -1.520254 -0.136074 14 8 0 3.298807 -0.861778 -1.257494 15 1 0 4.299989 -1.682877 0.927274 16 1 0 3.736783 -0.173316 1.698763 17 1 0 2.699738 -1.585863 1.730084 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8942516 0.4614431 0.3988306 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 693.7690371039 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= 2.09D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999752 0.022029 -0.003334 -0.000585 Ang= 2.55 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) = -2958.54110198 A.U. after 13 cycles NFock= 13 Conv=0.35D-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 0.000202920 0.000299146 -0.000135378 2 6 -0.000279110 0.000529195 0.000499967 3 6 0.000092542 -0.000503041 -0.000420359 4 6 0.000139887 0.000177834 -0.000338638 5 6 0.000083319 0.000082937 0.000362349 6 6 -0.000019099 -0.000243827 0.000016437 7 6 -0.000185916 0.000161653 -0.000177054 8 6 0.000133042 0.000233813 0.000167800 9 1 -0.000094733 -0.000038520 0.000118457 10 1 -0.000001867 -0.000010665 0.000030995 11 1 0.000022371 0.000001090 -0.000041153 12 35 0.000003795 -0.000044336 0.000007407 13 1 -0.000064338 -0.000010754 0.000085822 14 8 0.000129800 -0.000201264 -0.000114912 15 1 -0.000063016 -0.000053809 -0.000030553 16 1 0.000040256 -0.000209988 -0.000021743 17 1 -0.000139852 -0.000169463 -0.000009443 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529195 RMS 0.000196698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000273256 RMS 0.000098535 Search for a saddle point. Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00483 0.00193 0.01706 0.02131 0.02182 Eigenvalues --- 0.02213 0.02215 0.02219 0.02244 0.02264 Eigenvalues --- 0.02804 0.03317 0.06658 0.07361 0.14472 Eigenvalues --- 0.15916 0.15990 0.15997 0.16000 0.16001 Eigenvalues --- 0.16228 0.17401 0.20291 0.22101 0.23492 Eigenvalues --- 0.23552 0.24929 0.25002 0.25051 0.30816 Eigenvalues --- 0.31684 0.34447 0.34462 0.35082 0.35614 Eigenvalues --- 0.35784 0.35791 0.35849 0.42289 0.42917 Eigenvalues --- 0.45918 0.46711 0.47262 0.48055 0.97184 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.50397 0.50285 0.48339 0.48228 -0.07728 D6 D2 D3 D5 D1 1 -0.06452 -0.06102 -0.05630 -0.04354 -0.04004 RFO step: Lambda0=1.102723951D-05 Lambda=-5.51320984D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02187344 RMS(Int)= 0.00055532 Iteration 2 RMS(Cart)= 0.00058614 RMS(Int)= 0.00000640 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85332 0.00020 0.00000 0.00049 0.00049 2.85381 R2 2.05707 0.00007 0.00000 0.00018 0.00018 2.05725 R3 2.06893 -0.00015 0.00000 -0.00102 -0.00102 2.06791 R4 2.06588 0.00006 0.00000 0.00088 0.00088 2.06676 R5 2.85899 0.00001 0.00000 0.00041 0.00041 2.85940 R6 2.28523 -0.00018 0.00000 -0.00031 -0.00031 2.28492 R7 2.63495 -0.00007 0.00000 -0.00052 -0.00052 2.63443 R8 2.63256 0.00017 0.00000 0.00067 0.00067 2.63322 R9 2.62135 0.00015 0.00000 0.00055 0.00055 2.62190 R10 2.04533 0.00002 0.00000 0.00000 0.00000 2.04533 R11 2.62253 -0.00012 0.00000 -0.00033 -0.00033 2.62220 R12 3.62407 0.00004 0.00000 0.00026 0.00026 3.62434 R13 2.62770 0.00019 0.00000 0.00047 0.00047 2.62817 R14 2.04354 -0.00000 0.00000 -0.00001 -0.00001 2.04353 R15 2.62752 -0.00014 0.00000 -0.00037 -0.00037 2.62714 R16 2.04719 -0.00000 0.00000 0.00003 0.00003 2.04722 R17 2.04777 -0.00002 0.00000 -0.00003 -0.00003 2.04774 A1 1.92423 -0.00002 0.00000 0.00004 0.00001 1.92425 A2 1.90796 0.00017 0.00000 0.00718 0.00718 1.91514 A3 1.92699 -0.00008 0.00000 -0.00683 -0.00684 1.92015 A4 1.91645 0.00003 0.00000 0.00439 0.00437 1.92081 A5 1.92910 -0.00009 0.00000 -0.00423 -0.00426 1.92484 A6 1.85794 -0.00000 0.00000 -0.00035 -0.00034 1.85760 A7 2.03690 -0.00005 0.00000 -0.00150 -0.00151 2.03539 A8 2.13990 -0.00000 0.00000 0.00075 0.00074 2.14063 A9 2.10632 0.00005 0.00000 0.00085 0.00084 2.10716 A10 2.08772 0.00027 0.00000 0.00127 0.00127 2.08899 A11 2.10114 -0.00025 0.00000 -0.00120 -0.00120 2.09994 A12 2.09430 -0.00003 0.00000 -0.00012 -0.00012 2.09417 A13 2.07998 0.00005 0.00000 0.00012 0.00012 2.08010 A14 2.10504 -0.00003 0.00000 -0.00025 -0.00025 2.10479 A15 2.09814 -0.00002 0.00000 0.00010 0.00010 2.09824 A16 2.12104 -0.00004 0.00000 -0.00008 -0.00008 2.12096 A17 2.07932 -0.00001 0.00000 -0.00018 -0.00018 2.07913 A18 2.08283 0.00005 0.00000 0.00026 0.00026 2.08309 A19 2.07351 0.00002 0.00000 0.00008 0.00008 2.07360 A20 2.10233 -0.00001 0.00000 0.00009 0.00009 2.10242 A21 2.10734 -0.00001 0.00000 -0.00017 -0.00017 2.10717 A22 2.10484 0.00001 0.00000 -0.00011 -0.00011 2.10472 A23 2.08488 -0.00002 0.00000 -0.00016 -0.00016 2.08472 A24 2.09347 0.00001 0.00000 0.00027 0.00027 2.09373 A25 2.09269 -0.00001 0.00000 0.00012 0.00012 2.09281 A26 2.09632 -0.00004 0.00000 -0.00008 -0.00008 2.09624 A27 2.09413 0.00004 0.00000 -0.00005 -0.00005 2.09407 D1 3.07413 -0.00007 0.00000 0.05337 0.05337 3.12750 D2 -0.07953 0.00006 0.00000 0.06204 0.06204 -0.01749 D3 -1.10074 0.00005 0.00000 0.06341 0.06343 -1.03732 D4 2.02878 0.00019 0.00000 0.07208 0.07210 2.10088 D5 0.93754 0.00010 0.00000 0.06328 0.06327 1.00081 D6 -2.21612 0.00024 0.00000 0.07196 0.07194 -2.14418 D7 -1.57099 0.00013 0.00000 -0.01154 -0.01154 -1.58253 D8 1.57893 0.00026 0.00000 -0.00561 -0.00561 1.57331 D9 1.58243 -0.00001 0.00000 -0.02004 -0.02004 1.56239 D10 -1.55084 0.00013 0.00000 -0.01411 -0.01411 -1.56495 D11 -3.12913 0.00016 0.00000 0.00448 0.00449 -3.12464 D12 0.00496 0.00003 0.00000 0.00030 0.00031 0.00526 D13 0.00417 0.00003 0.00000 -0.00143 -0.00143 0.00274 D14 3.13826 -0.00010 0.00000 -0.00561 -0.00561 3.13265 D15 3.12624 -0.00009 0.00000 -0.00209 -0.00209 3.12415 D16 -0.00478 -0.00002 0.00000 -0.00107 -0.00107 -0.00585 D17 -0.00700 0.00004 0.00000 0.00385 0.00385 -0.00315 D18 -3.13802 0.00011 0.00000 0.00487 0.00487 -3.13315 D19 -0.00008 -0.00009 0.00000 -0.00197 -0.00197 -0.00206 D20 3.13988 -0.00005 0.00000 0.00010 0.00010 3.13998 D21 -3.13420 0.00004 0.00000 0.00219 0.00219 -3.13201 D22 0.00577 0.00008 0.00000 0.00426 0.00426 0.01003 D23 -0.00117 0.00007 0.00000 0.00289 0.00289 0.00172 D24 3.13889 0.00005 0.00000 0.00210 0.00210 3.14099 D25 -3.14113 0.00003 0.00000 0.00081 0.00081 -3.14032 D26 -0.00107 0.00001 0.00000 0.00002 0.00002 -0.00105 D27 -0.00168 -0.00000 0.00000 -0.00041 -0.00041 -0.00210 D28 3.13913 -0.00006 0.00000 -0.00295 -0.00295 3.13618 D29 3.14145 0.00002 0.00000 0.00038 0.00038 -3.14135 D30 -0.00092 -0.00004 0.00000 -0.00216 -0.00216 -0.00308 D31 0.00576 -0.00005 0.00000 -0.00293 -0.00293 0.00283 D32 3.13680 -0.00012 0.00000 -0.00395 -0.00395 3.13285 D33 -3.13505 0.00001 0.00000 -0.00037 -0.00037 -3.13543 D34 -0.00402 -0.00006 0.00000 -0.00140 -0.00140 -0.00541 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.111485 0.001800 NO RMS Displacement 0.021876 0.001200 NO Predicted change in Energy=-2.269824D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007654 0.023264 0.017151 2 6 0 -0.025890 0.008035 1.526874 3 6 0 1.311090 -0.030909 2.234356 4 6 0 1.886097 -1.259232 2.556927 5 6 0 3.102606 -1.282415 3.223699 6 6 0 3.760237 -0.111881 3.574177 7 6 0 3.177622 1.107866 3.247049 8 6 0 1.959460 1.153466 2.578671 9 1 0 1.510481 2.109332 2.335842 10 1 0 3.679658 2.028172 3.520223 11 1 0 4.707596 -0.149991 4.094240 12 35 0 3.890951 -2.973143 3.669068 13 1 0 1.387109 -2.185112 2.301536 14 8 0 -1.057831 0.029078 2.156671 15 1 0 -1.005034 0.036913 -0.382146 16 1 0 0.560250 0.901180 -0.331238 17 1 0 0.549866 -0.850993 -0.354090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510173 0.000000 3 C 2.572524 1.513131 0.000000 4 C 3.409371 2.514492 1.394081 0.000000 5 C 4.643864 3.785758 2.398874 1.387449 0.000000 6 C 5.172290 4.305879 2.792847 2.421490 1.387611 7 C 4.653740 3.798832 2.409626 2.783425 2.391572 8 C 3.412959 2.521885 1.393442 2.413910 2.767012 9 H 3.462152 2.725860 2.151903 3.396644 3.850597 10 H 5.456627 4.667492 3.391663 3.866758 3.373559 11 H 6.224317 5.387229 3.874222 3.399206 2.148539 12 Br 6.115141 5.368246 4.167831 2.862479 1.917916 13 H 3.463847 2.721501 2.156591 1.082344 2.146666 14 O 2.390155 1.209127 2.370954 3.238311 4.490857 15 H 1.088652 2.145674 3.495014 4.321665 5.622762 16 H 1.094292 2.143326 2.831046 3.842753 4.885615 17 H 1.093682 2.146497 2.819938 3.228961 4.416240 6 7 8 9 10 6 C 0.000000 7 C 1.390768 0.000000 8 C 2.415560 1.390225 0.000000 9 H 3.395388 2.147695 1.083618 0.000000 10 H 2.142248 1.083340 2.147256 2.472787 0.000000 11 H 1.081391 2.154242 3.398264 4.291626 2.475994 12 Br 2.865818 4.164321 4.684925 5.768508 5.007988 13 H 3.398476 3.865700 3.398601 4.296353 4.949014 14 O 5.024238 4.504639 3.247519 3.309953 5.319723 15 H 6.195357 5.640267 4.336054 4.243842 6.414042 16 H 5.149609 4.438185 3.238674 3.078292 5.082772 17 H 5.126797 4.869336 3.821767 4.113641 5.752868 11 12 13 14 15 11 H 0.000000 12 Br 2.969489 0.000000 13 H 4.287323 2.959790 0.000000 14 O 6.084931 5.982567 3.301720 0.000000 15 H 7.259967 7.031603 4.226334 2.539378 0.000000 16 H 6.155509 6.488944 4.140096 3.093289 1.788761 17 H 6.129091 5.643772 3.087588 3.108558 1.790777 16 17 16 H 0.000000 17 H 1.752353 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 3.443796 -1.037014 1.121979 2 6 0 2.813392 -0.604163 -0.180270 3 6 0 1.540335 0.207574 -0.080401 4 6 0 0.306502 -0.441312 -0.072314 5 6 0 -0.854835 0.314469 -0.000849 6 6 0 -0.815848 1.699962 0.065111 7 6 0 0.420529 2.336780 0.056767 8 6 0 1.596280 1.598301 -0.013844 9 1 0 2.554006 2.105047 -0.027902 10 1 0 0.462852 3.418315 0.102765 11 1 0 -1.731822 2.272163 0.119753 12 35 0 -2.551514 -0.579743 0.007480 13 1 0 0.251290 -1.520601 -0.131929 14 8 0 3.288052 -0.878941 -1.257852 15 1 0 4.340777 -1.623262 0.929886 16 1 0 3.692334 -0.156733 1.722653 17 1 0 2.728242 -1.619975 1.708731 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8938158 0.4614377 0.3988291 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 693.7363458585 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= 2.10D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.002006 -0.000336 -0.000133 Ang= 0.23 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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) = -2958.54112883 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000015980 0.000309101 -0.000056507 2 6 0.000075208 0.000005392 0.000054369 3 6 -0.000130171 -0.000054517 0.000109572 4 6 0.000048769 0.000046131 -0.000057483 5 6 0.000093431 0.000034431 -0.000013136 6 6 -0.000025472 -0.000131714 0.000025088 7 6 -0.000191330 0.000042941 0.000053792 8 6 0.000178331 0.000080419 -0.000086722 9 1 -0.000038609 -0.000015285 -0.000004508 10 1 0.000001309 -0.000015198 -0.000010828 11 1 0.000017078 -0.000004694 -0.000019874 12 35 -0.000029637 0.000019277 0.000021951 13 1 0.000009161 -0.000016164 -0.000005933 14 8 0.000076306 -0.000016858 -0.000016255 15 1 -0.000010320 -0.000068583 -0.000011021 16 1 -0.000013491 -0.000104948 0.000018588 17 1 -0.000044584 -0.000109729 -0.000001094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000309101 RMS 0.000077334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180068 RMS 0.000045522 Search for a saddle point. Step number 9 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00496 0.00138 0.01709 0.02125 0.02182 Eigenvalues --- 0.02211 0.02218 0.02219 0.02247 0.02270 Eigenvalues --- 0.02652 0.03303 0.06871 0.07435 0.13828 Eigenvalues --- 0.15917 0.15989 0.15997 0.16000 0.16001 Eigenvalues --- 0.16251 0.17401 0.19226 0.22099 0.23499 Eigenvalues --- 0.23537 0.24948 0.25002 0.25046 0.30816 Eigenvalues --- 0.31644 0.34437 0.34458 0.35083 0.35614 Eigenvalues --- 0.35786 0.35791 0.35850 0.42267 0.42920 Eigenvalues --- 0.45811 0.46728 0.47205 0.48019 0.96917 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.50675 0.50623 0.48634 0.48582 -0.05468 D6 D2 D3 D31 D19 1 -0.04101 -0.03775 -0.03386 -0.02991 -0.02503 RFO step: Lambda0=4.972451323D-07 Lambda=-5.85151511D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00811539 RMS(Int)= 0.00007857 Iteration 2 RMS(Cart)= 0.00008143 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85381 0.00005 0.00000 0.00020 0.00020 2.85402 R2 2.05725 0.00001 0.00000 0.00005 0.00005 2.05730 R3 2.06791 -0.00010 0.00000 -0.00061 -0.00061 2.06731 R4 2.06676 0.00007 0.00000 0.00051 0.00051 2.06727 R5 2.85940 -0.00005 0.00000 -0.00024 -0.00024 2.85917 R6 2.28492 -0.00007 0.00000 -0.00010 -0.00010 2.28482 R7 2.63443 -0.00000 0.00000 -0.00005 -0.00005 2.63439 R8 2.63322 0.00002 0.00000 0.00012 0.00012 2.63334 R9 2.62190 -0.00000 0.00000 0.00003 0.00003 2.62193 R10 2.04533 0.00001 0.00000 0.00003 0.00003 2.04536 R11 2.62220 -0.00009 0.00000 -0.00028 -0.00028 2.62193 R12 3.62434 -0.00002 0.00000 -0.00017 -0.00017 3.62416 R13 2.62817 0.00008 0.00000 0.00026 0.00026 2.62843 R14 2.04353 0.00001 0.00000 0.00002 0.00002 2.04355 R15 2.62714 -0.00009 0.00000 -0.00028 -0.00028 2.62687 R16 2.04722 -0.00002 0.00000 -0.00005 -0.00005 2.04717 R17 2.04774 0.00000 0.00000 0.00003 0.00003 2.04777 A1 1.92425 0.00000 0.00000 -0.00009 -0.00009 1.92415 A2 1.91514 0.00005 0.00000 0.00280 0.00280 1.91794 A3 1.92015 -0.00006 0.00000 -0.00278 -0.00278 1.91737 A4 1.92081 0.00003 0.00000 0.00199 0.00199 1.92280 A5 1.92484 -0.00005 0.00000 -0.00211 -0.00212 1.92272 A6 1.85760 0.00002 0.00000 0.00023 0.00023 1.85783 A7 2.03539 0.00018 0.00000 0.00070 0.00070 2.03608 A8 2.14063 -0.00006 0.00000 -0.00020 -0.00020 2.14044 A9 2.10716 -0.00012 0.00000 -0.00049 -0.00049 2.10667 A10 2.08899 0.00005 0.00000 0.00023 0.00023 2.08922 A11 2.09994 -0.00006 0.00000 -0.00023 -0.00023 2.09970 A12 2.09417 0.00000 0.00000 -0.00000 -0.00000 2.09417 A13 2.08010 0.00001 0.00000 0.00009 0.00009 2.08019 A14 2.10479 0.00001 0.00000 -0.00007 -0.00007 2.10472 A15 2.09824 -0.00002 0.00000 -0.00003 -0.00003 2.09821 A16 2.12096 -0.00001 0.00000 -0.00008 -0.00008 2.12088 A17 2.07913 -0.00000 0.00000 -0.00002 -0.00002 2.07911 A18 2.08309 0.00002 0.00000 0.00010 0.00010 2.08319 A19 2.07360 -0.00000 0.00000 -0.00000 -0.00000 2.07359 A20 2.10242 -0.00000 0.00000 -0.00001 -0.00001 2.10241 A21 2.10717 0.00000 0.00000 0.00001 0.00001 2.10718 A22 2.10472 0.00002 0.00000 0.00012 0.00012 2.10484 A23 2.08472 -0.00002 0.00000 -0.00013 -0.00013 2.08460 A24 2.09373 -0.00001 0.00000 0.00001 0.00001 2.09374 A25 2.09281 -0.00003 0.00000 -0.00013 -0.00013 2.09268 A26 2.09624 -0.00003 0.00000 -0.00019 -0.00019 2.09605 A27 2.09407 0.00005 0.00000 0.00030 0.00030 2.09437 D1 3.12750 -0.00004 0.00000 0.01878 0.01878 -3.13691 D2 -0.01749 -0.00003 0.00000 0.02084 0.02084 0.00335 D3 -1.03732 0.00004 0.00000 0.02303 0.02303 -1.01429 D4 2.10088 0.00004 0.00000 0.02509 0.02509 2.12597 D5 1.00081 0.00006 0.00000 0.02333 0.02332 1.02413 D6 -2.14418 0.00007 0.00000 0.02538 0.02538 -2.11880 D7 -1.58253 0.00003 0.00000 -0.00148 -0.00148 -1.58401 D8 1.57331 0.00004 0.00000 -0.00140 -0.00140 1.57192 D9 1.56239 0.00002 0.00000 -0.00349 -0.00349 1.55889 D10 -1.56495 0.00003 0.00000 -0.00341 -0.00341 -1.56837 D11 -3.12464 0.00004 0.00000 0.00145 0.00145 -3.12319 D12 0.00526 0.00002 0.00000 0.00059 0.00059 0.00586 D13 0.00274 0.00003 0.00000 0.00137 0.00137 0.00411 D14 3.13265 0.00001 0.00000 0.00051 0.00051 3.13316 D15 3.12415 -0.00007 0.00000 -0.00314 -0.00314 3.12101 D16 -0.00585 -0.00001 0.00000 -0.00042 -0.00042 -0.00627 D17 -0.00315 -0.00006 0.00000 -0.00306 -0.00306 -0.00621 D18 -3.13315 -0.00000 0.00000 -0.00034 -0.00034 -3.13349 D19 -0.00206 0.00000 0.00000 0.00070 0.00070 -0.00135 D20 3.13998 -0.00004 0.00000 -0.00144 -0.00144 3.13854 D21 -3.13201 0.00003 0.00000 0.00156 0.00156 -3.13045 D22 0.01003 -0.00001 0.00000 -0.00059 -0.00059 0.00944 D23 0.00172 -0.00002 0.00000 -0.00106 -0.00106 0.00066 D24 3.14099 -0.00001 0.00000 -0.00034 -0.00034 3.14065 D25 -3.14032 0.00002 0.00000 0.00109 0.00109 -3.13923 D26 -0.00105 0.00003 0.00000 0.00181 0.00181 0.00076 D27 -0.00210 -0.00001 0.00000 -0.00066 -0.00066 -0.00276 D28 3.13618 0.00001 0.00000 0.00074 0.00074 3.13692 D29 -3.14135 -0.00002 0.00000 -0.00139 -0.00139 3.14044 D30 -0.00308 0.00000 0.00000 0.00001 0.00001 -0.00307 D31 0.00283 0.00005 0.00000 0.00271 0.00271 0.00555 D32 3.13285 -0.00001 0.00000 -0.00001 -0.00001 3.13284 D33 -3.13543 0.00003 0.00000 0.00131 0.00131 -3.13412 D34 -0.00541 -0.00003 0.00000 -0.00141 -0.00141 -0.00683 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.038481 0.001800 NO RMS Displacement 0.008117 0.001200 NO Predicted change in Energy=-2.686318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006482 0.024815 0.016830 2 6 0 -0.025209 0.006885 1.526671 3 6 0 1.312084 -0.031353 2.233334 4 6 0 1.888443 -1.259205 2.555177 5 6 0 3.104513 -1.281557 3.222813 6 6 0 3.759912 -0.110623 3.575544 7 6 0 3.176109 1.108792 3.248707 8 6 0 1.959488 1.153588 2.577777 9 1 0 1.509435 2.109013 2.335139 10 1 0 3.676870 2.029399 3.523099 11 1 0 4.706809 -0.148004 4.096521 12 35 0 3.893362 -2.971681 3.669190 13 1 0 1.390398 -2.185460 2.299241 14 8 0 -1.056543 0.023229 2.157495 15 1 0 -1.006440 0.056870 -0.380894 16 1 0 0.576707 0.890311 -0.333216 17 1 0 0.529503 -0.861388 -0.354416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510280 0.000000 3 C 2.573061 1.513006 0.000000 4 C 3.410820 2.514532 1.394057 0.000000 5 C 4.645723 3.785782 2.398934 1.387467 0.000000 6 C 5.174073 4.305674 2.792790 2.421319 1.387463 7 C 4.654737 3.798427 2.409461 2.783250 2.391562 8 C 3.412743 2.521661 1.393506 2.413945 2.767144 9 H 3.460824 2.725380 2.151854 3.396609 3.850741 10 H 5.457475 4.667084 3.391520 3.866557 3.373455 11 H 6.226301 5.387032 3.874175 3.399073 2.148409 12 Br 6.117725 5.368187 4.167758 2.862393 1.917825 13 H 3.465536 2.721614 2.156537 1.082358 2.146675 14 O 2.390078 1.209073 2.370469 3.236624 4.489071 15 H 1.088679 2.145720 3.495357 4.328154 5.628324 16 H 1.093971 2.145209 2.824433 3.831956 4.873619 17 H 1.093953 2.144782 2.828046 3.235848 4.427616 6 7 8 9 10 6 C 0.000000 7 C 1.390907 0.000000 8 C 2.415635 1.390079 0.000000 9 H 3.395591 2.147754 1.083632 0.000000 10 H 2.142275 1.083314 2.147109 2.472925 0.000000 11 H 1.081401 2.154384 3.398308 4.291829 2.476020 12 Br 2.865699 4.164315 4.684964 5.768556 5.007895 13 H 3.398307 3.865533 3.398630 4.296272 4.948820 14 O 5.022651 4.503836 3.248199 3.311540 5.319285 15 H 6.196738 5.636866 4.330502 4.232936 6.408231 16 H 5.139365 4.431117 3.233462 3.078203 5.077371 17 H 5.142351 4.885553 3.834415 4.125197 5.770415 11 12 13 14 15 11 H 0.000000 12 Br 2.969420 0.000000 13 H 4.287193 2.959684 0.000000 14 O 6.083204 5.979654 3.299382 0.000000 15 H 7.261572 7.041545 4.237452 2.539106 0.000000 16 H 6.144787 6.475680 4.129442 3.102093 1.789763 17 H 6.145701 5.653166 3.088074 3.099644 1.789699 16 17 16 H 0.000000 17 H 1.752463 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 3.446915 -1.035172 1.120841 2 6 0 2.813405 -0.603540 -0.180430 3 6 0 1.540303 0.207751 -0.079416 4 6 0 0.306535 -0.441193 -0.070336 5 6 0 -0.854924 0.314497 0.000432 6 6 0 -0.816059 1.699963 0.063899 7 6 0 0.420410 2.336899 0.055018 8 6 0 1.596225 1.598544 -0.012872 9 1 0 2.554034 2.105150 -0.027396 10 1 0 0.462532 3.418469 0.099776 11 1 0 -1.732088 2.272171 0.117724 12 35 0 -2.551433 -0.579850 0.007703 13 1 0 0.251430 -1.520530 -0.129459 14 8 0 3.284817 -0.880827 -1.258734 15 1 0 4.354103 -1.605091 0.927388 16 1 0 3.676053 -0.157507 1.732374 17 1 0 2.738676 -1.637779 1.697031 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8937612 0.4614700 0.3988401 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 693.7470034108 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= 2.10D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000105 -0.000101 -0.000063 Ang= 0.02 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) = -2958.54113141 A.U. after 10 cycles NFock= 10 Conv=0.25D-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 -0.000022295 0.000068680 -0.000000256 2 6 0.000078928 0.000004010 -0.000058716 3 6 0.000015547 -0.000064799 -0.000036869 4 6 -0.000042584 0.000026325 -0.000020135 5 6 -0.000011856 0.000005145 0.000066522 6 6 0.000013394 -0.000005509 -0.000021408 7 6 0.000013440 0.000004681 -0.000052918 8 6 -0.000020123 0.000026454 0.000090198 9 1 -0.000000493 -0.000007105 -0.000013217 10 1 0.000004443 0.000001840 0.000006728 11 1 -0.000007133 0.000007917 0.000010323 12 35 0.000007684 -0.000006550 -0.000013557 13 1 0.000013666 -0.000006150 -0.000001166 14 8 -0.000031630 0.000008146 0.000037058 15 1 0.000004631 -0.000024457 0.000003957 16 1 -0.000008124 -0.000015685 0.000007602 17 1 -0.000007495 -0.000022944 -0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090198 RMS 0.000030096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075605 RMS 0.000016386 Search for a saddle point. Step number 10 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00498 0.00130 0.01691 0.02119 0.02181 Eigenvalues --- 0.02212 0.02219 0.02221 0.02255 0.02269 Eigenvalues --- 0.02629 0.03327 0.06904 0.07472 0.13698 Eigenvalues --- 0.15912 0.15989 0.15996 0.16000 0.16001 Eigenvalues --- 0.16236 0.17401 0.19077 0.22105 0.23498 Eigenvalues --- 0.23536 0.24963 0.25001 0.25039 0.30815 Eigenvalues --- 0.31642 0.34427 0.34457 0.35083 0.35614 Eigenvalues --- 0.35787 0.35791 0.35850 0.42264 0.42917 Eigenvalues --- 0.45776 0.46729 0.47185 0.48015 0.96893 Eigenvectors required to have negative eigenvalues: D10 D9 D8 D7 D4 1 0.50757 0.50755 0.48755 0.48753 -0.04034 D6 D31 D2 D19 D32 1 -0.02926 -0.02732 -0.02416 -0.02375 -0.02254 RFO step: Lambda0=2.460198178D-08 Lambda=-2.45822245D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079488 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85402 -0.00001 0.00000 -0.00003 -0.00003 2.85399 R2 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R3 2.06731 -0.00002 0.00000 -0.00007 -0.00007 2.06723 R4 2.06727 0.00002 0.00000 0.00007 0.00007 2.06734 R5 2.85917 -0.00001 0.00000 -0.00002 -0.00002 2.85914 R6 2.28482 0.00005 0.00000 0.00005 0.00005 2.28487 R7 2.63439 -0.00002 0.00000 -0.00005 -0.00005 2.63433 R8 2.63334 0.00002 0.00000 0.00005 0.00005 2.63339 R9 2.62193 0.00002 0.00000 0.00005 0.00005 2.62198 R10 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 R11 2.62193 0.00001 0.00000 0.00001 0.00001 2.62194 R12 3.62416 0.00001 0.00000 0.00003 0.00003 3.62419 R13 2.62843 -0.00000 0.00000 -0.00000 -0.00000 2.62843 R14 2.04355 -0.00000 0.00000 -0.00000 -0.00000 2.04355 R15 2.62687 -0.00001 0.00000 -0.00002 -0.00002 2.62685 R16 2.04717 0.00001 0.00000 0.00002 0.00002 2.04718 R17 2.04777 -0.00000 0.00000 -0.00001 -0.00001 2.04776 A1 1.92415 -0.00000 0.00000 -0.00005 -0.00005 1.92410 A2 1.91794 0.00001 0.00000 0.00020 0.00020 1.91814 A3 1.91737 -0.00001 0.00000 -0.00020 -0.00020 1.91717 A4 1.92280 0.00001 0.00000 0.00022 0.00022 1.92302 A5 1.92272 -0.00001 0.00000 -0.00025 -0.00025 1.92248 A6 1.85783 0.00001 0.00000 0.00007 0.00007 1.85790 A7 2.03608 0.00008 0.00000 0.00033 0.00033 2.03641 A8 2.14044 -0.00002 0.00000 -0.00009 -0.00009 2.14035 A9 2.10667 -0.00005 0.00000 -0.00024 -0.00024 2.10642 A10 2.08922 0.00003 0.00000 0.00007 0.00007 2.08929 A11 2.09970 -0.00003 0.00000 -0.00009 -0.00009 2.09961 A12 2.09417 0.00000 0.00000 0.00001 0.00001 2.09418 A13 2.08019 -0.00001 0.00000 -0.00003 -0.00003 2.08016 A14 2.10472 0.00002 0.00000 0.00009 0.00009 2.10481 A15 2.09821 -0.00001 0.00000 -0.00007 -0.00007 2.09815 A16 2.12088 0.00000 0.00000 0.00001 0.00001 2.12089 A17 2.07911 -0.00001 0.00000 -0.00003 -0.00003 2.07908 A18 2.08319 0.00000 0.00000 0.00002 0.00002 2.08321 A19 2.07359 0.00000 0.00000 0.00001 0.00001 2.07360 A20 2.10241 0.00001 0.00000 0.00005 0.00005 2.10245 A21 2.10718 -0.00001 0.00000 -0.00005 -0.00005 2.10713 A22 2.10484 -0.00000 0.00000 -0.00002 -0.00002 2.10482 A23 2.08460 -0.00000 0.00000 -0.00002 -0.00002 2.08458 A24 2.09374 0.00001 0.00000 0.00005 0.00005 2.09379 A25 2.09268 0.00001 0.00000 0.00003 0.00003 2.09271 A26 2.09605 -0.00001 0.00000 -0.00006 -0.00006 2.09598 A27 2.09437 0.00001 0.00000 0.00005 0.00005 2.09442 D1 -3.13691 -0.00001 0.00000 0.00059 0.00059 -3.13631 D2 0.00335 -0.00001 0.00000 0.00069 0.00069 0.00404 D3 -1.01429 0.00000 0.00000 0.00097 0.00097 -1.01332 D4 2.12597 0.00000 0.00000 0.00106 0.00106 2.12703 D5 1.02413 0.00001 0.00000 0.00106 0.00106 1.02519 D6 -2.11880 0.00001 0.00000 0.00115 0.00115 -2.11764 D7 -1.58401 -0.00000 0.00000 -0.00158 -0.00158 -1.58559 D8 1.57192 0.00001 0.00000 -0.00050 -0.00050 1.57142 D9 1.55889 -0.00000 0.00000 -0.00167 -0.00167 1.55722 D10 -1.56837 0.00001 0.00000 -0.00059 -0.00059 -1.56895 D11 -3.12319 0.00001 0.00000 0.00084 0.00084 -3.12235 D12 0.00586 0.00001 0.00000 0.00080 0.00080 0.00666 D13 0.00411 -0.00000 0.00000 -0.00024 -0.00024 0.00387 D14 3.13316 -0.00000 0.00000 -0.00028 -0.00028 3.13288 D15 3.12101 0.00000 0.00000 -0.00009 -0.00009 3.12092 D16 -0.00627 -0.00002 0.00000 -0.00093 -0.00093 -0.00720 D17 -0.00621 0.00002 0.00000 0.00099 0.00099 -0.00522 D18 -3.13349 0.00000 0.00000 0.00016 0.00016 -3.13333 D19 -0.00135 -0.00001 0.00000 -0.00053 -0.00053 -0.00189 D20 3.13854 0.00001 0.00000 0.00047 0.00047 3.13901 D21 -3.13045 -0.00001 0.00000 -0.00050 -0.00050 -3.13095 D22 0.00944 0.00001 0.00000 0.00050 0.00050 0.00995 D23 0.00066 0.00001 0.00000 0.00054 0.00054 0.00120 D24 3.14065 0.00001 0.00000 0.00022 0.00022 3.14087 D25 -3.13923 -0.00001 0.00000 -0.00046 -0.00046 -3.13969 D26 0.00076 -0.00002 0.00000 -0.00078 -0.00078 -0.00002 D27 -0.00276 0.00001 0.00000 0.00023 0.00023 -0.00253 D28 3.13692 -0.00001 0.00000 -0.00037 -0.00037 3.13655 D29 3.14044 0.00001 0.00000 0.00055 0.00055 3.14099 D30 -0.00307 -0.00000 0.00000 -0.00005 -0.00005 -0.00312 D31 0.00555 -0.00002 0.00000 -0.00099 -0.00099 0.00456 D32 3.13284 -0.00000 0.00000 -0.00016 -0.00016 3.13268 D33 -3.13412 -0.00001 0.00000 -0.00039 -0.00039 -3.13451 D34 -0.00683 0.00001 0.00000 0.00044 0.00044 -0.00638 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.002935 0.001800 NO RMS Displacement 0.000795 0.001200 YES Predicted change in Energy=-1.106102D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006067 0.025570 0.016582 2 6 0 -0.024887 0.006423 1.526410 3 6 0 1.312520 -0.031733 2.232832 4 6 0 1.888685 -1.259471 2.555343 5 6 0 3.104416 -1.281598 3.223662 6 6 0 3.759924 -0.110553 3.575849 7 6 0 3.176295 1.108764 3.248346 8 6 0 1.959612 1.153334 2.577539 9 1 0 1.509569 2.108651 2.334475 10 1 0 3.676999 2.029444 3.522627 11 1 0 4.706631 -0.147724 4.097181 12 35 0 3.893387 -2.971619 3.670281 13 1 0 1.390833 -2.185846 2.299477 14 8 0 -1.056004 0.021676 2.157668 15 1 0 -1.007052 0.058058 -0.380568 16 1 0 0.576485 0.890983 -0.333237 17 1 0 0.528442 -0.860728 -0.355458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510266 0.000000 3 C 2.573299 1.512993 0.000000 4 C 3.411874 2.514548 1.394030 0.000000 5 C 4.646914 3.785789 2.398916 1.387494 0.000000 6 C 5.174781 4.305657 2.792793 2.421359 1.387471 7 C 4.654885 3.798393 2.409493 2.783294 2.391570 8 C 3.412725 2.521610 1.393533 2.413949 2.767118 9 H 3.460112 2.725232 2.151837 3.396580 3.850711 10 H 5.457436 4.667061 3.391575 3.866609 3.373461 11 H 6.227088 5.387012 3.874176 3.399127 2.148442 12 Br 6.119143 5.368220 4.167741 2.862406 1.917841 13 H 3.466922 2.721753 2.156567 1.082357 2.146659 14 O 2.390033 1.209099 2.370318 3.235842 4.488202 15 H 1.088666 2.145665 3.495474 4.329059 5.629327 16 H 1.093933 2.145316 2.824510 3.832781 4.874635 17 H 1.093990 2.144656 2.828649 3.237595 4.429771 6 7 8 9 10 6 C 0.000000 7 C 1.390905 0.000000 8 C 2.415607 1.390067 0.000000 9 H 3.395582 2.147769 1.083628 0.000000 10 H 2.142265 1.083322 2.147133 2.473001 0.000000 11 H 1.081398 2.154347 3.398261 4.291803 2.475948 12 Br 2.865734 4.164346 4.684955 5.768545 5.007920 13 H 3.398317 3.865577 3.398669 4.296281 4.948871 14 O 5.022140 4.503742 3.248212 3.311931 5.319357 15 H 6.197236 5.636790 4.330257 4.231994 6.407935 16 H 5.139875 4.431047 3.233339 3.077344 5.077102 17 H 5.143969 4.886453 3.834992 4.124992 5.771140 11 12 13 14 15 11 H 0.000000 12 Br 2.969511 0.000000 13 H 4.287213 2.959614 0.000000 14 O 6.082629 5.978652 3.298526 0.000000 15 H 7.262146 7.042913 4.238821 2.538969 0.000000 16 H 6.145374 6.476857 4.130523 3.102470 1.789859 17 H 6.147490 5.655553 3.090038 3.099178 1.789565 16 17 16 H 0.000000 17 H 1.752510 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 3.448462 -1.033979 1.120611 2 6 0 2.813354 -0.603604 -0.180280 3 6 0 1.540238 0.207606 -0.078978 4 6 0 0.306475 -0.441292 -0.069988 5 6 0 -0.854991 0.314507 0.000038 6 6 0 -0.816077 1.699980 0.063476 7 6 0 0.420411 2.336874 0.054677 8 6 0 1.596172 1.598469 -0.013377 9 1 0 2.554024 2.104983 -0.027986 10 1 0 0.462530 3.418466 0.099069 11 1 0 -1.732067 2.272280 0.116923 12 35 0 -2.551512 -0.579847 0.007965 13 1 0 0.251263 -1.520647 -0.128637 14 8 0 3.283567 -0.881918 -1.258873 15 1 0 4.355812 -1.603411 0.926557 16 1 0 3.677365 -0.155955 1.731649 17 1 0 2.741202 -1.637079 1.697557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8938710 0.4614479 0.3988247 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 693.7409662756 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= 2.10D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000164 -0.000057 -0.000010 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54113150 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004011 0.000015324 0.000008863 2 6 0.000035952 0.000007091 -0.000036758 3 6 -0.000015321 -0.000037074 0.000026227 4 6 -0.000017560 0.000013660 0.000001222 5 6 0.000024322 0.000008205 -0.000012258 6 6 -0.000003079 -0.000016863 0.000002849 7 6 -0.000019657 0.000008730 0.000006856 8 6 0.000018356 0.000014391 -0.000011242 9 1 -0.000000710 -0.000001561 -0.000003976 10 1 0.000002143 -0.000000973 -0.000002175 11 1 0.000000339 0.000001235 0.000000095 12 35 -0.000002814 0.000000213 0.000003078 13 1 0.000005868 -0.000001220 -0.000002411 14 8 -0.000016797 0.000002063 0.000018466 15 1 -0.000001339 -0.000006500 0.000001986 16 1 -0.000003918 -0.000002376 0.000000245 17 1 -0.000001772 -0.000004345 -0.000001068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037074 RMS 0.000013223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026433 RMS 0.000006637 Search for a saddle point. Step number 11 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00583 0.00140 0.01687 0.02097 0.02181 Eigenvalues --- 0.02206 0.02219 0.02229 0.02262 0.02524 Eigenvalues --- 0.02732 0.03329 0.06907 0.07390 0.13677 Eigenvalues --- 0.15910 0.15987 0.15995 0.15998 0.16001 Eigenvalues --- 0.16219 0.17401 0.19038 0.22107 0.23495 Eigenvalues --- 0.23535 0.24842 0.24987 0.25012 0.30813 Eigenvalues --- 0.31641 0.34414 0.34457 0.35083 0.35614 Eigenvalues --- 0.35787 0.35791 0.35850 0.42262 0.42910 Eigenvalues --- 0.45721 0.46720 0.47179 0.48012 0.96882 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D4 1 0.50413 0.50242 0.48423 0.48253 -0.06139 D6 D31 D3 D15 D17 1 -0.05546 -0.04405 -0.04108 0.04075 0.03897 RFO step: Lambda0=2.443785117D-09 Lambda=-2.23388798D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022276 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85399 -0.00001 0.00000 -0.00002 -0.00002 2.85397 R2 2.05728 0.00000 0.00000 0.00000 0.00000 2.05728 R3 2.06723 -0.00000 0.00000 -0.00001 -0.00001 2.06723 R4 2.06734 0.00000 0.00000 0.00001 0.00001 2.06735 R5 2.85914 -0.00000 0.00000 -0.00001 -0.00001 2.85913 R6 2.28487 0.00002 0.00000 0.00002 0.00002 2.28489 R7 2.63433 -0.00001 0.00000 -0.00002 -0.00002 2.63431 R8 2.63339 0.00001 0.00000 0.00002 0.00002 2.63341 R9 2.62198 0.00001 0.00000 0.00002 0.00002 2.62200 R10 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 R11 2.62194 -0.00001 0.00000 -0.00002 -0.00002 2.62192 R12 3.62419 -0.00000 0.00000 -0.00000 -0.00000 3.62419 R13 2.62843 0.00001 0.00000 0.00002 0.00002 2.62845 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R15 2.62685 -0.00001 0.00000 -0.00002 -0.00002 2.62683 R16 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 R17 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.92410 -0.00000 0.00000 -0.00002 -0.00002 1.92408 A2 1.91814 0.00000 0.00000 0.00001 0.00001 1.91816 A3 1.91717 -0.00000 0.00000 0.00001 0.00001 1.91718 A4 1.92302 0.00000 0.00000 0.00001 0.00001 1.92303 A5 1.92248 -0.00000 0.00000 -0.00003 -0.00003 1.92244 A6 1.85790 0.00000 0.00000 0.00002 0.00002 1.85792 A7 2.03641 0.00003 0.00000 0.00009 0.00009 2.03650 A8 2.14035 -0.00001 0.00000 -0.00002 -0.00002 2.14033 A9 2.10642 -0.00002 0.00000 -0.00007 -0.00007 2.10636 A10 2.08929 0.00002 0.00000 0.00006 0.00006 2.08935 A11 2.09961 -0.00002 0.00000 -0.00007 -0.00007 2.09955 A12 2.09418 0.00000 0.00000 0.00001 0.00001 2.09418 A13 2.08016 -0.00000 0.00000 -0.00000 -0.00000 2.08016 A14 2.10481 0.00000 0.00000 0.00003 0.00003 2.10483 A15 2.09815 -0.00000 0.00000 -0.00002 -0.00002 2.09812 A16 2.12089 0.00000 0.00000 0.00000 0.00000 2.12089 A17 2.07908 -0.00000 0.00000 -0.00001 -0.00001 2.07908 A18 2.08321 0.00000 0.00000 0.00001 0.00001 2.08322 A19 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A20 2.10245 0.00000 0.00000 0.00000 0.00000 2.10246 A21 2.10713 -0.00000 0.00000 -0.00001 -0.00001 2.10712 A22 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A23 2.08458 -0.00000 0.00000 -0.00001 -0.00001 2.08457 A24 2.09379 0.00000 0.00000 0.00001 0.00001 2.09380 A25 2.09271 -0.00000 0.00000 -0.00001 -0.00001 2.09270 A26 2.09598 -0.00000 0.00000 -0.00002 -0.00002 2.09596 A27 2.09442 0.00000 0.00000 0.00002 0.00002 2.09444 D1 -3.13631 -0.00000 0.00000 -0.00010 -0.00010 -3.13641 D2 0.00404 -0.00000 0.00000 -0.00015 -0.00015 0.00389 D3 -1.01332 -0.00000 0.00000 -0.00009 -0.00009 -1.01340 D4 2.12703 -0.00000 0.00000 -0.00014 -0.00014 2.12689 D5 1.02519 0.00000 0.00000 -0.00005 -0.00005 1.02515 D6 -2.11764 0.00000 0.00000 -0.00010 -0.00010 -2.11774 D7 -1.58559 0.00000 0.00000 0.00035 0.00035 -1.58524 D8 1.57142 -0.00000 0.00000 0.00029 0.00029 1.57171 D9 1.55722 0.00000 0.00000 0.00040 0.00040 1.55762 D10 -1.56895 -0.00000 0.00000 0.00034 0.00034 -1.56862 D11 -3.12235 -0.00000 0.00000 0.00000 0.00000 -3.12235 D12 0.00666 0.00000 0.00000 0.00010 0.00010 0.00676 D13 0.00387 0.00000 0.00000 0.00006 0.00006 0.00394 D14 3.13288 0.00000 0.00000 0.00016 0.00016 3.13305 D15 3.12092 -0.00001 0.00000 -0.00017 -0.00017 3.12074 D16 -0.00720 -0.00000 0.00000 -0.00005 -0.00005 -0.00725 D17 -0.00522 -0.00001 0.00000 -0.00024 -0.00024 -0.00545 D18 -3.13333 -0.00000 0.00000 -0.00012 -0.00012 -3.13345 D19 -0.00189 0.00001 0.00000 0.00015 0.00015 -0.00174 D20 3.13901 -0.00000 0.00000 -0.00009 -0.00009 3.13891 D21 -3.13095 0.00000 0.00000 0.00005 0.00005 -3.13089 D22 0.00995 -0.00001 0.00000 -0.00019 -0.00019 0.00975 D23 0.00120 -0.00001 0.00000 -0.00019 -0.00019 0.00101 D24 3.14087 -0.00000 0.00000 -0.00014 -0.00014 3.14073 D25 -3.13969 0.00000 0.00000 0.00006 0.00006 -3.13963 D26 -0.00002 0.00000 0.00000 0.00010 0.00010 0.00009 D27 -0.00253 -0.00000 0.00000 0.00001 0.00001 -0.00251 D28 3.13655 0.00000 0.00000 0.00013 0.00013 3.13668 D29 3.14099 -0.00000 0.00000 -0.00004 -0.00004 3.14096 D30 -0.00312 0.00000 0.00000 0.00008 0.00008 -0.00304 D31 0.00456 0.00001 0.00000 0.00020 0.00020 0.00475 D32 3.13268 0.00000 0.00000 0.00008 0.00008 3.13276 D33 -3.13451 0.00000 0.00000 0.00008 0.00008 -3.13443 D34 -0.00638 -0.00000 0.00000 -0.00004 -0.00004 -0.00642 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-9.947545D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.513 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3935 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3875 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.2431 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.9015 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.846 -DE/DX = 0.0 ! ! A4 A(15,1,16) 110.181 -DE/DX = 0.0 ! ! A5 A(15,1,17) 110.1498 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.45 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6777 -DE/DX = 0.0 ! ! A8 A(1,2,14) 122.6331 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.6892 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7075 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.299 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.9875 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.1846 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.5965 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.2149 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5181 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.1227 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.3592 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.8085 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.4618 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.7296 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5973 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4374 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9652 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.9033 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.0909 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.0013 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.6974 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.2312 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -58.0587 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 121.8699 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 58.7392 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -121.3321 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -90.8476 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 90.0357 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 89.2222 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -89.8945 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -178.8976 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.3815 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.2219 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 179.501 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 178.8153 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.4123 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.2989 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.5265 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1081 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.8518 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.39 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.5698 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0689 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9588 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.8909 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.001 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1448 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.711 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.9655 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1786 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.261 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.4894 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.5941 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.3657 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006067 0.025570 0.016582 2 6 0 -0.024887 0.006423 1.526410 3 6 0 1.312520 -0.031733 2.232832 4 6 0 1.888685 -1.259471 2.555343 5 6 0 3.104416 -1.281598 3.223662 6 6 0 3.759924 -0.110553 3.575849 7 6 0 3.176295 1.108764 3.248346 8 6 0 1.959612 1.153334 2.577539 9 1 0 1.509569 2.108651 2.334475 10 1 0 3.676999 2.029444 3.522627 11 1 0 4.706631 -0.147724 4.097181 12 35 0 3.893387 -2.971619 3.670281 13 1 0 1.390833 -2.185846 2.299477 14 8 0 -1.056004 0.021676 2.157668 15 1 0 -1.007052 0.058058 -0.380568 16 1 0 0.576485 0.890983 -0.333237 17 1 0 0.528442 -0.860728 -0.355458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510266 0.000000 3 C 2.573299 1.512993 0.000000 4 C 3.411874 2.514548 1.394030 0.000000 5 C 4.646914 3.785789 2.398916 1.387494 0.000000 6 C 5.174781 4.305657 2.792793 2.421359 1.387471 7 C 4.654885 3.798393 2.409493 2.783294 2.391570 8 C 3.412725 2.521610 1.393533 2.413949 2.767118 9 H 3.460112 2.725232 2.151837 3.396580 3.850711 10 H 5.457436 4.667061 3.391575 3.866609 3.373461 11 H 6.227088 5.387012 3.874176 3.399127 2.148442 12 Br 6.119143 5.368220 4.167741 2.862406 1.917841 13 H 3.466922 2.721753 2.156567 1.082357 2.146659 14 O 2.390033 1.209099 2.370318 3.235842 4.488202 15 H 1.088666 2.145665 3.495474 4.329059 5.629327 16 H 1.093933 2.145316 2.824510 3.832781 4.874635 17 H 1.093990 2.144656 2.828649 3.237595 4.429771 6 7 8 9 10 6 C 0.000000 7 C 1.390905 0.000000 8 C 2.415607 1.390067 0.000000 9 H 3.395582 2.147769 1.083628 0.000000 10 H 2.142265 1.083322 2.147133 2.473001 0.000000 11 H 1.081398 2.154347 3.398261 4.291803 2.475948 12 Br 2.865734 4.164346 4.684955 5.768545 5.007920 13 H 3.398317 3.865577 3.398669 4.296281 4.948871 14 O 5.022140 4.503742 3.248212 3.311931 5.319357 15 H 6.197236 5.636790 4.330257 4.231994 6.407935 16 H 5.139875 4.431047 3.233339 3.077344 5.077102 17 H 5.143969 4.886453 3.834992 4.124992 5.771140 11 12 13 14 15 11 H 0.000000 12 Br 2.969511 0.000000 13 H 4.287213 2.959614 0.000000 14 O 6.082629 5.978652 3.298526 0.000000 15 H 7.262146 7.042913 4.238821 2.538969 0.000000 16 H 6.145374 6.476857 4.130523 3.102470 1.789859 17 H 6.147490 5.655553 3.090038 3.099178 1.789565 16 17 16 H 0.000000 17 H 1.752510 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 3.448462 -1.033979 1.120611 2 6 0 2.813354 -0.603604 -0.180280 3 6 0 1.540238 0.207606 -0.078978 4 6 0 0.306475 -0.441292 -0.069988 5 6 0 -0.854991 0.314507 0.000038 6 6 0 -0.816077 1.699980 0.063476 7 6 0 0.420411 2.336874 0.054677 8 6 0 1.596172 1.598469 -0.013377 9 1 0 2.554024 2.104983 -0.027986 10 1 0 0.462530 3.418466 0.099069 11 1 0 -1.732067 2.272280 0.116923 12 35 0 -2.551512 -0.579847 0.007965 13 1 0 0.251263 -1.520647 -0.128637 14 8 0 3.283567 -0.881918 -1.258873 15 1 0 4.355812 -1.603411 0.926557 16 1 0 3.677365 -0.155955 1.731649 17 1 0 2.741202 -1.637079 1.697557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8938710 0.4614479 0.3988247 ********************************************************************** 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 -- -482.82620 -62.48041 -56.30027 -56.29635 -56.29624 Alpha occ. eigenvalues -- -19.13297 -10.28178 -10.24670 -10.20859 -10.20382 Alpha occ. eigenvalues -- -10.20052 -10.19987 -10.19917 -10.18870 -8.69886 Alpha occ. eigenvalues -- -6.52998 -6.51740 -6.51712 -2.64034 -2.63665 Alpha occ. eigenvalues -- -2.63651 -2.62645 -2.62643 -1.06675 -0.89707 Alpha occ. eigenvalues -- -0.82438 -0.79309 -0.75781 -0.74383 -0.65399 Alpha occ. eigenvalues -- -0.62725 -0.56551 -0.52853 -0.49893 -0.48937 Alpha occ. eigenvalues -- -0.46164 -0.45997 -0.44933 -0.43753 -0.42033 Alpha occ. eigenvalues -- -0.40395 -0.38818 -0.38237 -0.36827 -0.32858 Alpha occ. eigenvalues -- -0.30196 -0.28412 -0.26936 -0.26066 Alpha virt. eigenvalues -- -0.04455 -0.04025 -0.03871 -0.02301 -0.00636 Alpha virt. eigenvalues -- 0.00837 0.01300 0.03073 0.03539 0.03961 Alpha virt. eigenvalues -- 0.04348 0.05017 0.05966 0.06267 0.06868 Alpha virt. eigenvalues -- 0.07876 0.08095 0.08707 0.08887 0.10099 Alpha virt. eigenvalues -- 0.10298 0.11264 0.12292 0.12768 0.12941 Alpha virt. eigenvalues -- 0.13331 0.13884 0.14414 0.15533 0.16126 Alpha virt. eigenvalues -- 0.16614 0.17902 0.18070 0.18352 0.18908 Alpha virt. eigenvalues -- 0.19565 0.19946 0.20638 0.21100 0.21951 Alpha virt. eigenvalues -- 0.22491 0.23215 0.23478 0.24305 0.24442 Alpha virt. eigenvalues -- 0.25778 0.26026 0.27087 0.27380 0.27974 Alpha virt. eigenvalues -- 0.29563 0.30083 0.30519 0.32671 0.32759 Alpha virt. eigenvalues -- 0.34223 0.34458 0.35501 0.35847 0.37712 Alpha virt. eigenvalues -- 0.39111 0.40781 0.41944 0.43872 0.43917 Alpha virt. eigenvalues -- 0.44497 0.45734 0.46100 0.46863 0.48787 Alpha virt. eigenvalues -- 0.49747 0.50743 0.51257 0.51753 0.53166 Alpha virt. eigenvalues -- 0.54783 0.56046 0.56482 0.57321 0.59092 Alpha virt. eigenvalues -- 0.60086 0.60295 0.62018 0.62260 0.62814 Alpha virt. eigenvalues -- 0.63503 0.64340 0.65213 0.66089 0.66332 Alpha virt. eigenvalues -- 0.66751 0.67633 0.68686 0.69750 0.70679 Alpha virt. eigenvalues -- 0.71901 0.74110 0.74720 0.76049 0.77380 Alpha virt. eigenvalues -- 0.78590 0.79417 0.79602 0.80445 0.82548 Alpha virt. eigenvalues -- 0.83309 0.84134 0.86009 0.87195 0.89552 Alpha virt. eigenvalues -- 0.90660 0.92741 0.94654 0.98008 1.00154 Alpha virt. eigenvalues -- 1.02587 1.03896 1.06941 1.09798 1.10223 Alpha virt. eigenvalues -- 1.10538 1.14203 1.14868 1.16524 1.16920 Alpha virt. eigenvalues -- 1.19111 1.20324 1.21465 1.24565 1.25710 Alpha virt. eigenvalues -- 1.26578 1.28437 1.29053 1.30250 1.30265 Alpha virt. eigenvalues -- 1.31548 1.33150 1.34819 1.36314 1.38259 Alpha virt. eigenvalues -- 1.44613 1.45771 1.49445 1.51613 1.52638 Alpha virt. eigenvalues -- 1.54546 1.55035 1.58332 1.59178 1.62957 Alpha virt. eigenvalues -- 1.66200 1.67972 1.71110 1.72302 1.75927 Alpha virt. eigenvalues -- 1.81907 1.83158 1.84221 1.84977 1.86165 Alpha virt. eigenvalues -- 1.89134 1.90063 1.93146 1.95018 1.97087 Alpha virt. eigenvalues -- 1.98119 2.01593 2.05051 2.12016 2.14207 Alpha virt. eigenvalues -- 2.16421 2.22250 2.22674 2.24166 2.25299 Alpha virt. eigenvalues -- 2.30872 2.31992 2.34934 2.35685 2.43354 Alpha virt. eigenvalues -- 2.47732 2.48479 2.53246 2.57079 2.62909 Alpha virt. eigenvalues -- 2.64896 2.66217 2.68156 2.69676 2.71567 Alpha virt. eigenvalues -- 2.75116 2.78449 2.79374 2.79872 2.83015 Alpha virt. eigenvalues -- 2.84075 2.85710 2.93674 2.95129 2.98028 Alpha virt. eigenvalues -- 3.01593 3.05921 3.08068 3.10574 3.12015 Alpha virt. eigenvalues -- 3.16568 3.17573 3.18147 3.20842 3.21717 Alpha virt. eigenvalues -- 3.25758 3.27528 3.27975 3.29285 3.33795 Alpha virt. eigenvalues -- 3.34171 3.37771 3.38050 3.41543 3.43012 Alpha virt. eigenvalues -- 3.44414 3.46346 3.48303 3.50196 3.53190 Alpha virt. eigenvalues -- 3.54103 3.55241 3.57383 3.58003 3.58328 Alpha virt. eigenvalues -- 3.61169 3.62662 3.63342 3.65411 3.72546 Alpha virt. eigenvalues -- 3.74190 3.75785 3.76602 3.79268 3.81260 Alpha virt. eigenvalues -- 3.86062 3.88103 3.90281 3.91523 3.94912 Alpha virt. eigenvalues -- 3.97467 4.05732 4.07107 4.18426 4.18550 Alpha virt. eigenvalues -- 4.25899 4.34179 4.43675 4.52895 4.64574 Alpha virt. eigenvalues -- 4.75266 4.81345 5.09881 5.26027 5.30483 Alpha virt. eigenvalues -- 6.00329 6.18959 6.23928 6.24252 6.40279 Alpha virt. eigenvalues -- 6.41867 6.83403 6.83613 6.98194 7.05376 Alpha virt. eigenvalues -- 7.21063 7.23608 7.56106 7.68345 7.86635 Alpha virt. eigenvalues -- 23.59174 23.91170 23.98701 24.00943 24.04816 Alpha virt. eigenvalues -- 24.06755 24.08281 24.22200 48.11438 49.99194 Alpha virt. eigenvalues -- 289.76870 289.89347 290.096401020.95504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177101 0.225146 -0.183642 0.045532 0.032627 -0.002843 2 C 0.225146 5.579748 -0.514230 0.439530 -0.352562 0.149125 3 C -0.183642 -0.514230 6.782103 -0.630507 0.176617 -0.556621 4 C 0.045532 0.439530 -0.630507 8.054925 -0.533241 -0.139257 5 C 0.032627 -0.352562 0.176617 -0.533241 6.491845 -0.036841 6 C -0.002843 0.149125 -0.556621 -0.139257 -0.036841 6.834007 7 C 0.023547 -0.122602 0.120443 -0.746967 0.347990 0.030561 8 C 0.058386 -0.045664 -0.031201 -0.317760 -0.466298 -0.375700 9 H -0.005532 0.004204 -0.028866 0.020565 -0.003741 0.014527 10 H 0.000390 0.002497 0.021811 -0.006442 0.022604 -0.051669 11 H 0.000133 -0.000474 -0.005749 -0.001345 -0.097849 0.472176 12 Br -0.000022 -0.000303 0.052809 0.112237 -0.165637 0.082631 13 H -0.001996 -0.007801 0.017385 0.392388 -0.079488 -0.017038 14 O -0.079576 0.451864 0.200239 -0.123764 0.008907 -0.002809 15 H 0.432995 -0.071273 0.029269 -0.008990 0.001550 -0.000402 16 H 0.386743 -0.021448 -0.027388 -0.049620 -0.013076 0.000917 17 H 0.387944 -0.019109 -0.032076 0.076959 0.012535 0.001960 7 8 9 10 11 12 1 C 0.023547 0.058386 -0.005532 0.000390 0.000133 -0.000022 2 C -0.122602 -0.045664 0.004204 0.002497 -0.000474 -0.000303 3 C 0.120443 -0.031201 -0.028866 0.021811 -0.005749 0.052809 4 C -0.746967 -0.317760 0.020565 -0.006442 -0.001345 0.112237 5 C 0.347990 -0.466298 -0.003741 0.022604 -0.097849 -0.165637 6 C 0.030561 -0.375700 0.014527 -0.051669 0.472176 0.082631 7 C 5.840194 0.255318 -0.072586 0.424183 -0.058350 0.045364 8 C 0.255318 6.998608 0.408706 -0.076000 0.030826 0.007555 9 H -0.072586 0.408706 0.570787 -0.005232 -0.000376 -0.000026 10 H 0.424183 -0.076000 -0.005232 0.578398 -0.005622 -0.000407 11 H -0.058350 0.030826 -0.000376 -0.005622 0.554602 -0.006010 12 Br 0.045364 0.007555 -0.000026 -0.000407 -0.006010 34.932691 13 H -0.004484 0.038626 -0.000339 0.000060 0.000005 -0.003862 14 O -0.002140 -0.093749 0.001420 0.000078 -0.000012 0.000096 15 H 0.001342 -0.005663 -0.000144 -0.000001 0.000000 -0.000044 16 H 0.015235 0.077822 0.000247 0.000006 -0.000000 -0.000039 17 H -0.011453 -0.047133 0.000050 -0.000001 -0.000000 -0.000026 13 14 15 16 17 1 C -0.001996 -0.079576 0.432995 0.386743 0.387944 2 C -0.007801 0.451864 -0.071273 -0.021448 -0.019109 3 C 0.017385 0.200239 0.029269 -0.027388 -0.032076 4 C 0.392388 -0.123764 -0.008990 -0.049620 0.076959 5 C -0.079488 0.008907 0.001550 -0.013076 0.012535 6 C -0.017038 -0.002809 -0.000402 0.000917 0.001960 7 C -0.004484 -0.002140 0.001342 0.015235 -0.011453 8 C 0.038626 -0.093749 -0.005663 0.077822 -0.047133 9 H -0.000339 0.001420 -0.000144 0.000247 0.000050 10 H 0.000060 0.000078 -0.000001 0.000006 -0.000001 11 H 0.000005 -0.000012 0.000000 -0.000000 -0.000000 12 Br -0.003862 0.000096 -0.000044 -0.000039 -0.000026 13 H 0.545323 0.001188 -0.000176 0.000015 0.000116 14 O 0.001188 8.016759 0.005539 0.000442 0.000389 15 H -0.000176 0.005539 0.516984 -0.023726 -0.023545 16 H 0.000015 0.000442 -0.023726 0.539583 -0.027629 17 H 0.000116 0.000389 -0.023545 -0.027629 0.537981 Mulliken charges: 1 1 C -0.496934 2 C 0.303351 3 C 0.609605 4 C -0.584243 5 C 0.654058 6 C -0.402724 7 C -0.085597 8 C -0.416678 9 H 0.096338 10 H 0.095345 11 H 0.118045 12 Br -0.057008 13 H 0.120078 14 O -0.384872 15 H 0.146284 16 H 0.141913 17 H 0.143038 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065699 2 C 0.303351 3 C 0.609605 4 C -0.464164 5 C 0.654058 6 C -0.284679 7 C 0.009748 8 C -0.320340 12 Br -0.057008 14 O -0.384872 Electronic spatial extent (au): = 2561.4113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4169 Y= 1.4917 Z= 2.6153 Tot= 3.0395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7913 YY= -64.5710 ZZ= -76.6453 XY= 1.6566 XZ= 9.2265 YZ= -2.4028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1221 YY= 7.0982 ZZ= -4.9761 XY= 1.6566 XZ= 9.2265 YZ= -2.4028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.3098 YYY= -7.9246 ZZZ= 2.2698 XYY= -22.5186 XXY= 3.0944 XXZ= 30.8141 XZZ= -31.8160 YZZ= -8.8190 YYZ= 2.2935 XYZ= -9.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2200.5752 YYYY= -598.0946 ZZZZ= -218.1540 XXXY= 82.6531 XXXZ= 97.9123 YYYX= 38.8060 YYYZ= 1.9585 ZZZX= 5.9864 ZZZY= -1.8952 XXYY= -455.2094 XXZZ= -437.6180 YYZZ= -155.6840 XXYZ= -28.2839 YYXZ= 4.9898 ZZXY= 18.8261 N-N= 6.937409662756D+02 E-N=-8.435086862091D+03 KE= 2.954145321967D+03 B after Tr= 0.015261 0.021781 -0.014264 Rot= 0.999996 -0.002217 0.001641 -0.000167 Ang= -0.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.51026617 B2=1.51299275 B3=1.39403005 B4=1.38749381 B5=1.38747064 B6=1.39090454 B7=1.39353255 B8=1.08362813 B9=1.08332229 B10=1.08139841 B11=1.91784122 B12=1.08235674 B13=1.20909904 B14=1.08866642 B15=1.09393328 B16=1.09398966 A1=116.67765809 A2=119.70754224 A3=119.1846116 A4=121.51805298 A5=118.80852221 A6=119.9875433 A7=120.09089863 A8=119.43735283 A9=120.46178557 A10=119.12270988 A11=120.59650962 A12=122.63305936 A13=110.24306567 A14=109.90152608 A15=109.84602581 D1=-90.84762707 D2=-178.89758232 D3=-0.10809641 D4=0.06889217 D5=0.22190143 D6=-179.52653164 D7=179.71098823 D8=179.95880507 D9=179.85175327 D10=179.50101847 D11=179.92865056 D12=-179.69741687 D13=-58.05873407 D14=58.73924293 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\21-Se p-2026\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) FREQ\\ C8H7OBr 3'-bromoacetphenone conf 3\\0,1\C,0.006066961,0.0255696526,0.0 16582333\C,-0.0248871918,0.0064229112,1.5264098535\C,1.3125204418,-0.0 317326533,2.2328318448\C,1.8886853368,-1.2594705042,2.5553431721\C,3.1 044155702,-1.2815984018,3.2236615225\C,3.7599243701,-0.1105532842,3.57 58494241\C,3.1762954,1.1087638093,3.2483460005\C,1.9596121329,1.153333 7051,2.5775390247\H,1.509569204,2.1086509642,2.3344747949\H,3.67699909 75,2.029444431,3.5226272129\H,4.7066313712,-0.1477243511,4.0971810785\ Br,3.8933866887,-2.9716193591,3.6702806793\H,1.3908330426,-2.185846168 1,2.299477329\O,-1.0560036676,0.0216758471,2.1576678515\H,-1.007052218 5,0.0580584417,-0.3805682487\H,0.5764852599,0.890982705,-0.3332365198\ H,0.5284422657,-0.8607279515,-0.3554579625\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-2958.5411315\RMSD=9.852e-09\RMSF=1.322e-05\Dipole=0.69953 49,0.59444,-0.7663576\Quadrupole=-7.4741698,4.3470628,3.1271071,3.3932 881,4.4405091,-0.5237776\PG=C01 [X(C8H7Br1O1)]\\@ The archive entry for this job was punched. I take a simple view of life: keep your eyes open and get on with it. -- Laurence Olivier Job cpu time: 0 days 1 hours 28 minutes 33.5 seconds. Elapsed time: 0 days 1 hours 28 minutes 56.6 seconds. File lengths (MBytes): RWF= 73 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 13:34:33 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.chk" ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 3 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.006066961,0.0255696526,0.016582333 C,0,-0.0248871918,0.0064229112,1.5264098535 C,0,1.3125204418,-0.0317326533,2.2328318448 C,0,1.8886853368,-1.2594705042,2.5553431721 C,0,3.1044155702,-1.2815984018,3.2236615225 C,0,3.7599243701,-0.1105532842,3.5758494241 C,0,3.1762954,1.1087638093,3.2483460005 C,0,1.9596121329,1.1533337051,2.5775390247 H,0,1.509569204,2.1086509642,2.3344747949 H,0,3.6769990975,2.029444431,3.5226272129 H,0,4.7066313712,-0.1477243511,4.0971810785 Br,0,3.8933866887,-2.9716193591,3.6702806793 H,0,1.3908330426,-2.1858461681,2.299477329 O,0,-1.0560036676,0.0216758471,2.1576678515 H,0,-1.0070522185,0.0580584417,-0.3805682487 H,0,0.5764852599,0.890982705,-0.3332365198 H,0,0.5284422657,-0.8607279515,-0.3554579625 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0887 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.094 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.513 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2091 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.394 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3935 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3875 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0824 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3875 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.9178 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3909 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0814 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3901 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0836 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 110.2431 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 109.9015 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 109.846 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 110.181 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 110.1498 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 106.45 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6777 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 122.6331 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.6892 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.7075 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 120.299 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.9875 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.1846 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 120.5965 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 120.2149 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.5181 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.1227 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.3592 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.8085 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.4618 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.7296 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.5973 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.4374 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.9652 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.9033 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.0909 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 120.0013 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) -179.6974 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.2312 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -58.0587 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 121.8699 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 58.7392 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -121.3321 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -90.8476 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 90.0357 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 89.2222 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) -89.8945 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) -178.8976 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.3815 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.2219 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 179.501 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 178.8153 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) -0.4123 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) -0.2989 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) -179.5265 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) -0.1081 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 179.8518 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) -179.39 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.5698 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0689 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 179.9588 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) -179.8909 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) -0.001 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) -0.1448 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 179.711 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 179.9655 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) -0.1786 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.261 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 179.4894 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) -179.5941 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) -0.3657 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006067 0.025570 0.016582 2 6 0 -0.024887 0.006423 1.526410 3 6 0 1.312520 -0.031733 2.232832 4 6 0 1.888685 -1.259471 2.555343 5 6 0 3.104416 -1.281598 3.223662 6 6 0 3.759924 -0.110553 3.575849 7 6 0 3.176295 1.108764 3.248346 8 6 0 1.959612 1.153334 2.577539 9 1 0 1.509569 2.108651 2.334475 10 1 0 3.676999 2.029444 3.522627 11 1 0 4.706631 -0.147724 4.097181 12 35 0 3.893387 -2.971619 3.670281 13 1 0 1.390833 -2.185846 2.299477 14 8 0 -1.056004 0.021676 2.157668 15 1 0 -1.007052 0.058058 -0.380568 16 1 0 0.576485 0.890983 -0.333237 17 1 0 0.528442 -0.860728 -0.355458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510266 0.000000 3 C 2.573299 1.512993 0.000000 4 C 3.411874 2.514548 1.394030 0.000000 5 C 4.646914 3.785789 2.398916 1.387494 0.000000 6 C 5.174781 4.305657 2.792793 2.421359 1.387471 7 C 4.654885 3.798393 2.409493 2.783294 2.391570 8 C 3.412725 2.521610 1.393533 2.413949 2.767118 9 H 3.460112 2.725232 2.151837 3.396580 3.850711 10 H 5.457436 4.667061 3.391575 3.866609 3.373461 11 H 6.227088 5.387012 3.874176 3.399127 2.148442 12 Br 6.119143 5.368220 4.167741 2.862406 1.917841 13 H 3.466922 2.721753 2.156567 1.082357 2.146659 14 O 2.390033 1.209099 2.370318 3.235842 4.488202 15 H 1.088666 2.145665 3.495474 4.329059 5.629327 16 H 1.093933 2.145316 2.824510 3.832781 4.874635 17 H 1.093990 2.144656 2.828649 3.237595 4.429771 6 7 8 9 10 6 C 0.000000 7 C 1.390905 0.000000 8 C 2.415607 1.390067 0.000000 9 H 3.395582 2.147769 1.083628 0.000000 10 H 2.142265 1.083322 2.147133 2.473001 0.000000 11 H 1.081398 2.154347 3.398261 4.291803 2.475948 12 Br 2.865734 4.164346 4.684955 5.768545 5.007920 13 H 3.398317 3.865577 3.398669 4.296281 4.948871 14 O 5.022140 4.503742 3.248212 3.311931 5.319357 15 H 6.197236 5.636790 4.330257 4.231994 6.407935 16 H 5.139875 4.431047 3.233339 3.077344 5.077102 17 H 5.143969 4.886453 3.834992 4.124992 5.771140 11 12 13 14 15 11 H 0.000000 12 Br 2.969511 0.000000 13 H 4.287213 2.959614 0.000000 14 O 6.082629 5.978652 3.298526 0.000000 15 H 7.262146 7.042913 4.238821 2.538969 0.000000 16 H 6.145374 6.476857 4.130523 3.102470 1.789859 17 H 6.147490 5.655553 3.090038 3.099178 1.789565 16 17 16 H 0.000000 17 H 1.752510 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 3.448462 -1.033979 1.120611 2 6 0 2.813354 -0.603604 -0.180280 3 6 0 1.540238 0.207606 -0.078978 4 6 0 0.306475 -0.441292 -0.069988 5 6 0 -0.854991 0.314507 0.000038 6 6 0 -0.816077 1.699980 0.063476 7 6 0 0.420411 2.336874 0.054677 8 6 0 1.596172 1.598469 -0.013377 9 1 0 2.554024 2.104983 -0.027986 10 1 0 0.462530 3.418466 0.099069 11 1 0 -1.732067 2.272280 0.116923 12 35 0 -2.551512 -0.579847 0.007965 13 1 0 0.251263 -1.520647 -0.128637 14 8 0 3.283567 -0.881918 -1.258873 15 1 0 4.355812 -1.603411 0.926557 16 1 0 3.677365 -0.155955 1.731649 17 1 0 2.741202 -1.637079 1.697557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8938710 0.4614479 0.3988247 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 693.7409662756 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= 2.10D-06 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406796/Gau-1371155.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) = -2958.54113150 A.U. after 1 cycles NFock= 1 Conv=0.79D-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 0.14838277D+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= 1.62D+02 5.65D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.62D-14 1.85D-09 XBig12= 3.45D+01 1.12D+00. 51 vectors produced by pass 2 Test12= 2.62D-14 1.85D-09 XBig12= 4.76D-01 9.85D-02. 51 vectors produced by pass 3 Test12= 2.62D-14 1.85D-09 XBig12= 5.74D-03 8.69D-03. 51 vectors produced by pass 4 Test12= 2.62D-14 1.85D-09 XBig12= 1.97D-05 4.19D-04. 47 vectors produced by pass 5 Test12= 2.62D-14 1.85D-09 XBig12= 3.40D-08 2.25D-05. 22 vectors produced by pass 6 Test12= 2.62D-14 1.85D-09 XBig12= 5.65D-11 8.95D-07. 3 vectors produced by pass 7 Test12= 2.62D-14 1.85D-09 XBig12= 1.08D-13 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 327 with 54 vectors. Isotropic polarizability for W= 0.000000 117.61 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 -- -482.82620 -62.48041 -56.30027 -56.29635 -56.29624 Alpha occ. eigenvalues -- -19.13297 -10.28178 -10.24670 -10.20859 -10.20382 Alpha occ. eigenvalues -- -10.20052 -10.19987 -10.19917 -10.18870 -8.69886 Alpha occ. eigenvalues -- -6.52998 -6.51740 -6.51712 -2.64034 -2.63665 Alpha occ. eigenvalues -- -2.63651 -2.62645 -2.62643 -1.06675 -0.89707 Alpha occ. eigenvalues -- -0.82438 -0.79309 -0.75781 -0.74383 -0.65399 Alpha occ. eigenvalues -- -0.62725 -0.56551 -0.52853 -0.49893 -0.48937 Alpha occ. eigenvalues -- -0.46164 -0.45997 -0.44933 -0.43753 -0.42033 Alpha occ. eigenvalues -- -0.40395 -0.38818 -0.38237 -0.36827 -0.32858 Alpha occ. eigenvalues -- -0.30196 -0.28412 -0.26936 -0.26066 Alpha virt. eigenvalues -- -0.04455 -0.04025 -0.03871 -0.02301 -0.00636 Alpha virt. eigenvalues -- 0.00837 0.01300 0.03073 0.03539 0.03961 Alpha virt. eigenvalues -- 0.04348 0.05017 0.05966 0.06267 0.06868 Alpha virt. eigenvalues -- 0.07876 0.08095 0.08707 0.08887 0.10099 Alpha virt. eigenvalues -- 0.10298 0.11264 0.12292 0.12768 0.12941 Alpha virt. eigenvalues -- 0.13331 0.13884 0.14414 0.15533 0.16126 Alpha virt. eigenvalues -- 0.16614 0.17902 0.18070 0.18352 0.18908 Alpha virt. eigenvalues -- 0.19565 0.19946 0.20638 0.21100 0.21951 Alpha virt. eigenvalues -- 0.22491 0.23215 0.23478 0.24305 0.24442 Alpha virt. eigenvalues -- 0.25778 0.26026 0.27087 0.27380 0.27974 Alpha virt. eigenvalues -- 0.29563 0.30083 0.30519 0.32671 0.32759 Alpha virt. eigenvalues -- 0.34223 0.34458 0.35501 0.35847 0.37712 Alpha virt. eigenvalues -- 0.39111 0.40781 0.41944 0.43872 0.43917 Alpha virt. eigenvalues -- 0.44497 0.45734 0.46100 0.46863 0.48787 Alpha virt. eigenvalues -- 0.49747 0.50743 0.51257 0.51753 0.53166 Alpha virt. eigenvalues -- 0.54783 0.56046 0.56482 0.57321 0.59092 Alpha virt. eigenvalues -- 0.60086 0.60295 0.62018 0.62260 0.62814 Alpha virt. eigenvalues -- 0.63503 0.64340 0.65213 0.66089 0.66332 Alpha virt. eigenvalues -- 0.66751 0.67633 0.68686 0.69750 0.70679 Alpha virt. eigenvalues -- 0.71901 0.74110 0.74720 0.76049 0.77380 Alpha virt. eigenvalues -- 0.78590 0.79417 0.79602 0.80445 0.82548 Alpha virt. eigenvalues -- 0.83308 0.84134 0.86009 0.87195 0.89552 Alpha virt. eigenvalues -- 0.90660 0.92741 0.94654 0.98008 1.00154 Alpha virt. eigenvalues -- 1.02587 1.03896 1.06941 1.09798 1.10223 Alpha virt. eigenvalues -- 1.10538 1.14203 1.14868 1.16524 1.16920 Alpha virt. eigenvalues -- 1.19111 1.20324 1.21465 1.24565 1.25710 Alpha virt. eigenvalues -- 1.26578 1.28437 1.29053 1.30250 1.30265 Alpha virt. eigenvalues -- 1.31548 1.33150 1.34819 1.36314 1.38259 Alpha virt. eigenvalues -- 1.44613 1.45771 1.49445 1.51613 1.52638 Alpha virt. eigenvalues -- 1.54546 1.55035 1.58332 1.59178 1.62957 Alpha virt. eigenvalues -- 1.66200 1.67972 1.71110 1.72302 1.75927 Alpha virt. eigenvalues -- 1.81907 1.83158 1.84221 1.84977 1.86165 Alpha virt. eigenvalues -- 1.89134 1.90063 1.93146 1.95018 1.97086 Alpha virt. eigenvalues -- 1.98119 2.01593 2.05051 2.12016 2.14207 Alpha virt. eigenvalues -- 2.16421 2.22250 2.22674 2.24166 2.25299 Alpha virt. eigenvalues -- 2.30872 2.31992 2.34934 2.35685 2.43354 Alpha virt. eigenvalues -- 2.47732 2.48479 2.53246 2.57079 2.62909 Alpha virt. eigenvalues -- 2.64896 2.66217 2.68156 2.69676 2.71567 Alpha virt. eigenvalues -- 2.75116 2.78449 2.79374 2.79872 2.83015 Alpha virt. eigenvalues -- 2.84075 2.85710 2.93674 2.95129 2.98028 Alpha virt. eigenvalues -- 3.01593 3.05920 3.08068 3.10574 3.12015 Alpha virt. eigenvalues -- 3.16568 3.17573 3.18147 3.20842 3.21717 Alpha virt. eigenvalues -- 3.25758 3.27528 3.27975 3.29285 3.33795 Alpha virt. eigenvalues -- 3.34171 3.37771 3.38050 3.41543 3.43012 Alpha virt. eigenvalues -- 3.44414 3.46346 3.48303 3.50196 3.53190 Alpha virt. eigenvalues -- 3.54103 3.55241 3.57383 3.58003 3.58328 Alpha virt. eigenvalues -- 3.61169 3.62662 3.63342 3.65411 3.72546 Alpha virt. eigenvalues -- 3.74190 3.75785 3.76602 3.79268 3.81260 Alpha virt. eigenvalues -- 3.86062 3.88103 3.90281 3.91523 3.94912 Alpha virt. eigenvalues -- 3.97467 4.05732 4.07107 4.18426 4.18550 Alpha virt. eigenvalues -- 4.25899 4.34179 4.43675 4.52895 4.64574 Alpha virt. eigenvalues -- 4.75266 4.81345 5.09881 5.26027 5.30483 Alpha virt. eigenvalues -- 6.00329 6.18959 6.23928 6.24252 6.40279 Alpha virt. eigenvalues -- 6.41867 6.83403 6.83613 6.98194 7.05376 Alpha virt. eigenvalues -- 7.21063 7.23608 7.56106 7.68345 7.86635 Alpha virt. eigenvalues -- 23.59174 23.91170 23.98701 24.00943 24.04816 Alpha virt. eigenvalues -- 24.06755 24.08281 24.22200 48.11438 49.99194 Alpha virt. eigenvalues -- 289.76870 289.89347 290.096401020.95504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177101 0.225146 -0.183642 0.045532 0.032627 -0.002843 2 C 0.225146 5.579748 -0.514230 0.439530 -0.352563 0.149125 3 C -0.183642 -0.514230 6.782103 -0.630507 0.176617 -0.556621 4 C 0.045532 0.439530 -0.630507 8.054927 -0.533242 -0.139258 5 C 0.032627 -0.352563 0.176617 -0.533242 6.491846 -0.036841 6 C -0.002843 0.149125 -0.556621 -0.139258 -0.036841 6.834006 7 C 0.023547 -0.122602 0.120443 -0.746967 0.347990 0.030561 8 C 0.058386 -0.045664 -0.031202 -0.317760 -0.466298 -0.375700 9 H -0.005532 0.004204 -0.028866 0.020565 -0.003741 0.014527 10 H 0.000390 0.002497 0.021811 -0.006442 0.022604 -0.051669 11 H 0.000133 -0.000474 -0.005749 -0.001345 -0.097849 0.472176 12 Br -0.000022 -0.000303 0.052809 0.112237 -0.165637 0.082631 13 H -0.001996 -0.007801 0.017385 0.392388 -0.079488 -0.017038 14 O -0.079576 0.451864 0.200239 -0.123764 0.008908 -0.002809 15 H 0.432995 -0.071273 0.029269 -0.008990 0.001550 -0.000402 16 H 0.386743 -0.021448 -0.027388 -0.049620 -0.013076 0.000917 17 H 0.387944 -0.019109 -0.032076 0.076959 0.012535 0.001960 7 8 9 10 11 12 1 C 0.023547 0.058386 -0.005532 0.000390 0.000133 -0.000022 2 C -0.122602 -0.045664 0.004204 0.002497 -0.000474 -0.000303 3 C 0.120443 -0.031202 -0.028866 0.021811 -0.005749 0.052809 4 C -0.746967 -0.317760 0.020565 -0.006442 -0.001345 0.112237 5 C 0.347990 -0.466298 -0.003741 0.022604 -0.097849 -0.165637 6 C 0.030561 -0.375700 0.014527 -0.051669 0.472176 0.082631 7 C 5.840194 0.255318 -0.072586 0.424183 -0.058350 0.045364 8 C 0.255318 6.998610 0.408706 -0.076000 0.030826 0.007555 9 H -0.072586 0.408706 0.570786 -0.005232 -0.000376 -0.000026 10 H 0.424183 -0.076000 -0.005232 0.578398 -0.005622 -0.000407 11 H -0.058350 0.030826 -0.000376 -0.005622 0.554601 -0.006010 12 Br 0.045364 0.007555 -0.000026 -0.000407 -0.006010 34.932691 13 H -0.004484 0.038626 -0.000339 0.000060 0.000005 -0.003862 14 O -0.002140 -0.093749 0.001420 0.000078 -0.000012 0.000096 15 H 0.001342 -0.005663 -0.000144 -0.000001 0.000000 -0.000044 16 H 0.015235 0.077822 0.000247 0.000006 -0.000000 -0.000039 17 H -0.011453 -0.047133 0.000050 -0.000001 -0.000000 -0.000026 13 14 15 16 17 1 C -0.001996 -0.079576 0.432995 0.386743 0.387944 2 C -0.007801 0.451864 -0.071273 -0.021448 -0.019109 3 C 0.017385 0.200239 0.029269 -0.027388 -0.032076 4 C 0.392388 -0.123764 -0.008990 -0.049620 0.076959 5 C -0.079488 0.008908 0.001550 -0.013076 0.012535 6 C -0.017038 -0.002809 -0.000402 0.000917 0.001960 7 C -0.004484 -0.002140 0.001342 0.015235 -0.011453 8 C 0.038626 -0.093749 -0.005663 0.077822 -0.047133 9 H -0.000339 0.001420 -0.000144 0.000247 0.000050 10 H 0.000060 0.000078 -0.000001 0.000006 -0.000001 11 H 0.000005 -0.000012 0.000000 -0.000000 -0.000000 12 Br -0.003862 0.000096 -0.000044 -0.000039 -0.000026 13 H 0.545323 0.001188 -0.000176 0.000015 0.000116 14 O 0.001188 8.016759 0.005539 0.000442 0.000389 15 H -0.000176 0.005539 0.516984 -0.023726 -0.023545 16 H 0.000015 0.000442 -0.023726 0.539583 -0.027629 17 H 0.000116 0.000389 -0.023545 -0.027629 0.537981 Mulliken charges: 1 1 C -0.496934 2 C 0.303350 3 C 0.609605 4 C -0.584243 5 C 0.654057 6 C -0.402724 7 C -0.085597 8 C -0.416679 9 H 0.096338 10 H 0.095346 11 H 0.118045 12 Br -0.057007 13 H 0.120079 14 O -0.384872 15 H 0.146284 16 H 0.141913 17 H 0.143038 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.065699 2 C 0.303350 3 C 0.609605 4 C -0.464165 5 C 0.654057 6 C -0.284678 7 C 0.009748 8 C -0.320341 12 Br -0.057007 14 O -0.384872 APT charges: 1 1 C -0.153772 2 C 0.906138 3 C -0.082043 4 C -0.162350 5 C 0.396747 6 C -0.162571 7 C 0.027993 8 C -0.080619 9 H 0.046190 10 H 0.028521 11 H 0.065731 12 Br -0.256133 13 H 0.066992 14 O -0.715611 15 H 0.008079 16 H 0.033418 17 H 0.033290 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.078985 2 C 0.906138 3 C -0.082043 4 C -0.095358 5 C 0.396747 6 C -0.096840 7 C 0.056514 8 C -0.034429 12 Br -0.256133 14 O -0.715611 Electronic spatial extent (au): = 2561.4112 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4169 Y= 1.4917 Z= 2.6153 Tot= 3.0395 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.7913 YY= -64.5709 ZZ= -76.6453 XY= 1.6566 XZ= 9.2265 YZ= -2.4028 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1221 YY= 7.0982 ZZ= -4.9761 XY= 1.6566 XZ= 9.2265 YZ= -2.4028 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.3098 YYY= -7.9245 ZZZ= 2.2698 XYY= -22.5186 XXY= 3.0944 XXZ= 30.8141 XZZ= -31.8160 YZZ= -8.8190 YYZ= 2.2935 XYZ= -9.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2200.5744 YYYY= -598.0944 ZZZZ= -218.1540 XXXY= 82.6531 XXXZ= 97.9123 YYYX= 38.8060 YYYZ= 1.9585 ZZZX= 5.9864 ZZZY= -1.8952 XXYY= -455.2093 XXZZ= -437.6179 YYZZ= -155.6840 XXYZ= -28.2839 YYXZ= 4.9898 ZZXY= 18.8261 N-N= 6.937409662756D+02 E-N=-8.435086862270D+03 KE= 2.954145319760D+03 Exact polarizability: 152.849 2.214 117.793 -0.752 1.201 82.200 Approx polarizability: 220.657 9.101 193.374 -6.916 5.695 132.194 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 --- -69.6323 -2.9981 -1.5818 -0.6761 -0.0053 0.0044 Low frequencies --- 0.0090 107.8587 118.1575 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.5699733 20.6359016 6.6220095 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 -- -69.6323 107.8587 118.1575 Red. masses -- 4.5867 4.2776 5.4271 Frc consts -- 0.0131 0.0293 0.0446 IR Inten -- 4.1842 2.9886 0.5817 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.28 0.01 0.24 -0.07 -0.09 -0.17 -0.17 -0.02 2 6 0.01 0.01 0.01 0.01 0.00 0.05 -0.11 -0.02 0.01 3 6 -0.00 0.00 -0.01 0.00 -0.03 0.21 0.00 0.15 0.04 4 6 0.00 -0.00 0.08 0.00 -0.03 0.29 0.02 0.14 0.06 5 6 -0.00 -0.00 0.02 -0.00 -0.02 0.10 0.00 0.11 0.02 6 6 -0.00 0.00 -0.07 -0.00 -0.01 -0.09 -0.03 0.11 -0.02 7 6 -0.00 0.00 -0.13 -0.00 -0.01 -0.10 -0.04 0.13 -0.01 8 6 -0.00 0.01 -0.13 -0.00 -0.02 0.03 -0.01 0.15 0.01 9 1 -0.01 0.01 -0.21 -0.00 -0.02 -0.05 -0.02 0.17 0.01 10 1 -0.01 0.01 -0.19 -0.00 -0.00 -0.25 -0.06 0.13 -0.04 11 1 -0.00 0.00 -0.09 -0.01 0.00 -0.25 -0.04 0.10 -0.05 12 35 0.00 -0.00 0.03 -0.02 0.01 -0.04 0.11 -0.06 -0.01 13 1 0.00 -0.01 0.17 0.00 -0.04 0.42 0.04 0.14 0.08 14 8 0.19 0.28 0.02 -0.14 0.10 -0.05 -0.24 -0.14 -0.01 15 1 -0.21 -0.32 0.02 0.19 -0.08 -0.29 -0.38 -0.50 -0.05 16 1 -0.20 -0.40 0.18 0.39 -0.09 -0.11 0.20 -0.21 -0.09 17 1 -0.31 -0.32 -0.17 0.34 -0.06 0.03 -0.34 0.13 0.08 4 5 6 A A A Frequencies -- 136.2701 165.1936 272.7453 Red. masses -- 1.1016 4.4529 4.5968 Frc consts -- 0.0121 0.0716 0.2015 IR Inten -- 0.0614 0.6477 0.7297 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 -0.07 0.08 0.02 0.08 -0.13 -0.01 2 6 0.01 -0.01 -0.01 -0.01 -0.01 -0.04 0.13 0.06 0.02 3 6 0.00 -0.01 -0.02 -0.00 0.00 -0.07 0.14 0.16 -0.01 4 6 -0.00 -0.01 -0.00 0.00 -0.01 0.20 0.19 0.00 -0.04 5 6 0.00 -0.01 0.01 0.01 -0.01 0.26 0.08 -0.15 -0.01 6 6 0.00 -0.01 0.03 0.01 -0.01 0.29 -0.08 -0.16 0.03 7 6 0.00 -0.01 0.01 0.01 0.00 0.00 -0.18 0.01 -0.01 8 6 0.00 -0.01 -0.02 -0.00 0.01 -0.26 -0.06 0.18 -0.03 9 1 0.00 -0.01 -0.04 -0.01 0.02 -0.55 -0.14 0.34 -0.04 10 1 0.00 -0.01 0.02 0.01 0.00 -0.05 -0.34 0.02 -0.01 11 1 0.00 -0.01 0.05 0.02 -0.01 0.43 -0.15 -0.29 0.07 12 35 -0.01 0.00 -0.00 0.01 0.00 -0.06 -0.05 0.04 0.00 13 1 -0.00 -0.02 -0.00 0.00 -0.01 0.27 0.35 -0.00 -0.06 14 8 0.05 0.03 0.00 0.03 -0.08 -0.01 0.04 -0.15 0.03 15 1 -0.27 -0.41 0.01 0.03 0.21 0.11 0.01 -0.22 -0.11 16 1 0.51 0.10 -0.30 -0.27 0.11 0.05 0.18 -0.27 0.14 17 1 -0.16 0.51 0.31 -0.04 -0.03 -0.07 0.01 -0.16 -0.12 7 8 9 A A A Frequencies -- 294.9996 325.7362 365.6054 Red. masses -- 6.8255 4.2426 6.4017 Frc consts -- 0.3500 0.2652 0.5042 IR Inten -- 1.7482 1.0490 4.4549 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.11 0.01 0.18 -0.11 0.02 0.05 -0.02 -0.10 2 6 -0.08 0.03 -0.05 -0.04 -0.04 0.13 0.08 -0.10 -0.13 3 6 -0.06 -0.07 0.02 -0.10 -0.07 0.00 -0.05 -0.05 -0.08 4 6 0.04 -0.21 0.07 -0.11 -0.01 -0.19 -0.11 0.06 0.20 5 6 0.07 -0.21 0.01 -0.06 0.04 -0.05 -0.10 0.12 0.05 6 6 -0.07 -0.22 -0.07 -0.11 0.02 0.15 -0.20 0.12 -0.14 7 6 -0.16 -0.12 0.02 -0.11 -0.01 -0.06 -0.16 0.02 0.12 8 6 -0.13 -0.08 0.07 -0.14 -0.05 -0.14 -0.17 -0.03 0.10 9 1 -0.15 -0.05 0.11 -0.14 -0.05 -0.21 -0.20 0.03 0.18 10 1 -0.22 -0.12 0.02 -0.06 -0.01 -0.08 -0.07 0.02 0.22 11 1 -0.15 -0.34 -0.18 -0.12 -0.01 0.37 -0.22 0.12 -0.37 12 35 0.13 0.11 0.00 0.08 0.03 0.00 0.05 0.02 -0.00 13 1 0.10 -0.21 0.11 -0.19 -0.00 -0.29 -0.24 0.06 0.38 14 8 -0.12 0.07 -0.08 -0.03 0.04 0.12 0.31 -0.18 -0.01 15 1 -0.17 0.08 0.21 0.16 -0.05 -0.27 0.07 0.01 -0.09 16 1 -0.28 0.17 -0.04 0.32 -0.15 0.04 0.03 0.01 -0.14 17 1 -0.29 0.19 -0.03 0.36 -0.20 0.14 0.08 -0.02 -0.06 10 11 12 A A A Frequencies -- 444.4411 555.7055 602.2594 Red. masses -- 3.2279 3.6861 2.4409 Frc consts -- 0.3757 0.6707 0.5216 IR Inten -- 4.4029 11.7151 1.3578 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 -0.02 0.01 -0.13 0.02 0.03 0.01 2 6 0.03 -0.01 -0.04 -0.18 0.11 0.04 0.16 0.26 0.01 3 6 0.01 -0.01 0.06 -0.12 0.06 -0.19 -0.03 -0.06 -0.02 4 6 -0.01 0.02 -0.12 -0.03 -0.07 -0.02 -0.05 -0.07 0.00 5 6 -0.00 0.01 0.26 0.02 -0.08 0.17 -0.00 0.03 0.01 6 6 -0.02 0.01 0.08 0.11 -0.06 -0.09 0.01 0.05 -0.01 7 6 -0.02 0.01 -0.24 0.06 0.04 0.03 0.03 0.01 0.01 8 6 -0.01 -0.02 0.20 0.03 0.04 0.02 -0.05 -0.09 -0.01 9 1 -0.01 -0.01 0.32 0.10 -0.07 0.18 -0.02 -0.15 -0.00 10 1 -0.02 0.03 -0.65 -0.01 0.04 0.08 0.12 0.00 0.03 11 1 -0.02 0.02 -0.02 0.10 -0.06 -0.28 0.02 0.06 -0.02 12 35 0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 -0.00 -0.00 13 1 -0.04 0.04 -0.49 0.06 -0.08 0.01 -0.13 -0.07 0.02 14 8 0.05 -0.02 -0.03 0.04 -0.02 0.18 -0.05 -0.06 -0.00 15 1 -0.02 -0.02 0.07 -0.09 0.08 -0.66 -0.18 -0.29 -0.00 16 1 -0.06 0.02 -0.03 0.25 -0.13 -0.03 0.18 -0.34 0.46 17 1 -0.09 0.05 -0.05 0.24 -0.16 -0.01 -0.36 0.03 -0.45 13 14 15 A A A Frequencies -- 621.7365 674.7721 708.9613 Red. masses -- 5.0176 6.3390 2.0378 Frc consts -- 1.1428 1.7005 0.6035 IR Inten -- 10.0497 12.6501 26.2246 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.07 0.23 0.03 -0.05 0.08 -0.02 0.02 -0.06 2 6 0.07 -0.07 0.04 0.01 -0.11 -0.02 0.00 0.00 -0.00 3 6 0.07 -0.01 -0.26 -0.09 -0.07 0.01 0.00 -0.00 0.20 4 6 0.03 0.07 -0.10 0.05 -0.29 -0.03 -0.01 0.01 -0.08 5 6 0.00 0.02 0.30 0.25 0.02 0.02 -0.01 -0.01 0.08 6 6 -0.08 0.03 -0.16 0.14 0.12 -0.02 -0.00 -0.00 -0.08 7 6 -0.02 -0.07 0.12 -0.02 0.44 0.04 0.01 -0.01 0.15 8 6 0.01 -0.03 -0.08 -0.24 0.04 -0.01 0.00 0.01 -0.09 9 1 -0.03 0.05 0.14 -0.14 -0.15 -0.04 -0.01 0.02 -0.63 10 1 0.02 -0.08 0.29 0.06 0.44 0.03 -0.01 0.00 -0.13 11 1 -0.07 0.07 -0.50 -0.05 -0.19 -0.07 -0.01 0.02 -0.46 12 35 -0.00 0.00 -0.00 -0.02 -0.02 -0.00 0.00 0.00 0.00 13 1 -0.01 0.07 -0.09 -0.02 -0.29 -0.07 -0.01 0.03 -0.51 14 8 -0.13 0.09 -0.09 0.01 0.01 -0.06 0.03 -0.02 0.02 15 1 0.14 -0.06 0.38 0.12 0.03 0.24 -0.02 0.01 -0.03 16 1 0.04 -0.01 0.17 -0.08 0.11 -0.10 -0.05 0.03 -0.06 17 1 0.08 -0.04 0.23 0.09 0.00 0.20 -0.06 0.04 -0.07 16 17 18 A A A Frequencies -- 779.4680 798.8794 900.4016 Red. masses -- 5.7331 1.5335 1.4823 Frc consts -- 2.0523 0.5766 0.7080 IR Inten -- 23.7491 30.9419 12.5061 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.06 -0.18 -0.00 0.00 -0.03 0.00 0.00 -0.06 2 6 -0.06 0.01 0.09 0.02 -0.01 0.00 0.03 -0.02 0.03 3 6 0.21 -0.11 0.00 -0.02 0.00 0.11 0.00 -0.01 0.06 4 6 0.25 0.03 -0.02 -0.03 -0.00 -0.02 -0.02 0.01 -0.17 5 6 0.28 0.15 0.03 -0.03 -0.02 0.08 -0.02 -0.01 0.05 6 6 -0.16 0.17 -0.02 0.02 -0.01 -0.10 0.01 -0.01 0.02 7 6 -0.05 -0.11 -0.02 0.00 0.02 -0.06 0.00 0.02 0.02 8 6 -0.10 -0.19 -0.04 0.01 0.02 -0.09 0.00 0.01 -0.02 9 1 -0.18 -0.04 0.18 0.03 -0.01 0.41 0.01 0.01 0.11 10 1 0.33 -0.13 0.21 -0.02 -0.01 0.70 -0.03 0.02 -0.11 11 1 -0.22 0.06 0.14 0.04 -0.03 0.49 0.01 -0.00 -0.15 12 35 -0.03 -0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.10 0.04 0.01 -0.02 0.00 -0.15 -0.00 -0.05 0.92 14 8 -0.05 0.03 0.12 0.02 -0.01 -0.00 -0.00 0.00 0.02 15 1 -0.11 0.15 -0.40 0.01 -0.01 0.06 0.02 -0.02 0.11 16 1 -0.06 0.08 -0.23 -0.06 0.03 -0.04 -0.12 0.05 -0.09 17 1 0.02 0.01 -0.06 -0.06 0.05 -0.06 -0.10 0.08 -0.10 19 20 21 A A A Frequencies -- 917.0436 976.5554 987.3793 Red. masses -- 1.3797 2.2162 1.3515 Frc consts -- 0.6836 1.2452 0.7763 IR Inten -- 0.3657 10.4589 0.2910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.06 0.02 0.17 0.01 -0.01 -0.02 2 6 0.02 -0.01 0.02 -0.09 0.07 -0.13 0.01 -0.00 0.02 3 6 0.00 -0.00 0.02 -0.02 0.02 0.12 0.00 -0.00 -0.02 4 6 -0.01 -0.00 0.04 0.02 -0.01 -0.06 -0.00 -0.00 -0.01 5 6 -0.01 -0.00 -0.04 0.05 0.02 0.01 -0.01 -0.00 -0.00 6 6 0.01 -0.01 0.12 -0.02 0.02 0.04 0.00 -0.00 0.08 7 6 -0.00 0.01 -0.00 0.00 -0.05 -0.03 -0.00 0.01 -0.13 8 6 -0.00 0.01 -0.12 -0.00 -0.01 -0.04 0.00 -0.00 0.08 9 1 0.02 -0.02 0.68 0.00 -0.02 0.13 -0.01 0.01 -0.46 10 1 -0.01 0.01 0.00 0.07 -0.06 0.19 0.01 -0.02 0.73 11 1 -0.01 0.03 -0.66 -0.02 0.03 -0.23 -0.01 0.02 -0.46 12 35 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.01 -0.23 0.06 -0.02 0.28 -0.01 -0.00 0.03 14 8 -0.00 0.00 0.01 0.05 -0.03 -0.09 -0.01 0.00 0.01 15 1 0.01 -0.01 0.06 -0.12 0.10 -0.41 0.02 -0.01 0.06 16 1 -0.05 0.02 -0.04 0.37 -0.16 0.26 -0.05 0.03 -0.04 17 1 -0.05 0.04 -0.05 0.32 -0.28 0.31 -0.04 0.04 -0.03 22 23 24 A A A Frequencies -- 1016.6027 1033.9098 1085.9919 Red. masses -- 5.7572 1.9211 3.2721 Frc consts -- 3.5056 1.2100 2.2737 IR Inten -- 2.6925 1.0060 25.0954 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.01 -0.07 -0.14 -0.01 0.09 -0.04 -0.01 2 6 0.03 0.04 -0.01 0.11 0.17 0.00 -0.07 0.02 -0.04 3 6 0.03 0.00 0.00 0.00 0.04 -0.00 -0.12 0.08 0.01 4 6 0.05 0.36 0.02 -0.02 -0.08 -0.00 -0.06 -0.02 0.00 5 6 -0.06 -0.04 -0.00 -0.04 -0.01 -0.00 0.23 0.17 0.00 6 6 0.30 -0.17 -0.02 -0.01 0.04 0.00 0.14 -0.02 -0.01 7 6 0.02 0.04 -0.00 0.01 -0.05 0.00 -0.04 -0.23 -0.01 8 6 -0.35 -0.20 0.00 -0.01 -0.01 -0.00 -0.06 0.07 0.00 9 1 -0.36 -0.23 -0.01 -0.02 0.03 0.02 -0.23 0.36 0.02 10 1 0.14 0.02 0.01 0.09 -0.05 -0.02 -0.32 -0.23 -0.00 11 1 0.35 -0.13 -0.03 0.08 0.18 0.01 0.25 0.12 0.00 12 35 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.01 -0.01 -0.00 13 1 0.15 0.37 0.01 0.01 -0.08 -0.02 -0.38 0.01 0.01 14 8 -0.00 -0.01 -0.01 -0.02 -0.03 0.00 0.02 -0.01 0.02 15 1 0.03 0.09 -0.06 0.21 0.28 0.07 0.12 -0.12 0.39 16 1 0.01 0.06 -0.12 -0.17 0.28 -0.54 -0.15 0.02 -0.00 17 1 0.11 -0.04 0.16 0.26 0.00 0.51 -0.12 0.13 -0.08 25 26 27 A A A Frequencies -- 1104.8746 1124.0974 1196.4369 Red. masses -- 1.8103 1.6916 1.1612 Frc consts -- 1.3021 1.2593 0.9793 IR Inten -- 15.1501 2.3867 0.7438 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.03 -0.01 -0.03 0.05 0.00 -0.00 -0.00 0.00 2 6 -0.10 0.02 -0.05 0.02 -0.08 0.03 0.01 -0.00 0.00 3 6 -0.10 0.09 0.01 0.07 -0.01 -0.01 -0.00 -0.01 -0.00 4 6 0.09 -0.01 -0.01 0.02 -0.10 -0.00 -0.03 -0.00 0.00 5 6 -0.04 -0.05 -0.00 -0.11 -0.03 0.00 -0.00 0.01 0.00 6 6 -0.06 0.07 0.01 0.07 0.06 0.00 -0.02 -0.05 -0.00 7 6 0.05 -0.03 -0.00 0.01 -0.05 -0.00 0.08 -0.01 -0.00 8 6 -0.05 -0.04 -0.00 -0.09 0.06 0.01 -0.02 0.05 0.00 9 1 -0.01 -0.14 0.01 -0.32 0.50 0.01 -0.22 0.43 0.02 10 1 0.47 -0.05 -0.02 0.08 -0.06 -0.00 0.67 -0.03 -0.02 11 1 0.00 0.18 0.01 0.38 0.55 0.01 -0.26 -0.43 -0.01 12 35 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 13 1 0.63 -0.04 0.00 0.14 -0.12 -0.01 -0.20 0.01 0.00 14 8 0.02 -0.01 0.02 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 15 1 0.11 -0.14 0.39 -0.11 -0.01 -0.21 -0.00 0.01 -0.02 16 1 -0.13 -0.01 0.05 0.09 -0.05 0.09 0.01 0.00 -0.01 17 1 -0.12 0.12 -0.10 0.00 -0.07 -0.08 0.00 -0.00 0.00 28 29 30 A A A Frequencies -- 1264.8246 1293.9602 1340.9605 Red. masses -- 3.1990 3.8479 1.5446 Frc consts -- 3.0153 3.7959 1.6364 IR Inten -- 146.4865 6.0422 0.1476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 -0.00 0.03 0.00 0.00 -0.00 -0.00 2 6 0.24 -0.15 0.13 0.03 -0.08 0.03 -0.01 0.01 -0.01 3 6 -0.23 0.11 -0.01 0.09 0.28 0.01 0.03 -0.01 -0.00 4 6 -0.01 0.01 0.00 -0.18 0.01 0.01 -0.12 0.00 0.00 5 6 0.07 0.08 0.00 0.12 -0.23 -0.01 0.00 0.01 0.00 6 6 -0.01 -0.01 -0.00 0.05 0.13 0.00 0.08 0.10 0.00 7 6 0.04 -0.09 -0.00 -0.15 -0.02 0.00 -0.06 0.00 0.00 8 6 -0.03 0.04 0.01 0.03 -0.12 -0.01 0.07 -0.10 -0.01 9 1 0.14 -0.29 -0.03 0.08 -0.23 -0.02 -0.21 0.43 0.02 10 1 0.06 -0.10 -0.01 0.59 -0.04 -0.02 -0.25 0.01 0.01 11 1 -0.09 -0.14 -0.00 0.04 0.12 0.01 -0.24 -0.42 -0.01 12 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 0.60 -0.02 -0.03 -0.53 0.03 0.01 0.65 -0.04 -0.01 14 8 -0.01 0.01 -0.05 0.00 0.01 -0.01 -0.00 -0.00 0.00 15 1 -0.14 0.11 -0.45 -0.08 -0.05 -0.10 0.01 -0.01 0.03 16 1 0.13 0.07 -0.12 0.00 0.02 0.02 -0.01 -0.01 0.02 17 1 -0.00 -0.14 -0.11 -0.01 -0.06 -0.09 0.02 0.01 0.03 31 32 33 A A A Frequencies -- 1385.4106 1437.6746 1460.4942 Red. masses -- 1.2931 2.6512 1.0608 Frc consts -- 1.4623 3.2285 1.3332 IR Inten -- 43.5395 18.3638 15.4369 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.13 0.03 0.02 0.01 0.05 -0.03 -0.01 2 6 0.03 -0.02 0.02 -0.04 -0.02 -0.01 0.00 -0.00 0.02 3 6 -0.01 0.01 -0.00 0.16 0.14 0.00 -0.00 -0.01 -0.00 4 6 -0.01 -0.00 0.00 0.03 -0.14 -0.01 -0.01 0.01 0.00 5 6 0.00 0.01 0.00 -0.16 0.16 0.01 0.01 -0.00 -0.00 6 6 0.00 -0.00 -0.00 0.09 0.03 -0.00 -0.00 -0.01 -0.00 7 6 -0.00 -0.01 0.00 0.02 -0.09 -0.00 -0.01 0.00 0.00 8 6 -0.01 0.01 0.00 -0.10 0.02 0.00 0.00 0.01 0.00 9 1 0.02 -0.05 -0.01 0.18 -0.53 -0.02 0.01 -0.00 0.00 10 1 0.03 -0.01 -0.00 -0.11 -0.10 -0.00 0.04 0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.27 -0.55 -0.02 0.02 0.03 0.00 12 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.01 -0.00 -0.01 -0.10 -0.16 -0.00 0.03 0.00 0.00 14 8 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.02 15 1 0.02 -0.03 0.47 -0.13 -0.20 -0.06 -0.01 0.06 -0.45 16 1 0.13 -0.39 0.45 -0.18 0.06 0.03 -0.50 -0.11 0.34 17 1 0.41 0.03 0.46 0.06 -0.04 0.00 -0.15 0.51 0.35 34 35 36 A A A Frequencies -- 1470.0202 1506.8052 1598.6031 Red. masses -- 1.0752 2.1884 5.3629 Frc consts -- 1.3689 2.9275 8.0748 IR Inten -- 7.3782 8.8602 42.2383 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.02 -0.02 -0.00 0.02 -0.03 0.01 0.02 0.03 0.01 3 6 0.02 0.02 0.00 -0.08 0.09 0.01 -0.16 -0.22 -0.01 4 6 0.00 -0.02 -0.00 0.11 0.01 -0.00 0.20 0.08 -0.00 5 6 -0.02 0.01 0.00 -0.03 -0.12 -0.00 -0.08 -0.16 -0.01 6 6 0.02 0.01 -0.00 -0.04 0.12 0.01 0.22 0.29 0.01 7 6 -0.01 -0.01 -0.00 0.19 -0.01 -0.01 -0.21 -0.14 0.00 8 6 -0.01 0.01 0.00 -0.04 -0.10 -0.00 0.03 0.20 0.01 9 1 0.03 -0.07 -0.01 -0.26 0.28 0.02 0.26 -0.21 -0.01 10 1 0.02 -0.02 -0.00 -0.64 0.02 0.02 0.27 -0.17 -0.02 11 1 -0.03 -0.06 -0.00 -0.26 -0.19 -0.00 -0.25 -0.46 -0.01 12 35 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 13 1 -0.01 -0.02 0.00 -0.47 0.04 0.01 -0.30 0.11 0.01 14 8 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 -0.01 -0.00 15 1 0.38 0.60 0.03 0.01 0.04 -0.04 -0.03 -0.04 -0.00 16 1 0.45 -0.20 0.07 -0.01 -0.04 0.05 -0.04 0.02 -0.03 17 1 -0.37 0.28 -0.10 -0.02 0.06 0.03 0.04 -0.02 0.03 37 38 39 A A A Frequencies -- 1628.4661 1771.6541 3027.0438 Red. masses -- 5.6277 11.0332 1.0360 Frc consts -- 8.7931 20.4036 5.5933 IR Inten -- 3.7948 207.8588 1.1180 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 -0.01 -0.04 -0.01 0.01 -0.05 2 6 0.03 -0.02 0.01 -0.30 0.18 0.66 0.00 -0.00 -0.00 3 6 -0.18 0.14 0.01 0.02 -0.01 -0.03 -0.00 0.00 -0.00 4 6 0.28 -0.08 -0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 5 6 -0.16 0.20 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 6 6 0.08 -0.12 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 6 -0.26 0.11 0.01 -0.00 0.01 0.00 -0.00 0.00 0.00 8 6 0.22 -0.27 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.17 0.48 0.02 -0.03 0.03 -0.01 -0.00 -0.00 -0.00 10 1 0.33 0.10 -0.01 -0.02 0.01 0.00 -0.00 -0.00 -0.00 11 1 0.18 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 12 35 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.41 -0.06 0.01 -0.03 0.01 -0.01 -0.00 0.00 -0.00 14 8 0.00 0.00 -0.00 0.20 -0.12 -0.45 -0.00 0.00 0.00 15 1 -0.00 0.01 -0.03 0.03 -0.03 0.27 0.35 -0.22 -0.08 16 1 -0.01 -0.01 0.02 0.07 0.10 -0.19 0.14 0.52 0.35 17 1 0.00 0.01 0.02 -0.06 -0.10 -0.19 -0.42 -0.36 0.33 40 41 42 A A A Frequencies -- 3079.9368 3134.8002 3167.9846 Red. masses -- 1.0980 1.1031 1.0872 Frc consts -- 6.1367 6.3869 6.4290 IR Inten -- 3.7370 12.1087 2.0997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.00 -0.07 0.04 0.04 -0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 3 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 -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 0.01 -0.01 -0.00 7 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.05 0.00 8 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.03 0.00 9 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.68 0.36 -0.01 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 -0.62 -0.03 11 1 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.11 0.07 0.01 12 35 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 14 8 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.01 -0.02 -0.00 0.76 -0.48 -0.16 0.00 -0.00 0.00 16 1 0.14 0.56 0.40 -0.07 -0.23 -0.16 0.00 0.00 0.00 17 1 0.45 0.38 -0.38 0.18 0.17 -0.15 0.00 0.00 -0.00 43 44 45 A A A Frequencies -- 3182.6760 3188.6767 3203.0990 Red. masses -- 1.0930 1.0913 1.0941 Frc consts -- 6.5230 6.5376 6.6136 IR Inten -- 7.9789 0.0040 1.7382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 0.00 -0.01 -0.00 -0.00 -0.09 -0.00 0.00 -0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.02 0.01 0.00 0.00 -0.00 -0.00 -0.07 0.04 0.00 7 6 -0.00 -0.06 -0.00 -0.00 0.00 0.00 0.00 0.03 0.00 8 6 -0.05 -0.02 0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 9 1 0.55 0.29 -0.01 -0.03 -0.02 0.00 -0.07 -0.04 0.00 10 1 0.03 0.72 0.03 -0.00 -0.06 -0.00 -0.01 -0.30 -0.01 11 1 0.24 -0.15 -0.01 -0.05 0.03 0.00 0.80 -0.50 -0.05 12 35 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 13 1 0.00 0.08 0.00 0.05 0.99 0.05 0.00 0.03 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 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 -- 952.937746 3911.039706 4525.149184 X 0.999556 -0.025078 0.016078 Y 0.025437 0.999423 -0.022510 Z -0.015505 0.022909 0.999617 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09089 0.02215 0.01914 Rotational constants (GHZ): 1.89387 0.46145 0.39882 1 imaginary frequencies ignored. Zero-point vibrational energy 331719.5 (Joules/Mol) 79.28287 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 155.18 170.00 196.06 237.68 392.42 (Kelvin) 424.44 468.66 526.02 639.45 799.54 866.52 894.54 970.85 1020.04 1121.48 1149.41 1295.48 1319.42 1405.05 1420.62 1462.66 1487.57 1562.50 1589.67 1617.33 1721.41 1819.80 1861.72 1929.34 1993.30 2068.49 2101.33 2115.03 2167.96 2300.03 2343.00 2549.02 4355.24 4431.34 4510.28 4558.02 4579.16 4587.79 4608.55 Zero-point correction= 0.126345 (Hartree/Particle) Thermal correction to Energy= 0.135068 Thermal correction to Enthalpy= 0.136012 Thermal correction to Gibbs Free Energy= 0.091136 Sum of electronic and zero-point Energies= -2958.414786 Sum of electronic and thermal Energies= -2958.406063 Sum of electronic and thermal Enthalpies= -2958.405119 Sum of electronic and thermal Free Energies= -2958.449996 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.756 32.286 94.451 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.201 Vibrational 82.979 26.325 21.496 Vibration 1 0.606 1.943 3.307 Vibration 2 0.608 1.934 3.130 Vibration 3 0.614 1.917 2.856 Vibration 4 0.624 1.885 2.489 Vibration 5 0.676 1.724 1.579 Vibration 6 0.689 1.683 1.445 Vibration 7 0.710 1.624 1.281 Vibration 8 0.739 1.543 1.098 Vibration 9 0.804 1.373 0.813 Vibration 10 0.911 1.127 0.532 Vibration 11 0.961 1.027 0.446 Q Log10(Q) Ln(Q) Total Bot 0.120367D-41 -41.919491 -96.523195 Total V=0 0.156768D+17 16.195259 37.290961 Vib (Bot) 0.747863D-56 -56.126178 -129.235300 Vib (Bot) 1 0.189974D+01 0.278695 0.641719 Vib (Bot) 2 0.173027D+01 0.238113 0.548275 Vib (Bot) 3 0.149363D+01 0.174244 0.401211 Vib (Bot) 4 0.122183D+01 0.087009 0.200346 Vib (Bot) 5 0.707582D+00 -0.150223 -0.345901 Vib (Bot) 6 0.646470D+00 -0.189452 -0.436229 Vib (Bot) 7 0.575108D+00 -0.240250 -0.553197 Vib (Bot) 8 0.499453D+00 -0.301505 -0.694241 Vib (Bot) 9 0.387584D+00 -0.411634 -0.947823 Vib (Bot) 10 0.280853D+00 -0.551521 -1.269924 Vib (Bot) 11 0.247356D+00 -0.606678 -1.396928 Vib (V=0) 0.974028D+02 1.988572 4.578855 Vib (V=0) 1 0.246444D+01 0.391718 0.901965 Vib (V=0) 2 0.230106D+01 0.361928 0.833370 Vib (V=0) 3 0.207510D+01 0.317039 0.730009 Vib (V=0) 4 0.182017D+01 0.260113 0.598931 Vib (V=0) 5 0.136641D+01 0.135582 0.312190 Vib (V=0) 6 0.131727D+01 0.119673 0.275558 Vib (V=0) 7 0.126207D+01 0.101083 0.232753 Vib (V=0) 8 0.120672D+01 0.081607 0.187906 Vib (V=0) 9 0.113263D+01 0.054088 0.124543 Vib (V=0) 10 0.107348D+01 0.030794 0.070905 Vib (V=0) 11 0.105784D+01 0.024420 0.056229 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.147008D+07 6.167340 14.200826 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004031 0.000015353 0.000008827 2 6 0.000036008 0.000007082 -0.000036761 3 6 -0.000015574 -0.000037122 0.000026126 4 6 -0.000017657 0.000013657 0.000001165 5 6 0.000024524 0.000008018 -0.000012135 6 6 -0.000002960 -0.000016735 0.000002910 7 6 -0.000019541 0.000008705 0.000006934 8 6 0.000018393 0.000014527 -0.000011248 9 1 -0.000000738 -0.000001500 -0.000003991 10 1 0.000002134 -0.000000974 -0.000002179 11 1 0.000000297 0.000001230 0.000000073 12 35 -0.000002838 0.000000213 0.000003056 13 1 0.000005830 -0.000001300 -0.000002429 14 8 -0.000016840 0.000002082 0.000018503 15 1 -0.000001344 -0.000006501 0.000001985 16 1 -0.000003908 -0.000002365 0.000000238 17 1 -0.000001756 -0.000004370 -0.000001074 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037122 RMS 0.000013236 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026444 RMS 0.000006640 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00566 0.00132 0.01527 0.01629 0.01738 Eigenvalues --- 0.02014 0.02308 0.02463 0.02634 0.02831 Eigenvalues --- 0.02958 0.03216 0.05298 0.05466 0.11048 Eigenvalues --- 0.11771 0.11943 0.12018 0.12448 0.12514 Eigenvalues --- 0.12626 0.13886 0.14560 0.17458 0.17971 Eigenvalues --- 0.18904 0.19305 0.20704 0.23144 0.27763 Eigenvalues --- 0.28070 0.28702 0.33113 0.33819 0.34661 Eigenvalues --- 0.35448 0.35653 0.35874 0.36186 0.40858 Eigenvalues --- 0.41147 0.45727 0.46045 0.50457 0.84067 Eigenvectors required to have negative eigenvalues: D9 D10 D7 D8 D6 1 0.51080 0.50854 0.48734 0.48508 -0.03283 D4 D2 D19 D31 D21 1 -0.03261 -0.02801 -0.02297 -0.02251 -0.02038 Angle between quadratic step and forces= 74.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037125 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85399 -0.00001 0.00000 -0.00005 -0.00005 2.85394 R2 2.05728 0.00000 0.00000 -0.00000 -0.00000 2.05728 R3 2.06723 -0.00000 0.00000 -0.00000 -0.00000 2.06723 R4 2.06734 0.00000 0.00000 0.00000 0.00000 2.06734 R5 2.85914 -0.00000 0.00000 -0.00003 -0.00003 2.85911 R6 2.28487 0.00002 0.00000 0.00005 0.00005 2.28491 R7 2.63433 -0.00001 0.00000 -0.00006 -0.00006 2.63428 R8 2.63339 0.00001 0.00000 0.00005 0.00005 2.63345 R9 2.62198 0.00001 0.00000 0.00004 0.00004 2.62202 R10 2.04536 -0.00000 0.00000 -0.00000 -0.00000 2.04536 R11 2.62194 -0.00001 0.00000 -0.00004 -0.00004 2.62190 R12 3.62419 -0.00000 0.00000 -0.00000 -0.00000 3.62419 R13 2.62843 0.00001 0.00000 0.00004 0.00004 2.62847 R14 2.04355 0.00000 0.00000 0.00000 0.00000 2.04355 R15 2.62685 -0.00001 0.00000 -0.00004 -0.00004 2.62681 R16 2.04718 -0.00000 0.00000 -0.00000 -0.00000 2.04718 R17 2.04776 -0.00000 0.00000 -0.00000 -0.00000 2.04776 A1 1.92410 -0.00000 0.00000 -0.00006 -0.00006 1.92405 A2 1.91814 0.00000 0.00000 -0.00002 -0.00002 1.91813 A3 1.91717 -0.00000 0.00000 0.00008 0.00008 1.91725 A4 1.92302 0.00000 0.00000 -0.00002 -0.00002 1.92300 A5 1.92248 -0.00000 0.00000 -0.00000 -0.00000 1.92247 A6 1.85790 0.00000 0.00000 0.00002 0.00002 1.85793 A7 2.03641 0.00003 0.00000 0.00018 0.00018 2.03659 A8 2.14035 -0.00001 0.00000 -0.00005 -0.00005 2.14030 A9 2.10642 -0.00002 0.00000 -0.00014 -0.00014 2.10629 A10 2.08929 0.00002 0.00000 0.00013 0.00013 2.08942 A11 2.09961 -0.00002 0.00000 -0.00014 -0.00014 2.09948 A12 2.09418 0.00000 0.00000 0.00001 0.00001 2.09418 A13 2.08016 -0.00000 0.00000 -0.00001 -0.00001 2.08016 A14 2.10481 0.00000 0.00000 0.00005 0.00005 2.10485 A15 2.09815 -0.00000 0.00000 -0.00004 -0.00004 2.09811 A16 2.12089 0.00000 0.00000 0.00001 0.00001 2.12090 A17 2.07908 -0.00000 0.00000 -0.00002 -0.00002 2.07906 A18 2.08321 0.00000 0.00000 0.00002 0.00002 2.08323 A19 2.07360 0.00000 0.00000 0.00000 0.00000 2.07360 A20 2.10245 0.00000 0.00000 0.00002 0.00002 2.10247 A21 2.10713 -0.00000 0.00000 -0.00002 -0.00002 2.10711 A22 2.10482 -0.00000 0.00000 -0.00000 -0.00000 2.10482 A23 2.08458 -0.00000 0.00000 -0.00002 -0.00002 2.08456 A24 2.09379 0.00000 0.00000 0.00002 0.00002 2.09381 A25 2.09271 -0.00000 0.00000 -0.00000 -0.00000 2.09270 A26 2.09598 -0.00000 0.00000 -0.00003 -0.00003 2.09595 A27 2.09442 0.00000 0.00000 0.00004 0.00004 2.09445 D1 -3.13631 -0.00000 0.00000 -0.00086 -0.00086 -3.13717 D2 0.00404 -0.00000 0.00000 -0.00096 -0.00096 0.00307 D3 -1.01332 -0.00000 0.00000 -0.00094 -0.00094 -1.01425 D4 2.12703 -0.00000 0.00000 -0.00104 -0.00104 2.12599 D5 1.02519 0.00000 0.00000 -0.00087 -0.00087 1.02432 D6 -2.11764 0.00000 0.00000 -0.00098 -0.00098 -2.11862 D7 -1.58559 0.00000 0.00000 0.00002 0.00002 -1.58557 D8 1.57142 -0.00000 0.00000 -0.00002 -0.00002 1.57140 D9 1.55722 0.00000 0.00000 0.00013 0.00013 1.55735 D10 -1.56895 -0.00000 0.00000 0.00009 0.00009 -1.56887 D11 -3.12235 -0.00000 0.00000 0.00007 0.00007 -3.12228 D12 0.00666 0.00000 0.00000 0.00018 0.00018 0.00684 D13 0.00387 0.00000 0.00000 0.00011 0.00011 0.00398 D14 3.13288 0.00000 0.00000 0.00022 0.00022 3.13310 D15 3.12092 -0.00001 0.00000 -0.00026 -0.00026 3.12066 D16 -0.00720 -0.00000 0.00000 -0.00013 -0.00013 -0.00732 D17 -0.00522 -0.00001 0.00000 -0.00030 -0.00030 -0.00552 D18 -3.13333 -0.00000 0.00000 -0.00017 -0.00017 -3.13350 D19 -0.00189 0.00001 0.00000 0.00016 0.00016 -0.00173 D20 3.13901 -0.00000 0.00000 -0.00010 -0.00010 3.13891 D21 -3.13095 0.00000 0.00000 0.00004 0.00004 -3.13090 D22 0.00995 -0.00001 0.00000 -0.00021 -0.00021 0.00973 D23 0.00120 -0.00001 0.00000 -0.00022 -0.00022 0.00099 D24 3.14087 -0.00000 0.00000 -0.00018 -0.00018 3.14070 D25 -3.13969 0.00000 0.00000 0.00004 0.00004 -3.13965 D26 -0.00002 0.00000 0.00000 0.00008 0.00008 0.00006 D27 -0.00253 -0.00000 0.00000 0.00002 0.00002 -0.00251 D28 3.13655 0.00000 0.00000 0.00015 0.00015 3.13670 D29 3.14099 -0.00000 0.00000 -0.00002 -0.00002 3.14097 D30 -0.00312 0.00000 0.00000 0.00011 0.00011 -0.00301 D31 0.00456 0.00001 0.00000 0.00024 0.00024 0.00480 D32 3.13268 0.00000 0.00000 0.00011 0.00011 3.13279 D33 -3.13451 0.00000 0.00000 0.00011 0.00011 -3.13440 D34 -0.00638 -0.00000 0.00000 -0.00003 -0.00003 -0.00641 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001731 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.974744D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5103 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,17) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.513 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2091 -DE/DX = 0.0 ! ! R7 R(3,4) 1.394 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3935 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3875 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0824 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3875 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9178 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3909 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0814 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3901 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0833 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0836 -DE/DX = 0.0 ! ! A1 A(2,1,15) 110.2431 -DE/DX = 0.0 ! ! A2 A(2,1,16) 109.9015 -DE/DX = 0.0 ! ! A3 A(2,1,17) 109.846 -DE/DX = 0.0 ! ! A4 A(15,1,16) 110.181 -DE/DX = 0.0 ! ! A5 A(15,1,17) 110.1498 -DE/DX = 0.0 ! ! A6 A(16,1,17) 106.45 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6777 -DE/DX = 0.0 ! ! A8 A(1,2,14) 122.6331 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.6892 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.7075 -DE/DX = 0.0 ! ! A11 A(2,3,8) 120.299 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.9875 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.1846 -DE/DX = 0.0 ! ! A14 A(3,4,13) 120.5965 -DE/DX = 0.0 ! ! A15 A(5,4,13) 120.2149 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.5181 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.1227 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.3592 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.8085 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.4618 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.7296 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.5973 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4374 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.9652 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.9033 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.0909 -DE/DX = 0.0 ! ! A27 A(7,8,9) 120.0013 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) -179.6974 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.2312 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -58.0587 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 121.8699 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 58.7392 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -121.3321 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -90.8476 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 90.0357 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 89.2222 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) -89.8945 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -178.8976 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.3815 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.2219 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 179.501 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 178.8153 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) -0.4123 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) -0.2989 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) -179.5265 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) -0.1081 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 179.8518 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -179.39 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.5698 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0689 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 179.9588 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) -179.8909 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) -0.001 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) -0.1448 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 179.711 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 179.9655 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) -0.1786 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.261 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 179.4894 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) -179.5941 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) -0.3657 -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 0.119583D+01 0.303950D+01 0.101387D+02 x 0.699537D+00 0.177805D+01 0.593092D+01 y 0.594439D+00 0.151091D+01 0.503986D+01 z -0.766355D+00 -0.194788D+01 -0.649743D+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 0.117614D+03 0.174286D+02 0.193920D+02 aniso 0.613532D+02 0.909160D+01 0.101158D+02 xx 0.125306D+03 0.185684D+02 0.206602D+02 yx -0.146169D+02 -0.216600D+01 -0.241000D+01 yy 0.130823D+03 0.193859D+02 0.215697D+02 zx 0.250682D+02 0.371473D+01 0.413319D+01 zy -0.880038D+01 -0.130408D+01 -0.145099D+01 zz 0.967140D+02 0.143315D+02 0.159460D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.01884174 -0.05458819 0.01064419 6 1.64800052 -1.45250789 -1.87002534 6 4.44195107 -1.60696448 -1.28293419 6 6.07135903 0.25373117 -2.18988637 6 8.63583683 0.06859222 -1.67610276 6 9.61338136 -1.92241539 -0.27793890 6 7.97011149 -3.76740474 0.61889755 6 5.39394158 -3.61626991 0.12815556 1 4.13222143 -5.07208336 0.82241203 1 8.71384950 -5.33520078 1.70509516 1 11.61805310 -2.03542722 0.10232840 35 10.87553364 2.62600427 -2.93236254 1 5.35415020 1.81432466 -3.30058345 8 0.79855727 -2.41529061 -3.76002758 1 -1.94631321 -0.07295363 -0.59782555 1 0.19544235 -0.92406382 1.87780299 1 0.68566079 1.89247302 0.20610044 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.119583D+01 0.303950D+01 0.101387D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.119583D+01 0.303950D+01 0.101387D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.117614D+03 0.174286D+02 0.193920D+02 aniso 0.613532D+02 0.909160D+01 0.101158D+02 xx 0.144832D+03 0.214619D+02 0.238796D+02 yx 0.157640D+02 0.233598D+01 0.259913D+01 yy 0.114773D+03 0.170076D+02 0.189236D+02 zx -0.169741D+01 -0.251530D+00 -0.279865D+00 zy -0.182149D+02 -0.269917D+01 -0.300324D+01 zz 0.932370D+02 0.138163D+02 0.153727D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\21-S ep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H7OBr 3'-bromoacetphenone conf 3\\0,1\C,0.006066961, 0.0255696526,0.016582333\C,-0.0248871918,0.0064229112,1.5264098535\C,1 .3125204418,-0.0317326533,2.2328318448\C,1.8886853368,-1.2594705042,2. 5553431721\C,3.1044155702,-1.2815984018,3.2236615225\C,3.7599243701,-0 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WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 59 minutes 16.9 seconds. Elapsed time: 0 days 0 hours 59 minutes 31.1 seconds. File lengths (MBytes): RWF= 200 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 14:34:04 2026.