Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/146409/Gau-2717226.inp" -scrdir="/scratch/webmo-1704971/146409/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2717228. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Aug-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- C6H5Br bromobenzene ------------------- 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 1 B5 2 A4 3 D3 0 Br 6 B6 1 A5 2 D4 0 H 5 B7 6 A6 1 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 1 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.91 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 180. D7 180. D8 180. D9 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,12) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,11) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,10) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,9) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.09 estimate D2E/DX2 ! ! R12 R(6,7) 1.91 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,12) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,12) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,11) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,10) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,9) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,9) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,11) 180.0 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(12,1,2,11) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(12,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 180.0 estimate D2E/DX2 ! ! D11 D(11,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(11,2,3,10) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 180.0 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(10,3,4,9) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(9,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(9,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 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= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 35 0 1.233653 0.000000 -2.622250 8 1 0 3.411274 0.000000 -0.545000 9 1 0 3.411274 0.000000 1.969500 10 1 0 1.233653 0.000000 3.226750 11 1 0 -0.943968 0.000000 1.969500 12 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 Br 2.897947 4.230613 4.759000 4.230613 2.897947 8 H 3.454536 3.939000 3.454536 2.184034 1.090000 9 H 3.939000 3.454536 2.184034 1.090000 2.184034 10 H 3.454536 2.184034 1.090000 2.184034 3.454536 11 H 2.184034 1.090000 2.184034 3.454536 3.939000 12 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 Br 1.910000 0.000000 8 H 2.184034 3.009485 0.000000 9 H 3.454536 5.081949 2.514500 0.000000 10 H 3.939000 5.849000 4.355242 2.514500 0.000000 11 H 3.454536 5.081949 5.029000 4.355242 2.514500 12 H 2.184034 3.009485 4.355242 5.029000 4.355242 11 12 11 H 0.000000 12 H 2.514500 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.233653 -0.790289 2 6 0 0.000000 1.233653 -2.214789 3 6 0 0.000000 0.000000 -2.927039 4 6 0 -0.000000 -1.233653 -2.214789 5 6 0 -0.000000 -1.233653 -0.790289 6 6 0 0.000000 0.000000 -0.078039 7 35 0 -0.000000 0.000000 1.831961 8 1 0 -0.000000 -2.177621 -0.245289 9 1 0 -0.000000 -2.177621 -2.759789 10 1 0 0.000000 0.000000 -4.017039 11 1 0 0.000000 2.177621 -2.759789 12 1 0 0.000000 2.177621 -0.245289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4832511 0.9575889 0.8152198 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 424.0142085684 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 245 RedAO= T EigKep= 4.28D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (A2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (A2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (B1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (B1) (A2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2805.85011482 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.82350 -62.47768 -56.29755 -56.29361 -56.29351 Alpha occ. eigenvalues -- -10.24661 -10.20226 -10.20224 -10.20059 -10.20056 Alpha occ. eigenvalues -- -10.19734 -8.69620 -6.52735 -6.51471 -6.51443 Alpha occ. eigenvalues -- -2.63771 -2.63399 -2.63384 -2.62374 -2.62372 Alpha occ. eigenvalues -- -0.87096 -0.80987 -0.75958 -0.73086 -0.62301 Alpha occ. eigenvalues -- -0.60516 -0.52606 -0.47605 -0.46808 -0.43919 Alpha occ. eigenvalues -- -0.42744 -0.38848 -0.36939 -0.36523 -0.32135 Alpha occ. eigenvalues -- -0.29759 -0.27004 -0.25106 Alpha virt. eigenvalues -- -0.03768 -0.03756 -0.01977 0.00056 0.01812 Alpha virt. eigenvalues -- 0.01881 0.04257 0.04402 0.04581 0.05424 Alpha virt. eigenvalues -- 0.07076 0.07222 0.07692 0.08378 0.09938 Alpha virt. eigenvalues -- 0.10625 0.11194 0.11923 0.12894 0.12921 Alpha virt. eigenvalues -- 0.13822 0.15134 0.15333 0.15887 0.17149 Alpha virt. eigenvalues -- 0.18123 0.18428 0.18800 0.18988 0.19946 Alpha virt. eigenvalues -- 0.21058 0.21988 0.22268 0.23585 0.23690 Alpha virt. eigenvalues -- 0.24631 0.26759 0.27893 0.28613 0.29712 Alpha virt. eigenvalues -- 0.29892 0.32829 0.34847 0.37676 0.38229 Alpha virt. eigenvalues -- 0.39305 0.41158 0.43793 0.46805 0.47427 Alpha virt. eigenvalues -- 0.49316 0.50069 0.50247 0.50366 0.52898 Alpha virt. eigenvalues -- 0.52979 0.54572 0.54708 0.56102 0.57044 Alpha virt. eigenvalues -- 0.59741 0.61168 0.62001 0.62630 0.62944 Alpha virt. eigenvalues -- 0.63326 0.63637 0.67051 0.68156 0.69533 Alpha virt. eigenvalues -- 0.73952 0.74853 0.75197 0.75308 0.77925 Alpha virt. eigenvalues -- 0.78118 0.78598 0.80561 0.81280 0.81542 Alpha virt. eigenvalues -- 0.81568 0.86624 0.88496 0.89603 0.93983 Alpha virt. eigenvalues -- 0.99445 1.03683 1.10031 1.10621 1.10869 Alpha virt. eigenvalues -- 1.17969 1.19923 1.20472 1.21654 1.26063 Alpha virt. eigenvalues -- 1.26540 1.27230 1.29266 1.29500 1.30151 Alpha virt. eigenvalues -- 1.30735 1.45300 1.47524 1.48962 1.50772 Alpha virt. eigenvalues -- 1.51643 1.51851 1.52295 1.54955 1.57232 Alpha virt. eigenvalues -- 1.64433 1.74934 1.79302 1.81754 1.82970 Alpha virt. eigenvalues -- 1.88816 1.90318 1.92596 1.95941 2.00867 Alpha virt. eigenvalues -- 2.05529 2.09027 2.14258 2.17981 2.19105 Alpha virt. eigenvalues -- 2.27145 2.29364 2.32426 2.41863 2.52875 Alpha virt. eigenvalues -- 2.60093 2.61054 2.61486 2.67520 2.72532 Alpha virt. eigenvalues -- 2.73873 2.74342 2.78398 2.79458 2.80978 Alpha virt. eigenvalues -- 2.81517 2.82066 2.88539 2.93996 3.05042 Alpha virt. eigenvalues -- 3.05381 3.09101 3.09185 3.13210 3.19374 Alpha virt. eigenvalues -- 3.20648 3.22080 3.29698 3.30022 3.30103 Alpha virt. eigenvalues -- 3.30379 3.31668 3.34913 3.38304 3.45311 Alpha virt. eigenvalues -- 3.46731 3.48466 3.52976 3.53710 3.53902 Alpha virt. eigenvalues -- 3.54627 3.54891 3.57741 3.61979 3.67499 Alpha virt. eigenvalues -- 3.71468 3.72044 3.74299 3.76200 3.80775 Alpha virt. eigenvalues -- 3.82362 3.87522 3.91612 3.92233 3.95186 Alpha virt. eigenvalues -- 4.01300 4.36283 4.43891 4.54677 4.67813 Alpha virt. eigenvalues -- 4.72530 5.11779 6.18793 6.23166 6.23678 Alpha virt. eigenvalues -- 6.39011 6.39521 6.96911 7.55853 7.67435 Alpha virt. eigenvalues -- 7.85758 23.59627 23.88846 23.89112 23.96687 Alpha virt. eigenvalues -- 23.97839 24.00768 48.09716 289.76619 289.88451 Alpha virt. eigenvalues -- 290.088141020.93285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.711749 0.268444 0.058190 -0.279438 -0.084087 0.270596 2 C 0.268444 5.137723 0.443764 0.079340 -0.279438 0.044908 3 C 0.058190 0.443764 5.002517 0.443764 0.058190 -0.242630 4 C -0.279438 0.079340 0.443764 5.137723 0.268444 0.044908 5 C -0.084087 -0.279438 0.058190 0.268444 5.711749 0.270596 6 C 0.270596 0.044908 -0.242630 0.044908 0.270596 5.223141 7 Br 0.066863 0.034449 0.009342 0.034449 0.066863 -0.064716 8 H -0.000544 -0.005943 0.025996 -0.044912 0.442678 -0.082927 9 H -0.003282 0.020246 -0.065267 0.417308 -0.054388 0.021396 10 H 0.022401 -0.062153 0.417912 -0.062153 0.022401 -0.003897 11 H -0.054388 0.417308 -0.065267 0.020246 -0.003282 0.021396 12 H 0.442678 -0.044912 0.025996 -0.005943 -0.000544 -0.082927 7 8 9 10 11 12 1 C 0.066863 -0.000544 -0.003282 0.022401 -0.054388 0.442678 2 C 0.034449 -0.005943 0.020246 -0.062153 0.417308 -0.044912 3 C 0.009342 0.025996 -0.065267 0.417912 -0.065267 0.025996 4 C 0.034449 -0.044912 0.417308 -0.062153 0.020246 -0.005943 5 C 0.066863 0.442678 -0.054388 0.022401 -0.003282 -0.000544 6 C -0.064716 -0.082927 0.021396 -0.003897 0.021396 -0.082927 7 Br 34.909370 -0.003880 -0.000305 -0.000115 -0.000305 -0.003880 8 H -0.003880 0.557871 -0.004867 -0.000327 0.000057 -0.000057 9 H -0.000305 -0.004867 0.575000 -0.004438 -0.000352 0.000057 10 H -0.000115 -0.000327 -0.004438 0.580304 -0.004438 -0.000327 11 H -0.000305 0.000057 -0.000352 -0.004438 0.575000 -0.004867 12 H -0.003880 -0.000057 0.000057 -0.000327 -0.004867 0.557871 Mulliken charges: 1 1 C -0.419182 2 C -0.053737 3 C -0.112508 4 C -0.053737 5 C -0.419182 6 C 0.580158 7 Br -0.048135 8 H 0.116855 9 H 0.098892 10 H 0.094830 11 H 0.098892 12 H 0.116855 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.302327 2 C 0.045155 3 C -0.017678 4 C 0.045155 5 C -0.302327 6 C 0.580158 7 Br -0.048135 Electronic spatial extent (au): = 1266.5666 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.7419 Tot= 1.7419 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.1260 YY= -48.5463 ZZ= -49.0876 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.2061 YY= 3.3737 ZZ= 2.8323 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 44.1728 XYY= 0.0000 XXY= -0.0000 XXZ= 26.6253 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.7768 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.9611 YYYY= -298.5405 ZZZZ= -1061.6107 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -74.1789 XXZZ= -229.1893 YYZZ= -233.3285 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.240142085684D+02 E-N=-7.538046196044D+03 KE= 2.801498690840D+03 Symmetry A1 KE= 2.007274670096D+03 Symmetry A2 KE= 4.526584259345D+01 Symmetry B1 KE= 3.374747437882D+02 Symmetry B2 KE= 4.114834343618D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016526647 -0.000000000 0.008492548 2 6 0.024739646 -0.000000000 -0.012356864 3 6 -0.000000000 0.000000000 -0.022494691 4 6 -0.024739646 -0.000000000 -0.012356864 5 6 -0.016526647 -0.000000000 0.008492548 6 6 0.000000000 0.000000000 0.036625362 7 35 -0.000000000 -0.000000000 0.000821355 8 1 -0.005101478 0.000000000 0.002443379 9 1 -0.003996507 0.000000000 -0.003531560 10 1 0.000000000 -0.000000000 -0.005047030 11 1 0.003996507 0.000000000 -0.003531560 12 1 0.005101478 0.000000000 0.002443379 ------------------------------------------------------------------- Cartesian Forces: Max 0.036625362 RMS 0.010819793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030693850 RMS 0.010144544 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17771 Eigenvalues --- 0.22000 0.22000 0.23483 0.25000 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 RFO step: Lambda=-1.30880154D-02 EMin= 1.76466778D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03612915 RMS(Int)= 0.00012002 Iteration 2 RMS(Cart)= 0.00012275 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001070 ClnCor: largest displacement from symmetrization is 1.24D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02966 0.00000 -0.06882 -0.06882 2.62310 R2 2.69191 -0.03069 0.00000 -0.07120 -0.07118 2.62073 R3 2.05980 -0.00564 0.00000 -0.01561 -0.01561 2.04419 R4 2.69191 -0.02917 0.00000 -0.06770 -0.06772 2.62420 R5 2.05980 -0.00523 0.00000 -0.01447 -0.01447 2.04533 R6 2.69191 -0.02917 0.00000 -0.06770 -0.06772 2.62420 R7 2.05980 -0.00505 0.00000 -0.01397 -0.01397 2.04583 R8 2.69191 -0.02966 0.00000 -0.06882 -0.06882 2.62310 R9 2.05980 -0.00523 0.00000 -0.01447 -0.01447 2.04533 R10 2.69191 -0.03069 0.00000 -0.07120 -0.07118 2.62073 R11 2.05980 -0.00564 0.00000 -0.01561 -0.01561 2.04419 R12 3.60938 -0.00082 0.00000 -0.00430 -0.00430 3.60507 A1 2.09440 -0.00300 0.00000 -0.01246 -0.01244 2.08195 A2 2.09440 0.00195 0.00000 0.00882 0.00881 2.10320 A3 2.09440 0.00105 0.00000 0.00364 0.00364 2.09803 A4 2.09440 0.00137 0.00000 0.00620 0.00618 2.10058 A5 2.09440 -0.00178 0.00000 -0.00941 -0.00940 2.08500 A6 2.09440 0.00041 0.00000 0.00321 0.00322 2.09761 A7 2.09440 -0.00105 0.00000 -0.00419 -0.00423 2.09017 A8 2.09440 0.00052 0.00000 0.00210 0.00211 2.09651 A9 2.09440 0.00052 0.00000 0.00210 0.00211 2.09651 A10 2.09440 0.00137 0.00000 0.00620 0.00618 2.10058 A11 2.09440 0.00041 0.00000 0.00321 0.00322 2.09761 A12 2.09440 -0.00178 0.00000 -0.00941 -0.00940 2.08500 A13 2.09440 -0.00300 0.00000 -0.01246 -0.01244 2.08195 A14 2.09440 0.00195 0.00000 0.00882 0.00881 2.10320 A15 2.09440 0.00105 0.00000 0.00364 0.00364 2.09803 A16 2.09440 0.00430 0.00000 0.01672 0.01675 2.11115 A17 2.09440 -0.00215 0.00000 -0.00836 -0.00838 2.08602 A18 2.09440 -0.00215 0.00000 -0.00836 -0.00838 2.08602 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.030694 0.000450 NO RMS Force 0.010145 0.000300 NO Maximum Displacement 0.092790 0.001800 NO RMS Displacement 0.036153 0.001200 NO Predicted change in Energy=-6.747586D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026856 0.000000 0.017906 2 6 0 0.032504 -0.000000 1.405978 3 6 0 1.233653 -0.000000 2.102852 4 6 0 2.434803 -0.000000 1.405978 5 6 0 2.440450 0.000000 0.017906 6 6 0 1.233653 -0.000000 -0.665426 7 35 0 1.233653 0.000000 -2.573148 8 1 0 3.374688 -0.000000 -0.527398 9 1 0 3.375011 -0.000000 1.942145 10 1 0 1.233653 -0.000000 3.185458 11 1 0 -0.907704 -0.000000 1.942145 12 1 0 -0.907382 -0.000000 -0.527398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388083 0.000000 3 C 2.409016 1.388666 0.000000 4 C 2.779379 2.402299 1.388666 0.000000 5 C 2.413594 2.779379 2.409016 1.388083 0.000000 6 C 1.386831 2.394467 2.768278 2.394467 1.386831 7 Br 2.858307 4.156465 4.676000 4.156465 2.858307 8 H 3.391951 3.861106 3.391496 2.149727 1.081738 9 H 3.861714 3.385237 2.147380 1.082343 2.139182 10 H 3.389653 2.146931 1.082606 2.146931 3.389653 11 H 2.139182 1.082343 2.147380 3.385237 3.861714 12 H 1.081738 2.149727 3.391496 3.861106 3.391951 6 7 8 9 10 6 C 0.000000 7 Br 1.907722 0.000000 8 H 2.145479 2.961270 0.000000 9 H 3.374142 4.997327 2.469542 0.000000 10 H 3.850884 5.758606 4.285946 2.476134 0.000000 11 H 3.374142 4.997327 4.943432 4.282715 2.476134 12 H 2.145479 2.961270 4.282070 4.943432 4.285946 11 12 11 H 0.000000 12 H 2.469542 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.206797 -0.785459 2 6 0 0.000000 1.201150 -2.173531 3 6 0 -0.000000 0.000000 -2.870405 4 6 0 -0.000000 -1.201150 -2.173531 5 6 0 -0.000000 -1.206797 -0.785459 6 6 0 -0.000000 0.000000 -0.102128 7 35 0 0.000000 -0.000000 1.805594 8 1 0 0.000000 -2.141035 -0.240156 9 1 0 0.000000 -2.141358 -2.709698 10 1 0 -0.000000 0.000000 -3.953012 11 1 0 0.000000 2.141358 -2.709698 12 1 0 0.000000 2.141035 -0.240156 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7389490 0.9893056 0.8438406 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 431.4039310438 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 245 RedAO= T EigKep= 3.43D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146409/Gau-2717228.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (B1) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B2) (B1) (A1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A2) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A1) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) 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) = -2805.85639840 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002631867 -0.000000000 -0.003073374 2 6 -0.000453462 -0.000000000 0.001559300 3 6 0.000000000 0.000000000 0.002340970 4 6 0.000453462 -0.000000000 0.001559300 5 6 0.002631867 -0.000000000 -0.003073374 6 6 0.000000000 0.000000000 0.003839594 7 35 -0.000000000 -0.000000000 -0.003801272 8 1 0.000124186 0.000000000 -0.000061688 9 1 0.000742842 0.000000000 0.000193895 10 1 0.000000000 -0.000000000 0.000384440 11 1 -0.000742842 0.000000000 0.000193895 12 1 -0.000124186 0.000000000 -0.000061688 ------------------------------------------------------------------- Cartesian Forces: Max 0.003839594 RMS 0.001434265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003801272 RMS 0.001019935 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.28D-03 DEPred=-6.75D-03 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-01 DXNew= 5.0454D-01 5.2914D-01 Trust test= 9.31D-01 RLast= 1.76D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15987 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.17743 Eigenvalues --- 0.21952 0.22000 0.23337 0.25000 0.34794 Eigenvalues --- 0.34813 0.34813 0.34813 0.34906 0.38267 Eigenvalues --- 0.38398 0.41704 0.41790 0.41790 0.46899 RFO step: Lambda=-1.00728561D-04 EMin= 1.76466778D-02 Quartic linear search produced a step of -0.06365. Iteration 1 RMS(Cart)= 0.00361001 RMS(Int)= 0.00000210 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 5.99D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62310 0.00312 0.00438 0.00151 0.00589 2.62899 R2 2.62073 0.00181 0.00453 -0.00162 0.00291 2.62364 R3 2.04419 0.00014 0.00099 -0.00090 0.00010 2.04429 R4 2.62420 0.00230 0.00431 -0.00023 0.00408 2.62828 R5 2.04533 0.00074 0.00092 0.00082 0.00174 2.04707 R6 2.62420 0.00230 0.00431 -0.00023 0.00408 2.62828 R7 2.04583 0.00038 0.00089 -0.00010 0.00079 2.04662 R8 2.62310 0.00312 0.00438 0.00151 0.00589 2.62899 R9 2.04533 0.00074 0.00092 0.00082 0.00174 2.04707 R10 2.62073 0.00181 0.00453 -0.00162 0.00291 2.62364 R11 2.04419 0.00014 0.00099 -0.00090 0.00010 2.04429 R12 3.60507 0.00380 0.00027 0.01963 0.01990 3.62497 A1 2.08195 -0.00072 0.00079 -0.00406 -0.00326 2.07869 A2 2.10320 0.00035 -0.00056 0.00221 0.00165 2.10486 A3 2.09803 0.00037 -0.00023 0.00184 0.00161 2.09964 A4 2.10058 0.00030 -0.00039 0.00193 0.00153 2.10211 A5 2.08500 -0.00035 0.00060 -0.00274 -0.00215 2.08285 A6 2.09761 0.00005 -0.00020 0.00082 0.00061 2.09822 A7 2.09017 -0.00026 0.00027 -0.00135 -0.00108 2.08909 A8 2.09651 0.00013 -0.00013 0.00067 0.00054 2.09705 A9 2.09651 0.00013 -0.00013 0.00067 0.00054 2.09705 A10 2.10058 0.00030 -0.00039 0.00193 0.00153 2.10211 A11 2.09761 0.00005 -0.00020 0.00082 0.00061 2.09822 A12 2.08500 -0.00035 0.00060 -0.00274 -0.00215 2.08285 A13 2.08195 -0.00072 0.00079 -0.00406 -0.00326 2.07869 A14 2.10320 0.00035 -0.00056 0.00221 0.00165 2.10486 A15 2.09803 0.00037 -0.00023 0.00184 0.00161 2.09964 A16 2.11115 0.00110 -0.00107 0.00561 0.00454 2.11569 A17 2.08602 -0.00055 0.00053 -0.00280 -0.00227 2.08375 A18 2.08602 -0.00055 0.00053 -0.00280 -0.00227 2.08375 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003801 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.018269 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-8.321266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023967 -0.000000 0.016784 2 6 0 0.031011 -0.000000 1.407969 3 6 0 1.233653 -0.000000 2.106575 4 6 0 2.436295 -0.000000 1.407969 5 6 0 2.443339 0.000000 0.016784 6 6 0 1.233653 0.000000 -0.664562 7 35 0 1.233653 0.000000 -2.582815 8 1 0 3.377264 -0.000000 -0.529160 9 1 0 3.377919 -0.000000 1.943509 10 1 0 1.233653 -0.000000 3.189599 11 1 0 -0.910613 -0.000000 1.943509 12 1 0 -0.909957 -0.000000 -0.529160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391203 0.000000 3 C 2.414657 1.390826 0.000000 4 C 2.784730 2.405284 1.390826 0.000000 5 C 2.419372 2.784730 2.414657 1.391203 0.000000 6 C 1.388371 2.396191 2.771137 2.396191 1.388371 7 Br 2.867273 4.168058 4.689390 4.168058 2.867273 8 H 3.397448 3.866506 3.397376 2.153576 1.081790 9 H 3.867979 3.389483 2.150458 1.083263 2.141427 10 H 3.395599 2.149547 1.083024 2.149547 3.395599 11 H 2.141427 1.083263 2.150458 3.389483 3.867979 12 H 1.081790 2.153576 3.397376 3.866506 3.397448 6 7 8 9 10 6 C 0.000000 7 Br 1.918253 0.000000 8 H 2.147883 2.968597 0.000000 9 H 3.376376 5.008542 2.472669 0.000000 10 H 3.854161 5.772414 4.292346 2.480044 0.000000 11 H 3.376376 5.008542 4.949745 4.288532 2.480044 12 H 2.147883 2.968597 4.287221 4.949745 4.292346 11 12 11 H 0.000000 12 H 2.472669 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.209686 -0.788246 2 6 0 -0.000000 1.202642 -2.179431 3 6 0 -0.000000 0.000000 -2.878037 4 6 0 -0.000000 -1.202642 -2.179431 5 6 0 -0.000000 -1.209686 -0.788246 6 6 0 -0.000000 0.000000 -0.106900 7 35 0 0.000000 0.000000 1.811353 8 1 0 0.000000 -2.143610 -0.242302 9 1 0 0.000000 -2.144266 -2.714971 10 1 0 -0.000000 0.000000 -3.961061 11 1 0 0.000000 2.144266 -2.714971 12 1 0 0.000000 2.143610 -0.242302 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7193990 0.9835236 0.8392106 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2771642403 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 245 RedAO= T EigKep= 3.52D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146409/Gau-2717228.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2805.85648818 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000371444 -0.000000000 -0.001109548 2 6 0.000200534 -0.000000000 0.000312257 3 6 -0.000000000 0.000000000 0.000035113 4 6 -0.000200534 -0.000000000 0.000312257 5 6 0.000371444 -0.000000000 -0.001109548 6 6 -0.000000000 0.000000000 0.001655851 7 35 0.000000000 -0.000000000 -0.000240401 8 1 -0.000015475 0.000000000 0.000059232 9 1 0.000125467 0.000000000 0.000005940 10 1 0.000000000 -0.000000000 0.000013674 11 1 -0.000125467 0.000000000 0.000005940 12 1 0.000015475 0.000000000 0.000059232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001655851 RMS 0.000403240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744600 RMS 0.000184751 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.98D-05 DEPred=-8.32D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-02 DXNew= 8.4853D-01 7.3593D-02 Trust test= 1.08D+00 RLast= 2.45D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.15114 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16382 Eigenvalues --- 0.21593 0.22000 0.22847 0.25000 0.34727 Eigenvalues --- 0.34813 0.34813 0.34813 0.34910 0.38099 Eigenvalues --- 0.38281 0.41382 0.41790 0.41790 0.50709 RFO step: Lambda=-6.69861836D-06 EMin= 1.76466778D-02 Quartic linear search produced a step of 0.12973. Iteration 1 RMS(Cart)= 0.00079375 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 ClnCor: largest displacement from symmetrization is 6.02D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62899 0.00034 0.00076 0.00028 0.00104 2.63003 R2 2.62364 -0.00024 0.00038 -0.00111 -0.00074 2.62290 R3 2.04429 -0.00004 0.00001 -0.00020 -0.00018 2.04410 R4 2.62828 0.00015 0.00053 -0.00008 0.00045 2.62873 R5 2.04707 0.00011 0.00023 0.00019 0.00041 2.04748 R6 2.62828 0.00015 0.00053 -0.00008 0.00045 2.62873 R7 2.04662 0.00001 0.00010 -0.00006 0.00004 2.04666 R8 2.62899 0.00034 0.00076 0.00028 0.00104 2.63003 R9 2.04707 0.00011 0.00023 0.00019 0.00041 2.04748 R10 2.62364 -0.00024 0.00038 -0.00111 -0.00074 2.62290 R11 2.04429 -0.00004 0.00001 -0.00020 -0.00018 2.04410 R12 3.62497 0.00024 0.00258 -0.00001 0.00257 3.62754 A1 2.07869 -0.00041 -0.00042 -0.00184 -0.00226 2.07642 A2 2.10486 0.00016 0.00021 0.00061 0.00083 2.10569 A3 2.09964 0.00025 0.00021 0.00123 0.00144 2.10108 A4 2.10211 -0.00000 0.00020 0.00001 0.00021 2.10232 A5 2.08285 -0.00006 -0.00028 -0.00034 -0.00062 2.08223 A6 2.09822 0.00006 0.00008 0.00033 0.00041 2.09864 A7 2.08909 0.00007 -0.00014 0.00055 0.00041 2.08950 A8 2.09705 -0.00003 0.00007 -0.00028 -0.00021 2.09684 A9 2.09705 -0.00003 0.00007 -0.00028 -0.00021 2.09684 A10 2.10211 -0.00000 0.00020 0.00001 0.00021 2.10232 A11 2.09822 0.00006 0.00008 0.00033 0.00041 2.09864 A12 2.08285 -0.00006 -0.00028 -0.00034 -0.00062 2.08223 A13 2.07869 -0.00041 -0.00042 -0.00184 -0.00226 2.07642 A14 2.10486 0.00016 0.00021 0.00061 0.00083 2.10569 A15 2.09964 0.00025 0.00021 0.00123 0.00144 2.10108 A16 2.11569 0.00074 0.00059 0.00312 0.00371 2.11939 A17 2.08375 -0.00037 -0.00029 -0.00156 -0.00185 2.08190 A18 2.08375 -0.00037 -0.00029 -0.00156 -0.00185 2.08190 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000745 0.000450 NO RMS Force 0.000185 0.000300 YES Maximum Displacement 0.003703 0.001800 NO RMS Displacement 0.000794 0.001200 YES Predicted change in Energy=-4.493705D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023045 -0.000000 0.016308 2 6 0 0.030664 -0.000000 1.408042 3 6 0 1.233653 -0.000000 2.106520 4 6 0 2.436643 -0.000000 1.408042 5 6 0 2.444261 0.000000 0.016308 6 6 0 1.233653 0.000000 -0.662603 7 35 0 1.233653 0.000000 -2.582217 8 1 0 3.377873 0.000000 -0.529977 9 1 0 3.378567 -0.000000 1.943495 10 1 0 1.233653 -0.000000 3.189566 11 1 0 -0.911261 -0.000000 1.943495 12 1 0 -0.910566 -0.000000 -0.529977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391754 0.000000 3 C 2.415482 1.391063 0.000000 4 C 2.786103 2.405979 1.391063 0.000000 5 C 2.421215 2.786103 2.415482 1.391754 0.000000 6 C 1.387981 2.394734 2.769123 2.394734 1.387981 7 Br 2.866689 4.167655 4.688736 4.167655 2.866689 8 H 3.399014 3.867780 3.398351 2.154491 1.081693 9 H 3.869570 3.390452 2.151100 1.083481 2.141722 10 H 3.396341 2.149654 1.083046 2.149654 3.396341 11 H 2.141722 1.083481 2.151100 3.390452 3.869570 12 H 1.081693 2.154491 3.398351 3.867780 3.399014 6 7 8 9 10 6 C 0.000000 7 Br 1.919614 0.000000 8 H 2.148317 2.968057 0.000000 9 H 3.375263 5.008265 2.473472 0.000000 10 H 3.852169 5.771783 4.293329 2.480594 0.000000 11 H 3.375263 5.008265 4.951235 4.289827 2.480594 12 H 2.148317 2.968057 4.288439 4.951235 4.293329 11 12 11 H 0.000000 12 H 2.473472 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.210608 -0.787431 2 6 0 0.000000 1.202989 -2.179164 3 6 0 0.000000 0.000000 -2.877642 4 6 0 -0.000000 -1.202989 -2.179164 5 6 0 -0.000000 -1.210608 -0.787431 6 6 0 0.000000 0.000000 -0.108519 7 35 0 -0.000000 0.000000 1.811095 8 1 0 -0.000000 -2.144220 -0.241145 9 1 0 -0.000000 -2.144914 -2.714617 10 1 0 0.000000 0.000000 -3.960688 11 1 0 0.000000 2.144914 -2.714617 12 1 0 0.000000 2.144220 -0.241145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7139371 0.9838336 0.8393186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2429146783 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 245 RedAO= T EigKep= 3.54D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146409/Gau-2717228.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2805.85649299 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011972 -0.000000000 -0.000104506 2 6 0.000047321 -0.000000000 0.000068570 3 6 -0.000000000 0.000000000 -0.000142297 4 6 -0.000047321 -0.000000000 0.000068570 5 6 -0.000011972 -0.000000000 -0.000104506 6 6 0.000000000 0.000000000 0.000208565 7 35 -0.000000000 -0.000000000 -0.000059423 8 1 -0.000038110 0.000000000 0.000025740 9 1 -0.000037964 0.000000000 0.000010862 10 1 0.000000000 -0.000000000 -0.000008178 11 1 0.000037964 0.000000000 0.000010862 12 1 0.000038110 0.000000000 0.000025740 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208565 RMS 0.000055454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113188 RMS 0.000033124 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.81D-06 DEPred=-4.49D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.96D-03 DXNew= 8.4853D-01 2.0892D-02 Trust test= 1.07D+00 RLast= 6.96D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.14050 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.16134 Eigenvalues --- 0.21932 0.22000 0.23024 0.25000 0.34675 Eigenvalues --- 0.34813 0.34813 0.34819 0.35024 0.38287 Eigenvalues --- 0.38638 0.40929 0.41790 0.41790 0.49126 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.13724609D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09302 -0.09302 Iteration 1 RMS(Cart)= 0.00014616 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.02D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63003 0.00000 0.00010 -0.00003 0.00007 2.63010 R2 2.62290 -0.00008 -0.00007 -0.00013 -0.00020 2.62270 R3 2.04410 -0.00005 -0.00002 -0.00013 -0.00015 2.04396 R4 2.62873 -0.00011 0.00004 -0.00031 -0.00026 2.62846 R5 2.04748 -0.00003 0.00004 -0.00010 -0.00006 2.04742 R6 2.62873 -0.00011 0.00004 -0.00031 -0.00026 2.62846 R7 2.04666 -0.00001 0.00000 -0.00002 -0.00002 2.04664 R8 2.63003 0.00000 0.00010 -0.00003 0.00007 2.63010 R9 2.04748 -0.00003 0.00004 -0.00010 -0.00006 2.04742 R10 2.62290 -0.00008 -0.00007 -0.00013 -0.00020 2.62270 R11 2.04410 -0.00005 -0.00002 -0.00013 -0.00015 2.04396 R12 3.62754 0.00006 0.00024 0.00031 0.00054 3.62809 A1 2.07642 -0.00003 -0.00021 0.00001 -0.00021 2.07622 A2 2.10569 0.00001 0.00008 -0.00000 0.00008 2.10576 A3 2.10108 0.00002 0.00013 -0.00000 0.00013 2.10121 A4 2.10232 -0.00001 0.00002 -0.00007 -0.00005 2.10227 A5 2.08223 0.00003 -0.00006 0.00025 0.00020 2.08243 A6 2.09864 -0.00002 0.00004 -0.00018 -0.00014 2.09849 A7 2.08950 0.00004 0.00004 0.00016 0.00020 2.08970 A8 2.09684 -0.00002 -0.00002 -0.00008 -0.00010 2.09674 A9 2.09684 -0.00002 -0.00002 -0.00008 -0.00010 2.09674 A10 2.10232 -0.00001 0.00002 -0.00007 -0.00005 2.10227 A11 2.09864 -0.00002 0.00004 -0.00018 -0.00014 2.09849 A12 2.08223 0.00003 -0.00006 0.00025 0.00020 2.08243 A13 2.07642 -0.00003 -0.00021 0.00001 -0.00021 2.07622 A14 2.10569 0.00001 0.00008 -0.00000 0.00008 2.10576 A15 2.10108 0.00002 0.00013 -0.00000 0.00013 2.10121 A16 2.11939 0.00004 0.00034 -0.00003 0.00031 2.11971 A17 2.08190 -0.00002 -0.00017 0.00002 -0.00016 2.08174 A18 2.08190 -0.00002 -0.00017 0.00002 -0.00016 2.08174 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.068623D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.388 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(6,7) 1.9196 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.9702 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.6469 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3829 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4539 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3032 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.2429 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7195 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1402 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.1402 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4539 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.2429 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.9702 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.6469 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3829 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4324 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2838 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023045 -0.000000 0.016308 2 6 0 0.030664 -0.000000 1.408042 3 6 0 1.233653 -0.000000 2.106520 4 6 0 2.436643 -0.000000 1.408042 5 6 0 2.444261 0.000000 0.016308 6 6 0 1.233653 0.000000 -0.662603 7 35 0 1.233653 0.000000 -2.582217 8 1 0 3.377873 0.000000 -0.529977 9 1 0 3.378567 -0.000000 1.943495 10 1 0 1.233653 -0.000000 3.189566 11 1 0 -0.911261 -0.000000 1.943495 12 1 0 -0.910566 -0.000000 -0.529977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391754 0.000000 3 C 2.415482 1.391063 0.000000 4 C 2.786103 2.405979 1.391063 0.000000 5 C 2.421215 2.786103 2.415482 1.391754 0.000000 6 C 1.387981 2.394734 2.769123 2.394734 1.387981 7 Br 2.866689 4.167655 4.688736 4.167655 2.866689 8 H 3.399014 3.867780 3.398351 2.154491 1.081693 9 H 3.869570 3.390452 2.151100 1.083481 2.141722 10 H 3.396341 2.149654 1.083046 2.149654 3.396341 11 H 2.141722 1.083481 2.151100 3.390452 3.869570 12 H 1.081693 2.154491 3.398351 3.867780 3.399014 6 7 8 9 10 6 C 0.000000 7 Br 1.919614 0.000000 8 H 2.148317 2.968057 0.000000 9 H 3.375263 5.008265 2.473472 0.000000 10 H 3.852169 5.771783 4.293329 2.480594 0.000000 11 H 3.375263 5.008265 4.951235 4.289827 2.480594 12 H 2.148317 2.968057 4.288439 4.951235 4.293329 11 12 11 H 0.000000 12 H 2.473472 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.210608 -0.787431 2 6 0 -0.000000 1.202989 -2.179164 3 6 0 -0.000000 -0.000000 -2.877642 4 6 0 -0.000000 -1.202989 -2.179164 5 6 0 -0.000000 -1.210608 -0.787431 6 6 0 -0.000000 -0.000000 -0.108519 7 35 0 0.000000 0.000000 1.811095 8 1 0 0.000000 -2.144220 -0.241145 9 1 0 0.000000 -2.144914 -2.714617 10 1 0 -0.000000 -0.000000 -3.960688 11 1 0 0.000000 2.144914 -2.714617 12 1 0 0.000000 2.144220 -0.241145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7139371 0.9838336 0.8393186 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81982 -62.47406 -56.29389 -56.29000 -56.28991 Alpha occ. eigenvalues -- -10.23823 -10.19302 -10.19300 -10.19159 -10.19154 Alpha occ. eigenvalues -- -10.18823 -8.69258 -6.52361 -6.51115 -6.51089 Alpha occ. eigenvalues -- -2.63398 -2.63033 -2.63020 -2.62023 -2.62021 Alpha occ. eigenvalues -- -0.88585 -0.81231 -0.76914 -0.73605 -0.62858 Alpha occ. eigenvalues -- -0.60985 -0.53461 -0.47770 -0.47164 -0.44400 Alpha occ. eigenvalues -- -0.42874 -0.39864 -0.37015 -0.36262 -0.32207 Alpha occ. eigenvalues -- -0.29544 -0.27499 -0.25387 Alpha virt. eigenvalues -- -0.03183 -0.03098 -0.01984 0.00108 0.01817 Alpha virt. eigenvalues -- 0.01910 0.04444 0.04529 0.04563 0.05273 Alpha virt. eigenvalues -- 0.07216 0.07222 0.07905 0.08303 0.09969 Alpha virt. eigenvalues -- 0.11156 0.11773 0.12050 0.12993 0.13089 Alpha virt. eigenvalues -- 0.13874 0.15217 0.15467 0.16211 0.17443 Alpha virt. eigenvalues -- 0.18268 0.18785 0.19142 0.19283 0.20166 Alpha virt. eigenvalues -- 0.21163 0.22318 0.22953 0.23832 0.23953 Alpha virt. eigenvalues -- 0.24973 0.26957 0.28753 0.29809 0.30881 Alpha virt. eigenvalues -- 0.31241 0.33100 0.34902 0.38070 0.38716 Alpha virt. eigenvalues -- 0.39742 0.41117 0.44364 0.47294 0.49486 Alpha virt. eigenvalues -- 0.50051 0.50228 0.50697 0.50739 0.52423 Alpha virt. eigenvalues -- 0.52947 0.54683 0.56840 0.56907 0.57093 Alpha virt. eigenvalues -- 0.59668 0.61757 0.62577 0.63236 0.63506 Alpha virt. eigenvalues -- 0.63869 0.64247 0.68611 0.68700 0.69744 Alpha virt. eigenvalues -- 0.75045 0.75465 0.75911 0.76358 0.79415 Alpha virt. eigenvalues -- 0.79541 0.79550 0.81236 0.81855 0.82348 Alpha virt. eigenvalues -- 0.83152 0.87353 0.89678 0.90016 0.95054 Alpha virt. eigenvalues -- 1.00295 1.04103 1.10761 1.11206 1.11877 Alpha virt. eigenvalues -- 1.19200 1.21342 1.22048 1.22435 1.27130 Alpha virt. eigenvalues -- 1.28575 1.28919 1.31461 1.31813 1.32628 Alpha virt. eigenvalues -- 1.33024 1.45868 1.48782 1.49029 1.50356 Alpha virt. eigenvalues -- 1.53926 1.54521 1.55104 1.57481 1.59232 Alpha virt. eigenvalues -- 1.65489 1.76601 1.79920 1.82258 1.84165 Alpha virt. eigenvalues -- 1.90032 1.90576 1.94010 1.98379 2.01430 Alpha virt. eigenvalues -- 2.07898 2.10182 2.16175 2.19753 2.20771 Alpha virt. eigenvalues -- 2.29740 2.32708 2.34040 2.45854 2.54243 Alpha virt. eigenvalues -- 2.61667 2.64396 2.66020 2.69717 2.72835 Alpha virt. eigenvalues -- 2.74599 2.75475 2.79453 2.81337 2.82528 Alpha virt. eigenvalues -- 2.82933 2.83628 2.94150 2.98387 3.03599 Alpha virt. eigenvalues -- 3.06263 3.09294 3.11144 3.11994 3.20401 Alpha virt. eigenvalues -- 3.21214 3.21491 3.27145 3.27754 3.28353 Alpha virt. eigenvalues -- 3.32354 3.33824 3.37078 3.38413 3.42568 Alpha virt. eigenvalues -- 3.43660 3.48488 3.54660 3.55575 3.56248 Alpha virt. eigenvalues -- 3.58419 3.58627 3.58668 3.63203 3.72832 Alpha virt. eigenvalues -- 3.73202 3.74608 3.78785 3.80990 3.85477 Alpha virt. eigenvalues -- 3.86900 3.90047 3.92004 3.93628 3.97408 Alpha virt. eigenvalues -- 4.03252 4.43373 4.50428 4.61491 4.75852 Alpha virt. eigenvalues -- 4.81291 5.26037 6.19188 6.23673 6.24141 Alpha virt. eigenvalues -- 6.39976 6.40003 6.97765 7.56176 7.67764 Alpha virt. eigenvalues -- 7.85708 23.58302 23.97811 23.98377 24.02792 Alpha virt. eigenvalues -- 24.04804 24.10989 48.10423 289.76985 289.88808 Alpha virt. eigenvalues -- 290.087981020.94064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.866090 0.248733 0.077243 -0.306218 -0.153281 0.226957 2 C 0.248733 5.176859 0.410189 0.090730 -0.306218 0.041908 3 C 0.077243 0.410189 5.080077 0.410189 0.077243 -0.274848 4 C -0.306218 0.090730 0.410189 5.176859 0.248733 0.041908 5 C -0.153281 -0.306218 0.077243 0.248733 5.866090 0.226957 6 C 0.226957 0.041908 -0.274848 0.041908 0.226957 5.313225 7 Br 0.075739 0.041606 0.007145 0.041606 0.075739 -0.096499 8 H -0.001355 -0.007875 0.029998 -0.052172 0.458494 -0.089078 9 H -0.004766 0.024285 -0.073231 0.427983 -0.064147 0.026532 10 H 0.025816 -0.067896 0.427288 -0.067896 0.025816 -0.006492 11 H -0.064147 0.427983 -0.073231 0.024285 -0.004766 0.026532 12 H 0.458494 -0.052172 0.029998 -0.007875 -0.001355 -0.089078 7 8 9 10 11 12 1 C 0.075739 -0.001355 -0.004766 0.025816 -0.064147 0.458494 2 C 0.041606 -0.007875 0.024285 -0.067896 0.427983 -0.052172 3 C 0.007145 0.029998 -0.073231 0.427288 -0.073231 0.029998 4 C 0.041606 -0.052172 0.427983 -0.067896 0.024285 -0.007875 5 C 0.075739 0.458494 -0.064147 0.025816 -0.004766 -0.001355 6 C -0.096499 -0.089078 0.026532 -0.006492 0.026532 -0.089078 7 Br 34.930654 -0.005008 -0.000420 -0.000153 -0.000420 -0.005008 8 H -0.005008 0.559749 -0.005658 -0.000387 0.000073 -0.000031 9 H -0.000420 -0.005658 0.584708 -0.005478 -0.000400 0.000073 10 H -0.000153 -0.000387 -0.005478 0.586844 -0.005478 -0.000387 11 H -0.000420 0.000073 -0.000400 -0.005478 0.584708 -0.005658 12 H -0.005008 -0.000031 0.000073 -0.000387 -0.005658 0.559749 Mulliken charges: 1 1 C -0.449306 2 C -0.028134 3 C -0.128062 4 C -0.028134 5 C -0.449306 6 C 0.651978 7 Br -0.064980 8 H 0.113250 9 H 0.090520 10 H 0.088404 11 H 0.090520 12 H 0.113250 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336056 2 C 0.062386 3 C -0.039658 4 C 0.062386 5 C -0.336056 6 C 0.651978 7 Br -0.064980 Electronic spatial extent (au): = 1232.9915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.8705 Tot= 1.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5790 YY= -48.5744 ZZ= -49.4608 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7076 YY= 3.2970 ZZ= 2.4106 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 43.5073 XYY= 0.0000 XXY= 0.0000 XXZ= 25.2578 XZZ= 0.0000 YZZ= -0.0000 YYZ= 11.8436 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.5304 YYYY= -288.8559 ZZZZ= -1037.8311 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.2672 XXZZ= -221.4887 YYZZ= -228.2814 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.302429146783D+02 E-N=-7.551036317122D+03 KE= 2.802032746341D+03 Symmetry A1 KE= 2.007505098759D+03 Symmetry A2 KE= 4.528688340139D+01 Symmetry B1 KE= 3.375061105886D+02 Symmetry B2 KE= 4.117346535917D+02 B after Tr= 0.000000 0.000000 -0.036221 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 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,1,B5,2,A4,3,D3,0 Br,6,B6,1,A5,2,D4,0 H,5,B7,6,A6,1,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,1,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.39175393 B2=1.3910625 B3=1.3910625 B4=1.39175393 B5=1.38798121 B6=1.91961381 B7=1.08169267 B8=1.08348126 B9=1.08304623 B10=1.08348126 B11=1.08169267 A1=120.4538834 A2=119.71950238 A3=120.4538834 A4=118.97017129 A5=119.28380589 A6=120.38294754 A7=119.30317644 A8=120.14024881 A9=119.30317644 A10=120.64688116 D1=0. D2=0. D3=0. D4=180. D5=180. D6=180. D7=180. D8=180. D9=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1\BESSELMAN\03-Au g-2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C6H5Br br omobenzene\\0,1\C,0.0230454911,0.,0.0163084244\C,0.0306638532,0.,1.408 0415058\C,1.2336531877,0.,2.1065195283\C,2.4366425222,0.,1.4080415058\ C,2.4442608843,0.,0.0163084244\C,1.2336531877,0.,-0.6626030813\Br,1.23 36531877,0.,-2.5822168876\H,3.3778726928,0.,-0.5299772407\H,3.37856691 92,0.,1.9434946534\H,1.2336531877,0.,3.1895657549\H,-0.9112605439,0.,1 .9434946534\H,-0.9105663174,0.,-0.5299772407\\Version=ES64L-G16RevC.01 \State=1-A1\HF=-2805.856493\RMSD=6.481e-09\RMSF=5.545e-05\Dipole=0.,0. ,0.7359269\Quadrupole=2.4512618,-4.2434711,1.7922093,0.,0.,0.\PG=C02V [C2(H1C1C1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 5 minutes 13.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 14.6 seconds. File lengths (MBytes): RWF= 42 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:39:39 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/146409/Gau-2717228.chk" ------------------- C6H5Br bromobenzene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0230454911,0.,0.0163084244 C,0,0.0306638532,0.,1.4080415058 C,0,1.2336531877,0.,2.1065195283 C,0,2.4366425222,0.,1.4080415058 C,0,2.4442608843,0.,0.0163084244 C,0,1.2336531877,0.,-0.6626030813 Br,0,1.2336531877,0.,-2.5822168876 H,0,3.3778726928,0.,-0.5299772407 H,0,3.3785669192,0.,1.9434946534 H,0,1.2336531877,0.,3.1895657549 H,0,-0.9112605439,0.,1.9434946534 H,0,-0.9105663174,0.,-0.5299772407 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.388 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0817 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.0835 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3911 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.083 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3918 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.0817 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.9196 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 118.9702 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.6469 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 120.3829 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4539 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 119.3032 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.2429 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.7195 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1402 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 120.1402 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.4539 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.2429 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 119.3032 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 118.9702 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 120.6469 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.3829 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4324 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 119.2838 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 119.2838 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) 180.0 calculate D2E/DX2 analytically ! ! D3 D(12,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,11) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(12,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(12,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,10) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(9,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(9,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023045 -0.000000 0.016308 2 6 0 0.030664 -0.000000 1.408042 3 6 0 1.233653 -0.000000 2.106520 4 6 0 2.436643 -0.000000 1.408042 5 6 0 2.444261 0.000000 0.016308 6 6 0 1.233653 0.000000 -0.662603 7 35 0 1.233653 0.000000 -2.582217 8 1 0 3.377873 0.000000 -0.529977 9 1 0 3.378567 -0.000000 1.943495 10 1 0 1.233653 -0.000000 3.189566 11 1 0 -0.911261 -0.000000 1.943495 12 1 0 -0.910566 -0.000000 -0.529977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391754 0.000000 3 C 2.415482 1.391063 0.000000 4 C 2.786103 2.405979 1.391063 0.000000 5 C 2.421215 2.786103 2.415482 1.391754 0.000000 6 C 1.387981 2.394734 2.769123 2.394734 1.387981 7 Br 2.866689 4.167655 4.688736 4.167655 2.866689 8 H 3.399014 3.867780 3.398351 2.154491 1.081693 9 H 3.869570 3.390452 2.151100 1.083481 2.141722 10 H 3.396341 2.149654 1.083046 2.149654 3.396341 11 H 2.141722 1.083481 2.151100 3.390452 3.869570 12 H 1.081693 2.154491 3.398351 3.867780 3.399014 6 7 8 9 10 6 C 0.000000 7 Br 1.919614 0.000000 8 H 2.148317 2.968057 0.000000 9 H 3.375263 5.008265 2.473472 0.000000 10 H 3.852169 5.771783 4.293329 2.480594 0.000000 11 H 3.375263 5.008265 4.951235 4.289827 2.480594 12 H 2.148317 2.968057 4.288439 4.951235 4.293329 11 12 11 H 0.000000 12 H 2.473472 0.000000 Stoichiometry C6H5Br Framework group C2V[C2(HCCBr),SGV(C4H4)] Deg. of freedom 11 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.210608 -0.787431 2 6 0 -0.000000 1.202989 -2.179164 3 6 0 0.000000 0.000000 -2.877642 4 6 0 -0.000000 -1.202989 -2.179164 5 6 0 -0.000000 -1.210608 -0.787431 6 6 0 0.000000 0.000000 -0.108519 7 35 0 -0.000000 0.000000 1.811095 8 1 0 0.000000 -2.144220 -0.241145 9 1 0 0.000000 -2.144914 -2.714617 10 1 0 0.000000 0.000000 -3.960688 11 1 0 0.000000 2.144914 -2.714617 12 1 0 0.000000 2.144220 -0.241145 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7139371 0.9838336 0.8393186 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 115 symmetry adapted cartesian basis functions of A1 symmetry. There are 26 symmetry adapted cartesian basis functions of A2 symmetry. There are 43 symmetry adapted cartesian basis functions of B1 symmetry. There are 77 symmetry adapted cartesian basis functions of B2 symmetry. There are 103 symmetry adapted basis functions of A1 symmetry. There are 26 symmetry adapted basis functions of A2 symmetry. There are 43 symmetry adapted basis functions of B1 symmetry. There are 73 symmetry adapted basis functions of B2 symmetry. 245 basis functions, 392 primitive gaussians, 261 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 430.2429146783 Hartrees. NAtoms= 12 NActive= 12 NUniq= 8 SFac= 2.25D+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= 245 RedAO= T EigKep= 3.54D-06 NBF= 103 26 43 73 NBsUse= 245 1.00D-06 EigRej= -1.00D+00 NBFU= 103 26 43 73 Initial guess from the checkpoint file: "/scratch/webmo-1704971/146409/Gau-2717228.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2805.85649299 A.U. after 1 cycles NFock= 1 Conv=0.29D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 245 NBasis= 245 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 245 NOA= 38 NOB= 38 NVA= 207 NVB= 207 **** Warning!!: The largest alpha MO coefficient is 0.15571650D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.91D-14 3.70D-09 XBig12= 1.46D+02 7.48D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.91D-14 3.70D-09 XBig12= 3.19D+01 1.45D+00. 27 vectors produced by pass 2 Test12= 2.91D-14 3.70D-09 XBig12= 7.36D-01 1.43D-01. 27 vectors produced by pass 3 Test12= 2.91D-14 3.70D-09 XBig12= 1.38D-02 1.44D-02. 27 vectors produced by pass 4 Test12= 2.91D-14 3.70D-09 XBig12= 7.48D-05 1.16D-03. 26 vectors produced by pass 5 Test12= 2.91D-14 3.70D-09 XBig12= 2.15D-07 6.73D-05. 18 vectors produced by pass 6 Test12= 2.91D-14 3.70D-09 XBig12= 4.13D-10 2.62D-06. 3 vectors produced by pass 7 Test12= 2.91D-14 3.70D-09 XBig12= 7.20D-13 1.22D-07. 2 vectors produced by pass 8 Test12= 2.91D-14 3.70D-09 XBig12= 1.74D-15 6.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 184 with 27 vectors. Isotropic polarizability for W= 0.000000 89.83 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 (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (B1) Virtual (A2) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (A2) (B1) (B1) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.81982 -62.47406 -56.29389 -56.29000 -56.28991 Alpha occ. eigenvalues -- -10.23823 -10.19302 -10.19300 -10.19159 -10.19154 Alpha occ. eigenvalues -- -10.18823 -8.69258 -6.52361 -6.51115 -6.51089 Alpha occ. eigenvalues -- -2.63398 -2.63033 -2.63020 -2.62023 -2.62021 Alpha occ. eigenvalues -- -0.88585 -0.81231 -0.76914 -0.73605 -0.62858 Alpha occ. eigenvalues -- -0.60985 -0.53461 -0.47770 -0.47164 -0.44400 Alpha occ. eigenvalues -- -0.42874 -0.39864 -0.37015 -0.36262 -0.32207 Alpha occ. eigenvalues -- -0.29544 -0.27499 -0.25387 Alpha virt. eigenvalues -- -0.03183 -0.03098 -0.01984 0.00108 0.01817 Alpha virt. eigenvalues -- 0.01910 0.04444 0.04529 0.04563 0.05273 Alpha virt. eigenvalues -- 0.07216 0.07222 0.07905 0.08303 0.09969 Alpha virt. eigenvalues -- 0.11156 0.11773 0.12050 0.12993 0.13089 Alpha virt. eigenvalues -- 0.13874 0.15217 0.15467 0.16211 0.17443 Alpha virt. eigenvalues -- 0.18268 0.18785 0.19142 0.19283 0.20166 Alpha virt. eigenvalues -- 0.21163 0.22318 0.22953 0.23832 0.23953 Alpha virt. eigenvalues -- 0.24973 0.26957 0.28753 0.29809 0.30881 Alpha virt. eigenvalues -- 0.31241 0.33100 0.34902 0.38070 0.38716 Alpha virt. eigenvalues -- 0.39742 0.41117 0.44364 0.47294 0.49486 Alpha virt. eigenvalues -- 0.50051 0.50228 0.50697 0.50739 0.52423 Alpha virt. eigenvalues -- 0.52947 0.54683 0.56840 0.56907 0.57093 Alpha virt. eigenvalues -- 0.59668 0.61757 0.62577 0.63236 0.63506 Alpha virt. eigenvalues -- 0.63869 0.64247 0.68611 0.68700 0.69744 Alpha virt. eigenvalues -- 0.75045 0.75465 0.75911 0.76358 0.79415 Alpha virt. eigenvalues -- 0.79541 0.79550 0.81236 0.81855 0.82348 Alpha virt. eigenvalues -- 0.83152 0.87353 0.89678 0.90016 0.95054 Alpha virt. eigenvalues -- 1.00295 1.04103 1.10761 1.11206 1.11877 Alpha virt. eigenvalues -- 1.19200 1.21342 1.22048 1.22435 1.27130 Alpha virt. eigenvalues -- 1.28575 1.28919 1.31461 1.31813 1.32628 Alpha virt. eigenvalues -- 1.33024 1.45868 1.48782 1.49029 1.50356 Alpha virt. eigenvalues -- 1.53926 1.54521 1.55104 1.57481 1.59232 Alpha virt. eigenvalues -- 1.65489 1.76601 1.79920 1.82258 1.84165 Alpha virt. eigenvalues -- 1.90032 1.90576 1.94010 1.98379 2.01430 Alpha virt. eigenvalues -- 2.07898 2.10182 2.16175 2.19753 2.20771 Alpha virt. eigenvalues -- 2.29740 2.32708 2.34040 2.45854 2.54243 Alpha virt. eigenvalues -- 2.61667 2.64396 2.66020 2.69717 2.72835 Alpha virt. eigenvalues -- 2.74599 2.75475 2.79453 2.81337 2.82528 Alpha virt. eigenvalues -- 2.82933 2.83628 2.94150 2.98387 3.03599 Alpha virt. eigenvalues -- 3.06263 3.09294 3.11144 3.11994 3.20401 Alpha virt. eigenvalues -- 3.21214 3.21491 3.27145 3.27754 3.28353 Alpha virt. eigenvalues -- 3.32354 3.33824 3.37078 3.38413 3.42568 Alpha virt. eigenvalues -- 3.43660 3.48488 3.54660 3.55575 3.56248 Alpha virt. eigenvalues -- 3.58419 3.58627 3.58668 3.63203 3.72832 Alpha virt. eigenvalues -- 3.73202 3.74608 3.78785 3.80990 3.85477 Alpha virt. eigenvalues -- 3.86900 3.90047 3.92004 3.93628 3.97408 Alpha virt. eigenvalues -- 4.03252 4.43373 4.50428 4.61491 4.75852 Alpha virt. eigenvalues -- 4.81291 5.26037 6.19188 6.23673 6.24141 Alpha virt. eigenvalues -- 6.39976 6.40003 6.97765 7.56176 7.67764 Alpha virt. eigenvalues -- 7.85708 23.58302 23.97811 23.98377 24.02792 Alpha virt. eigenvalues -- 24.04804 24.10989 48.10423 289.76985 289.88808 Alpha virt. eigenvalues -- 290.087981020.94064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.866090 0.248733 0.077243 -0.306218 -0.153281 0.226957 2 C 0.248733 5.176858 0.410189 0.090730 -0.306218 0.041908 3 C 0.077243 0.410189 5.080078 0.410189 0.077243 -0.274848 4 C -0.306218 0.090730 0.410189 5.176858 0.248733 0.041908 5 C -0.153281 -0.306218 0.077243 0.248733 5.866090 0.226957 6 C 0.226957 0.041908 -0.274848 0.041908 0.226957 5.313226 7 Br 0.075738 0.041606 0.007145 0.041606 0.075738 -0.096499 8 H -0.001355 -0.007875 0.029998 -0.052172 0.458494 -0.089078 9 H -0.004766 0.024285 -0.073231 0.427983 -0.064147 0.026532 10 H 0.025816 -0.067896 0.427288 -0.067896 0.025816 -0.006492 11 H -0.064147 0.427983 -0.073231 0.024285 -0.004766 0.026532 12 H 0.458494 -0.052172 0.029998 -0.007875 -0.001355 -0.089078 7 8 9 10 11 12 1 C 0.075738 -0.001355 -0.004766 0.025816 -0.064147 0.458494 2 C 0.041606 -0.007875 0.024285 -0.067896 0.427983 -0.052172 3 C 0.007145 0.029998 -0.073231 0.427288 -0.073231 0.029998 4 C 0.041606 -0.052172 0.427983 -0.067896 0.024285 -0.007875 5 C 0.075738 0.458494 -0.064147 0.025816 -0.004766 -0.001355 6 C -0.096499 -0.089078 0.026532 -0.006492 0.026532 -0.089078 7 Br 34.930654 -0.005008 -0.000420 -0.000153 -0.000420 -0.005008 8 H -0.005008 0.559749 -0.005658 -0.000387 0.000073 -0.000031 9 H -0.000420 -0.005658 0.584708 -0.005478 -0.000400 0.000073 10 H -0.000153 -0.000387 -0.005478 0.586844 -0.005478 -0.000387 11 H -0.000420 0.000073 -0.000400 -0.005478 0.584708 -0.005658 12 H -0.005008 -0.000031 0.000073 -0.000387 -0.005658 0.559749 Mulliken charges: 1 1 C -0.449305 2 C -0.028133 3 C -0.128063 4 C -0.028133 5 C -0.449305 6 C 0.651977 7 Br -0.064980 8 H 0.113250 9 H 0.090520 10 H 0.088404 11 H 0.090520 12 H 0.113250 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.336056 2 C 0.062386 3 C -0.039659 4 C 0.062386 5 C -0.336056 6 C 0.651977 7 Br -0.064980 APT charges: 1 1 C -0.148387 2 C 0.006513 3 C -0.059025 4 C 0.006513 5 C -0.148387 6 C 0.372410 7 Br -0.254998 8 H 0.062703 9 H 0.030588 10 H 0.038777 11 H 0.030588 12 H 0.062703 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085683 2 C 0.037101 3 C -0.020248 4 C 0.037101 5 C -0.085683 6 C 0.372410 7 Br -0.254998 Electronic spatial extent (au): = 1232.9915 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -1.8705 Tot= 1.8705 Quadrupole moment (field-independent basis, Debye-Ang): XX= -57.5790 YY= -48.5744 ZZ= -49.4608 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7076 YY= 3.2970 ZZ= 2.4106 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 43.5074 XYY= 0.0000 XXY= -0.0000 XXZ= 25.2578 XZZ= 0.0000 YZZ= 0.0000 YYZ= 11.8436 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.5304 YYYY= -288.8560 ZZZZ= -1037.8314 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -71.2672 XXZZ= -221.4887 YYZZ= -228.2814 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 4.302429146783D+02 E-N=-7.551036315353D+03 KE= 2.802032744919D+03 Symmetry A1 KE= 2.007505098498D+03 Symmetry A2 KE= 4.528688301715D+01 Symmetry B1 KE= 3.375061107065D+02 Symmetry B2 KE= 4.117346526969D+02 Exact polarizability: 55.240 0.000 90.355 0.000 0.000 123.893 Approx polarizability: 87.029 0.000 154.091 0.000 -0.000 189.069 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0132 -0.0104 -0.0078 0.6986 3.7251 6.8952 Low frequencies --- 167.5964 249.5426 314.1558 Diagonal vibrational polarizability: 5.4391486 0.2834408 4.0281842 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 B1 B2 A1 Frequencies -- 167.5964 249.5426 314.1558 Red. masses -- 4.8368 5.0681 11.0580 Frc consts -- 0.0800 0.1859 0.6430 IR Inten -- 0.4152 0.0086 2.3948 Atom AN X Y Z X Y Z X Y Z 1 6 0.27 0.00 -0.00 -0.00 0.22 -0.15 0.00 -0.05 -0.25 2 6 -0.04 -0.00 -0.00 -0.00 -0.01 -0.17 -0.00 -0.04 -0.29 3 6 -0.28 -0.00 -0.00 0.00 -0.11 -0.00 -0.00 0.00 -0.36 4 6 -0.04 0.00 0.00 0.00 -0.01 0.17 0.00 0.04 -0.29 5 6 0.27 0.00 0.00 -0.00 0.22 0.15 -0.00 0.05 -0.25 6 6 0.30 0.00 -0.00 -0.00 0.30 -0.00 -0.00 -0.00 -0.10 7 35 -0.07 -0.00 0.00 0.00 -0.09 0.00 0.00 0.00 0.26 8 1 0.36 0.00 0.00 -0.00 0.32 0.30 0.00 -0.01 -0.35 9 1 -0.15 -0.00 0.00 0.00 -0.10 0.32 0.00 0.01 -0.23 10 1 -0.61 -0.00 -0.00 0.00 -0.27 -0.00 0.00 0.00 -0.36 11 1 -0.15 -0.00 -0.00 -0.00 -0.10 -0.32 0.00 -0.01 -0.23 12 1 0.36 0.00 -0.00 0.00 0.32 -0.30 0.00 0.01 -0.35 4 5 6 A2 B1 B2 Frequencies -- 415.4333 471.1454 629.3123 Red. masses -- 2.8810 3.2604 6.4477 Frc consts -- 0.2929 0.4264 1.5045 IR Inten -- 0.0000 8.4984 0.2399 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 0.00 -0.00 -0.05 -0.00 0.00 -0.00 0.21 0.24 2 6 0.21 -0.00 -0.00 -0.14 -0.00 -0.00 0.00 -0.24 0.26 3 6 -0.00 -0.00 -0.00 0.21 0.00 -0.00 -0.00 -0.15 -0.00 4 6 -0.21 0.00 0.00 -0.14 -0.00 -0.00 0.00 -0.24 -0.26 5 6 0.21 0.00 0.00 -0.05 0.00 -0.00 -0.00 0.21 -0.24 6 6 -0.00 0.00 0.00 0.34 0.00 -0.00 -0.00 0.15 0.00 7 35 0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 8 1 0.46 -0.00 0.00 -0.37 0.00 -0.00 -0.00 0.29 -0.09 9 1 -0.45 0.00 0.00 -0.44 0.00 -0.00 0.00 -0.32 -0.11 10 1 -0.00 -0.00 -0.00 0.37 -0.00 -0.00 -0.00 0.28 -0.00 11 1 0.45 0.00 -0.00 -0.44 -0.00 0.00 0.00 -0.32 0.11 12 1 -0.46 -0.00 -0.00 -0.37 -0.00 -0.00 -0.00 0.29 0.09 7 8 9 A1 B1 B1 Frequencies -- 683.5035 696.9405 750.0659 Red. masses -- 6.8014 2.4113 1.4330 Frc consts -- 1.8721 0.6901 0.4750 IR Inten -- 21.2977 19.6539 59.7379 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.26 0.07 -0.12 0.00 -0.00 -0.08 -0.00 0.00 2 6 0.00 -0.26 0.05 0.18 0.00 -0.00 -0.02 -0.00 0.00 3 6 -0.00 0.00 -0.32 -0.13 0.00 0.00 -0.10 -0.00 -0.00 4 6 0.00 0.26 0.05 0.18 -0.00 0.00 -0.02 0.00 0.00 5 6 -0.00 0.26 0.07 -0.12 -0.00 0.00 -0.08 0.00 0.00 6 6 0.00 -0.00 0.36 0.15 -0.00 -0.00 0.13 -0.00 0.00 7 35 0.00 0.00 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 0.10 -0.19 -0.52 0.00 0.00 0.20 -0.00 -0.00 9 1 -0.00 0.08 0.37 0.00 0.00 -0.00 0.55 -0.00 0.00 10 1 -0.00 0.00 -0.32 -0.57 0.00 0.00 0.53 -0.00 -0.00 11 1 -0.00 -0.08 0.37 0.00 0.00 -0.00 0.55 0.00 -0.00 12 1 -0.00 -0.10 -0.19 -0.52 -0.00 0.00 0.20 0.00 0.00 10 11 12 A2 B1 A2 Frequencies -- 844.0820 921.4879 977.2786 Red. masses -- 1.2477 1.3683 1.3723 Frc consts -- 0.5238 0.6846 0.7722 IR Inten -- 0.0000 1.9494 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.00 0.10 -0.00 -0.00 -0.09 -0.00 -0.00 2 6 0.07 -0.00 -0.00 -0.01 -0.00 0.00 0.10 0.00 0.00 3 6 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 -0.00 4 6 -0.07 0.00 0.00 -0.01 0.00 -0.00 -0.10 -0.00 0.00 5 6 -0.08 -0.00 -0.00 0.10 0.00 0.00 0.09 -0.00 0.00 6 6 0.00 0.00 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 7 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 1 0.52 -0.00 -0.00 -0.56 0.00 0.00 -0.46 0.00 0.00 9 1 0.47 -0.00 0.00 0.06 0.00 -0.00 0.52 -0.00 0.00 10 1 0.00 0.00 0.00 0.57 -0.00 0.00 0.00 0.00 -0.00 11 1 -0.47 -0.00 0.00 0.06 0.00 0.00 -0.52 -0.00 0.00 12 1 -0.52 -0.00 -0.00 -0.56 -0.00 0.00 0.46 0.00 0.00 13 14 15 B1 A1 A1 Frequencies -- 995.0877 1018.9975 1038.5727 Red. masses -- 1.2913 6.1725 4.0071 Frc consts -- 0.7533 3.7762 2.5466 IR Inten -- 0.1069 5.7775 28.7217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.00 -0.32 -0.20 0.00 -0.05 0.05 2 6 0.08 -0.00 0.00 0.00 0.05 -0.04 0.00 0.30 -0.10 3 6 -0.10 -0.00 0.00 0.00 -0.00 0.42 -0.00 -0.00 -0.13 4 6 0.08 0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.30 -0.10 5 6 -0.03 0.00 -0.00 0.00 0.32 -0.20 -0.00 0.05 0.05 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.10 -0.00 -0.00 0.22 7 35 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.01 8 1 0.25 -0.00 -0.00 0.00 0.29 -0.27 0.00 0.18 0.29 9 1 -0.51 0.00 -0.00 0.00 0.01 -0.12 -0.00 -0.46 0.15 10 1 0.58 -0.00 0.00 -0.00 -0.00 0.43 0.00 -0.00 -0.15 11 1 -0.51 -0.00 0.00 0.00 -0.01 -0.12 -0.00 0.46 0.15 12 1 0.25 0.00 -0.00 0.00 -0.29 -0.27 -0.00 -0.18 0.29 16 17 18 A1 B2 B2 Frequencies -- 1083.8864 1096.0363 1183.5062 Red. masses -- 2.2538 1.6086 1.1392 Frc consts -- 1.5601 1.1386 0.9402 IR Inten -- 22.0126 4.4076 0.0196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.00 0.00 -0.05 -0.11 -0.00 -0.01 0.01 2 6 0.00 -0.00 -0.07 -0.00 -0.06 0.06 0.00 -0.03 -0.05 3 6 -0.00 -0.00 0.06 -0.00 0.09 0.00 -0.00 0.07 0.00 4 6 -0.00 0.00 -0.07 0.00 -0.06 -0.06 0.00 -0.03 0.05 5 6 0.00 -0.11 -0.00 -0.00 -0.05 0.11 0.00 -0.01 -0.01 6 6 -0.00 -0.00 0.27 0.00 0.05 0.00 -0.00 0.01 -0.00 7 35 0.00 0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 1 -0.00 -0.33 -0.35 0.00 0.15 0.46 -0.00 -0.10 -0.15 9 1 0.00 0.19 -0.41 -0.00 0.05 -0.28 -0.00 -0.24 0.42 10 1 -0.00 -0.00 0.07 0.00 0.56 0.00 0.00 0.68 0.00 11 1 -0.00 -0.19 -0.41 0.00 0.05 0.28 -0.00 -0.24 -0.42 12 1 -0.00 0.33 -0.35 -0.00 0.15 -0.46 0.00 -0.10 0.15 19 20 21 A1 B2 B2 Frequencies -- 1201.8170 1311.6539 1347.3381 Red. masses -- 1.1456 4.6877 1.4290 Frc consts -- 0.9749 4.7517 1.5284 IR Inten -- 0.0760 0.1319 1.3567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 0.05 -0.00 -0.13 0.16 0.00 -0.03 0.10 2 6 0.00 -0.03 -0.05 0.00 -0.13 -0.18 0.00 0.01 -0.03 3 6 0.00 0.00 -0.00 -0.00 0.18 0.00 -0.00 0.09 0.00 4 6 -0.00 0.03 -0.05 -0.00 -0.13 0.18 0.00 0.01 0.03 5 6 -0.00 0.03 0.05 0.00 -0.13 -0.16 -0.00 -0.03 -0.10 6 6 0.00 0.00 0.00 0.00 0.35 0.00 0.00 -0.07 0.00 7 35 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 8 1 0.00 0.25 0.43 -0.00 -0.15 -0.18 0.00 0.33 0.50 9 1 0.00 0.25 -0.43 0.00 0.22 -0.45 -0.00 -0.12 0.26 10 1 -0.00 0.00 -0.00 -0.00 -0.23 -0.00 -0.00 -0.29 -0.00 11 1 -0.00 -0.25 -0.43 0.00 0.22 0.45 0.00 -0.12 -0.26 12 1 0.00 -0.25 0.43 0.00 -0.15 0.18 -0.00 0.33 -0.50 22 23 24 B2 A1 A1 Frequencies -- 1477.7969 1511.4576 1615.2781 Red. masses -- 2.0661 2.0391 5.1876 Frc consts -- 2.6585 2.7447 7.9746 IR Inten -- 6.9680 38.4417 27.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.08 -0.00 0.11 -0.10 0.00 0.06 -0.26 2 6 0.00 0.00 -0.14 -0.00 -0.10 -0.07 0.00 0.09 0.30 3 6 0.00 -0.13 -0.00 0.00 -0.00 0.08 -0.00 -0.00 -0.16 4 6 -0.00 0.00 0.14 -0.00 0.10 -0.07 -0.00 -0.09 0.30 5 6 -0.00 0.06 -0.08 0.00 -0.11 -0.10 -0.00 -0.06 -0.26 6 6 -0.00 -0.14 -0.00 -0.00 -0.00 0.12 -0.00 -0.00 0.13 7 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 8 1 0.00 0.18 0.09 -0.00 0.20 0.45 0.00 0.23 0.22 9 1 0.00 0.29 -0.33 0.00 -0.17 0.42 0.00 0.28 -0.34 10 1 0.00 0.67 -0.00 0.00 -0.00 0.10 -0.00 -0.00 -0.18 11 1 -0.00 0.29 0.33 0.00 0.17 0.42 -0.00 -0.28 -0.34 12 1 -0.00 0.18 -0.09 0.00 -0.20 0.45 -0.00 -0.23 0.22 25 26 27 B2 A1 B2 Frequencies -- 1620.9044 3166.2278 3174.5973 Red. masses -- 5.6398 1.0859 1.0894 Frc consts -- 8.7302 6.4139 6.4686 IR Inten -- 2.0675 0.0834 8.9507 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.20 -0.10 0.00 0.01 0.00 0.00 0.02 0.01 2 6 0.00 -0.21 -0.07 0.00 -0.04 0.02 0.00 -0.05 0.03 3 6 -0.00 0.37 0.00 0.00 -0.00 -0.05 0.00 0.00 0.00 4 6 0.00 -0.21 0.07 0.00 0.04 0.02 -0.00 -0.05 -0.03 5 6 0.00 0.20 0.10 0.00 -0.01 0.00 -0.00 0.02 -0.01 6 6 0.00 -0.29 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 7 35 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 8 1 0.00 -0.02 -0.30 0.00 0.12 -0.07 -0.00 -0.18 0.10 9 1 0.00 -0.04 -0.26 -0.00 -0.48 -0.27 0.00 0.59 0.33 10 1 -0.00 -0.51 0.00 -0.00 0.00 0.59 0.00 -0.00 -0.00 11 1 -0.00 -0.04 0.26 -0.00 0.48 -0.27 -0.00 0.59 -0.33 12 1 0.00 -0.02 0.30 0.00 -0.12 -0.07 0.00 -0.18 -0.10 28 29 30 A1 B2 A1 Frequencies -- 3187.6374 3198.6224 3200.6490 Red. masses -- 1.0938 1.0932 1.0954 Frc consts -- 6.5480 6.5899 6.6114 IR Inten -- 12.1847 4.2568 1.5290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 -0.05 -0.03 -0.00 0.05 0.03 2 6 -0.00 0.03 -0.01 0.00 -0.02 0.01 -0.00 0.02 -0.01 3 6 -0.00 0.00 -0.07 0.00 0.00 -0.00 -0.00 -0.00 -0.02 4 6 -0.00 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 5 6 -0.00 0.02 -0.01 -0.00 -0.05 0.03 -0.00 -0.05 0.03 6 6 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 7 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.00 -0.25 0.14 0.00 0.58 -0.34 0.00 0.54 -0.32 9 1 0.00 0.30 0.16 0.00 0.17 0.10 0.00 0.24 0.14 10 1 -0.00 -0.00 0.78 -0.00 -0.00 0.00 -0.00 -0.00 0.22 11 1 0.00 -0.30 0.16 -0.00 0.17 -0.10 0.00 -0.24 0.14 12 1 -0.00 0.25 0.14 -0.00 0.58 0.34 0.00 -0.54 -0.32 ------------------- - 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 35 and mass 78.91834 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 155.95746 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 315.848981 1834.396716 2150.245697 X 0.000000 -0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.27423 0.04722 0.04028 Rotational constants (GHZ): 5.71394 0.98383 0.83932 Zero-point vibrational energy 236565.2 (Joules/Mol) 56.54044 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 241.13 359.04 452.00 597.72 677.87 (Kelvin) 905.44 983.41 1002.74 1079.18 1214.45 1325.82 1406.09 1431.71 1466.11 1494.27 1559.47 1576.95 1702.80 1729.15 1887.18 1938.52 2126.22 2174.65 2324.02 2332.12 4555.50 4567.54 4586.30 4602.10 4605.02 Zero-point correction= 0.090103 (Hartree/Particle) Thermal correction to Energy= 0.095834 Thermal correction to Enthalpy= 0.096778 Thermal correction to Gibbs Free Energy= 0.059854 Sum of electronic and zero-point Energies= -2805.766390 Sum of electronic and thermal Energies= -2805.760659 Sum of electronic and thermal Enthalpies= -2805.759715 Sum of electronic and thermal Free Energies= -2805.796639 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 60.137 21.457 77.715 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.043 Rotational 0.889 2.981 27.235 Vibrational 58.359 15.495 9.437 Vibration 1 0.624 1.882 2.462 Vibration 2 0.662 1.764 1.734 Vibration 3 0.702 1.647 1.340 Vibration 4 0.779 1.437 0.908 Vibration 5 0.828 1.314 0.734 Q Log10(Q) Ln(Q) Total Bot 0.294651D-27 -27.530692 -63.391760 Total V=0 0.819858D+14 13.913738 32.037567 Vib (Bot) 0.192663D-40 -40.715201 -93.750214 Vib (Bot) 1 0.120338D+01 0.080404 0.185137 Vib (Bot) 2 0.782286D+00 -0.106634 -0.245534 Vib (Bot) 3 0.600448D+00 -0.221524 -0.510079 Vib (Bot) 4 0.424136D+00 -0.372495 -0.857702 Vib (Bot) 5 0.357663D+00 -0.446526 -1.028165 Vib (V=0) 0.536080D+01 0.729229 1.679113 Vib (V=0) 1 0.180312D+01 0.256026 0.589521 Vib (V=0) 2 0.142842D+01 0.154857 0.356572 Vib (V=0) 3 0.128137D+01 0.107674 0.247929 Vib (V=0) 4 0.115566D+01 0.062830 0.144672 Vib (V=0) 5 0.111475D+01 0.047179 0.108634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.765532D+08 7.883963 18.153496 Rotational 0.199777D+06 5.300546 12.204958 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011955 -0.000000000 -0.000104402 2 6 0.000047308 -0.000000000 0.000068474 3 6 -0.000000000 0.000000000 -0.000142425 4 6 -0.000047308 -0.000000000 0.000068474 5 6 -0.000011955 -0.000000000 -0.000104402 6 6 0.000000000 -0.000000000 0.000208705 7 35 -0.000000000 -0.000000000 -0.000059505 8 1 -0.000038146 0.000000000 0.000025753 9 1 -0.000037999 0.000000000 0.000010847 10 1 0.000000000 -0.000000000 -0.000008119 11 1 0.000037999 0.000000000 0.000010847 12 1 0.000038146 0.000000000 0.000025753 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208705 RMS 0.000055465 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113223 RMS 0.000033139 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01635 0.01681 0.01790 0.02242 0.02371 Eigenvalues --- 0.02629 0.02734 0.02891 0.02988 0.10844 Eigenvalues --- 0.11341 0.11653 0.12333 0.12580 0.14498 Eigenvalues --- 0.17495 0.19234 0.19588 0.23204 0.27885 Eigenvalues --- 0.35448 0.35527 0.35799 0.36009 0.36168 Eigenvalues --- 0.41026 0.41170 0.45896 0.46100 0.50639 Angle between quadratic step and forces= 32.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016544 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.46D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63003 0.00000 0.00000 0.00005 0.00005 2.63009 R2 2.62290 -0.00008 0.00000 -0.00020 -0.00020 2.62271 R3 2.04410 -0.00005 0.00000 -0.00014 -0.00014 2.04396 R4 2.62873 -0.00011 0.00000 -0.00024 -0.00024 2.62849 R5 2.04748 -0.00003 0.00000 -0.00008 -0.00008 2.04740 R6 2.62873 -0.00011 0.00000 -0.00024 -0.00024 2.62849 R7 2.04666 -0.00001 0.00000 -0.00000 -0.00000 2.04666 R8 2.63003 0.00000 0.00000 0.00005 0.00005 2.63009 R9 2.04748 -0.00003 0.00000 -0.00008 -0.00008 2.04740 R10 2.62290 -0.00008 0.00000 -0.00020 -0.00020 2.62271 R11 2.04410 -0.00005 0.00000 -0.00014 -0.00014 2.04396 R12 3.62754 0.00006 0.00000 0.00049 0.00049 3.62804 A1 2.07642 -0.00003 0.00000 -0.00021 -0.00021 2.07622 A2 2.10569 0.00001 0.00000 0.00008 0.00008 2.10577 A3 2.10108 0.00002 0.00000 0.00012 0.00012 2.10120 A4 2.10232 -0.00001 0.00000 -0.00010 -0.00010 2.10222 A5 2.08223 0.00004 0.00000 0.00028 0.00028 2.08251 A6 2.09864 -0.00002 0.00000 -0.00018 -0.00018 2.09845 A7 2.08950 0.00004 0.00000 0.00026 0.00026 2.08976 A8 2.09684 -0.00002 0.00000 -0.00013 -0.00013 2.09671 A9 2.09684 -0.00002 0.00000 -0.00013 -0.00013 2.09671 A10 2.10232 -0.00001 0.00000 -0.00010 -0.00010 2.10222 A11 2.09864 -0.00002 0.00000 -0.00018 -0.00018 2.09845 A12 2.08223 0.00004 0.00000 0.00028 0.00028 2.08251 A13 2.07642 -0.00003 0.00000 -0.00021 -0.00021 2.07622 A14 2.10569 0.00001 0.00000 0.00008 0.00008 2.10577 A15 2.10108 0.00002 0.00000 0.00012 0.00012 2.10120 A16 2.11939 0.00004 0.00000 0.00035 0.00035 2.11974 A17 2.08190 -0.00002 0.00000 -0.00017 -0.00017 2.08172 A18 2.08190 -0.00002 0.00000 -0.00017 -0.00017 2.08172 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000487 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.099188D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3918 -DE/DX = 0.0 ! ! R2 R(1,6) 1.388 -DE/DX = -0.0001 ! ! R3 R(1,12) 1.0817 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.0835 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3911 -DE/DX = -0.0001 ! ! R7 R(3,10) 1.083 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3918 -DE/DX = 0.0 ! ! R9 R(4,9) 1.0835 -DE/DX = 0.0 ! ! R10 R(5,6) 1.388 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.0817 -DE/DX = 0.0 ! ! R12 R(6,7) 1.9196 -DE/DX = 0.0001 ! ! A1 A(2,1,6) 118.9702 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.6469 -DE/DX = 0.0 ! ! A3 A(6,1,12) 120.3829 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4539 -DE/DX = 0.0 ! ! A5 A(1,2,11) 119.3032 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.2429 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.7195 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1402 -DE/DX = 0.0 ! ! A9 A(4,3,10) 120.1402 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.4539 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.2429 -DE/DX = 0.0 ! ! A12 A(5,4,9) 119.3032 -DE/DX = 0.0 ! ! A13 A(4,5,6) 118.9702 -DE/DX = 0.0 ! ! A14 A(4,5,8) 120.6469 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.3829 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4324 -DE/DX = 0.0 ! ! A17 A(1,6,7) 119.2838 -DE/DX = 0.0 ! ! A18 A(5,6,7) 119.2838 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) 180.0 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(12,1,2,11) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(12,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(12,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 180.0 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(11,2,3,10) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 180.0 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(10,3,4,9) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(9,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(9,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -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 0.735927D+00 0.187054D+01 0.623945D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.735927D+00 0.187054D+01 0.623945D+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 0.898291D+02 0.133113D+02 0.148108D+02 aniso 0.594601D+02 0.881108D+01 0.980365D+01 xx 0.903548D+02 0.133892D+02 0.148975D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.552400D+02 0.818572D+01 0.910784D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.123893D+03 0.183590D+02 0.204271D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.04354967 -0.00000000 0.03081846 6 0.05794628 -0.00000000 2.66081282 6 2.33126666 0.00000000 3.98074498 6 4.60458703 0.00000000 2.66081282 6 4.61898365 0.00000000 0.03081846 6 2.33126666 -0.00000000 -1.25213835 35 2.33126666 -0.00000000 -4.87968271 1 6.38325427 0.00000000 -1.00151184 1 6.38456617 0.00000000 3.67267262 1 2.33126666 0.00000000 6.02740573 1 -1.72203286 -0.00000000 3.67267262 1 -1.72072096 -0.00000000 -1.00151184 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.735927D+00 0.187054D+01 0.623945D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.735927D+00 0.187054D+01 0.623945D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.898291D+02 0.133113D+02 0.148108D+02 aniso 0.594601D+02 0.881108D+01 0.980365D+01 xx 0.903548D+02 0.133892D+02 0.148975D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.552400D+02 0.818572D+01 0.910784D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.123893D+03 0.183590D+02 0.204271D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1\BESSELMAN\03-Au g-2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C6H5Br bromobenzene\\0,1\C,0.0230454911,0.,0.0163084244 \C,0.0306638532,0.,1.4080415058\C,1.2336531877,0.,2.1065195283\C,2.436 6425222,0.,1.4080415058\C,2.4442608843,0.,0.0163084244\C,1.2336531877, 0.,-0.6626030813\Br,1.2336531877,0.,-2.5822168876\H,3.3778726928,0.,-0 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EVOLUTION IN THE BEGINNING GOD MADE MAN. HE WORKED THE DIRT WITH HIS HANDS. THEN GOD DECIDED TO GIVE MAN SCIENCE, MAN SHOULD BE USEFUL (LIKE AN APPLIANCE.) BUT SOON MAN'S KNOWLEDGE GREW TOO GREAT, TO THE HEADING SCIENCE HE COULDN'T RELATE SO GOD SAID "LETS HAVE DIFFERENT FIELDS, WE'LL DIVIDE THEM UP, SEE WHAT IT YIELDS." ENTER PHYSICS, CHEMISTRY, BIO THEY SPRANG UP AROUND THE NILE. BUT CHEMISTRY SURPASSED THE REST FAR AND AWAY IT WAS THE BEST. EXPERIMENT WAS GOD'S DECREE EXPERIMENT DID CHEMISTS WITH LOTS OF GLEE BUT SOON THEIR TESTS BEGAN TO BOG, THEY FOUND THEMSELVES DEEP IN A FOG. "GIVE US SOME HELP" THEY CRIED TO GOD. GOD LOOKED AROUND, THEN GAVE THE NOD. ENTER EINSTEIN, HEISENBERG, BOHR, REACTION PATHS WERE CLEAR ONCE MORE. WITH THEORISTS GOD SEND DIRECTION AND THEN HE STOPPED, HE'D MADE PERFECTION. -- THOMAS A. HOLME, 1981 Job cpu time: 0 days 0 hours 10 minutes 48.0 seconds. Elapsed time: 0 days 0 hours 10 minutes 50.2 seconds. File lengths (MBytes): RWF= 66 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat Aug 3 21:50:30 2024.