Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261945/Gau-336954.inp" -scrdir="/scratch/webmo-1704971/261945/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 336955. 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 13-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- 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 H 6 B6 1 A5 2 D4 0 Br 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 1.09 B7 1.91 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) 1.91 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 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 1 0 1.233653 0.000000 -1.802250 8 35 0 4.121415 0.000000 -0.955000 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 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 Br 4.230613 4.759000 4.230613 2.897947 1.910000 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 H 1.090000 0.000000 8 Br 2.897947 3.009485 0.000000 9 H 3.454536 4.355242 3.009485 0.000000 10 H 3.939000 5.029000 5.081949 2.514500 0.000000 11 H 3.454536 4.355242 5.849000 4.355242 2.514500 12 H 2.184034 2.514500 5.081949 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 -2.214789 2 6 0 -0.000000 0.000000 -2.927039 3 6 0 -0.000000 -1.233653 -2.214789 4 6 0 0.000000 -1.233653 -0.790289 5 6 0 -0.000000 0.000000 -0.078039 6 6 0 0.000000 1.233653 -0.790289 7 1 0 0.000000 2.177621 -0.245289 8 35 0 0.000000 0.000000 1.831961 9 1 0 -0.000000 -2.177621 -0.245289 10 1 0 0.000000 -2.177621 -2.759789 11 1 0 -0.000000 0.000000 -4.017039 12 1 0 0.000000 2.177621 -2.759789 --------------------------------------------------------------------- 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. Keep R1 ints in memory in symmetry-blocked form, NReq=572141289. Requested convergence on RMS density matrix=1.00D-08 within 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 5.137723 0.443764 0.079340 -0.279438 0.044908 0.268444 2 C 0.443764 5.002517 0.443764 0.058190 -0.242630 0.058190 3 C 0.079340 0.443764 5.137723 0.268444 0.044908 -0.279438 4 C -0.279438 0.058190 0.268444 5.711749 0.270596 -0.084087 5 C 0.044908 -0.242630 0.044908 0.270596 5.223141 0.270596 6 C 0.268444 0.058190 -0.279438 -0.084087 0.270596 5.711749 7 H -0.044912 0.025996 -0.005943 -0.000544 -0.082927 0.442678 8 Br 0.034449 0.009342 0.034449 0.066863 -0.064716 0.066863 9 H -0.005943 0.025996 -0.044912 0.442678 -0.082927 -0.000544 10 H 0.020246 -0.065267 0.417308 -0.054388 0.021396 -0.003282 11 H -0.062153 0.417912 -0.062153 0.022401 -0.003897 0.022401 12 H 0.417308 -0.065267 0.020246 -0.003282 0.021396 -0.054388 7 8 9 10 11 12 1 C -0.044912 0.034449 -0.005943 0.020246 -0.062153 0.417308 2 C 0.025996 0.009342 0.025996 -0.065267 0.417912 -0.065267 3 C -0.005943 0.034449 -0.044912 0.417308 -0.062153 0.020246 4 C -0.000544 0.066863 0.442678 -0.054388 0.022401 -0.003282 5 C -0.082927 -0.064716 -0.082927 0.021396 -0.003897 0.021396 6 C 0.442678 0.066863 -0.000544 -0.003282 0.022401 -0.054388 7 H 0.557871 -0.003880 -0.000057 0.000057 -0.000327 -0.004867 8 Br -0.003880 34.909370 -0.003880 -0.000305 -0.000115 -0.000305 9 H -0.000057 -0.003880 0.557871 -0.004867 -0.000327 0.000057 10 H 0.000057 -0.000305 -0.004867 0.575000 -0.004438 -0.000352 11 H -0.000327 -0.000115 -0.000327 -0.004438 0.580304 -0.004438 12 H -0.004867 -0.000305 0.000057 -0.000352 -0.004438 0.575000 Mulliken charges: 1 1 C -0.053737 2 C -0.112508 3 C -0.053737 4 C -0.419182 5 C 0.580158 6 C -0.419182 7 H 0.116855 8 Br -0.048135 9 H 0.116855 10 H 0.098892 11 H 0.094830 12 H 0.098892 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045155 2 C -0.017678 3 C 0.045155 4 C -0.302327 5 C 0.580158 6 C -0.302327 8 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= 4.526584259346D+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 0.023071181 -0.000000000 0.015246730 2 6 0.019480974 0.000000000 -0.011247345 3 6 -0.001668465 -0.000000000 -0.027603594 4 6 -0.015618086 0.000000000 -0.010066222 5 6 -0.031718494 -0.000000000 0.018312681 6 6 0.000908562 0.000000000 0.018558770 7 1 0.000434711 -0.000000000 0.005639699 8 35 -0.000711315 0.000000000 0.000410678 9 1 -0.004666767 -0.000000000 -0.003196320 10 1 0.001060168 0.000000000 -0.005226857 11 1 0.004370856 -0.000000000 -0.002523515 12 1 0.005056674 0.000000000 0.001695296 ------------------------------------------------------------------- Cartesian Forces: Max 0.031718494 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 5.01D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02917 0.00000 -0.06770 -0.06772 2.62420 R2 2.69191 -0.02966 0.00000 -0.06882 -0.06882 2.62310 R3 2.05980 -0.00523 0.00000 -0.01447 -0.01447 2.04533 R4 2.69191 -0.02917 0.00000 -0.06770 -0.06772 2.62420 R5 2.05980 -0.00505 0.00000 -0.01397 -0.01397 2.04583 R6 2.69191 -0.02966 0.00000 -0.06882 -0.06882 2.62310 R7 2.05980 -0.00523 0.00000 -0.01447 -0.01447 2.04533 R8 2.69191 -0.03069 0.00000 -0.07120 -0.07118 2.62073 R9 2.05980 -0.00564 0.00000 -0.01561 -0.01561 2.04419 R10 2.69191 -0.03069 0.00000 -0.07120 -0.07118 2.62073 R11 3.60938 -0.00082 0.00000 -0.00430 -0.00430 3.60507 R12 2.05980 -0.00564 0.00000 -0.01561 -0.01561 2.04419 A1 2.09440 0.00137 0.00000 0.00620 0.00618 2.10058 A2 2.09440 0.00041 0.00000 0.00321 0.00322 2.09761 A3 2.09440 -0.00178 0.00000 -0.00941 -0.00940 2.08500 A4 2.09440 -0.00105 0.00000 -0.00419 -0.00423 2.09017 A5 2.09440 0.00052 0.00000 0.00210 0.00211 2.09651 A6 2.09440 0.00052 0.00000 0.00210 0.00211 2.09651 A7 2.09440 0.00137 0.00000 0.00620 0.00618 2.10058 A8 2.09440 0.00041 0.00000 0.00321 0.00322 2.09761 A9 2.09440 -0.00178 0.00000 -0.00941 -0.00940 2.08500 A10 2.09440 -0.00300 0.00000 -0.01246 -0.01244 2.08195 A11 2.09440 0.00195 0.00000 0.00882 0.00881 2.10320 A12 2.09440 0.00105 0.00000 0.00364 0.00364 2.09803 A13 2.09440 0.00430 0.00000 0.01672 0.01675 2.11115 A14 2.09440 -0.00215 0.00000 -0.00836 -0.00838 2.08602 A15 2.09440 -0.00215 0.00000 -0.00836 -0.00838 2.08602 A16 2.09440 -0.00300 0.00000 -0.01246 -0.01244 2.08195 A17 2.09440 0.00195 0.00000 0.00882 0.00881 2.10320 A18 2.09440 0.00105 0.00000 0.00364 0.00364 2.09803 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 0.085194 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 0.032292 -0.000000 0.018888 2 6 0 0.029356 -0.000000 1.407551 3 6 0 1.233442 -0.000000 2.099340 4 6 0 2.438371 -0.000000 1.410195 5 6 0 2.426755 -0.000000 0.023412 6 6 0 1.231574 -0.000000 -0.680039 7 1 0 1.236702 0.000000 -1.761764 8 35 0 4.078891 0.000000 -0.930449 9 1 0 3.377737 0.000000 1.946617 10 1 0 1.239212 -0.000000 3.181667 11 1 0 -0.908208 -0.000000 1.948854 12 1 0 -0.902146 -0.000000 -0.527273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.388666 0.000000 3 C 2.402299 1.388666 0.000000 4 C 2.779379 2.409016 1.388083 0.000000 5 C 2.394467 2.768278 2.394467 1.386831 0.000000 6 C 1.388083 2.409016 2.779379 2.413594 1.386831 7 H 2.149727 3.391496 3.861106 3.391951 2.145479 8 Br 4.156465 4.676000 4.156465 2.858307 1.907722 9 H 3.861106 3.391496 2.149727 1.081738 2.145479 10 H 3.385237 2.147380 1.082343 2.139182 3.374142 11 H 2.146931 1.082606 2.146931 3.389653 3.850884 12 H 1.082343 2.147380 3.385237 3.861714 3.374142 6 7 8 9 10 6 C 0.000000 7 H 1.081738 0.000000 8 Br 2.858307 2.961270 0.000000 9 H 3.391951 4.282070 2.961270 0.000000 10 H 3.861714 4.943432 4.997327 2.469542 0.000000 11 H 3.389653 4.285946 5.758606 4.285946 2.476134 12 H 2.139182 2.469542 4.997327 4.943432 4.282715 11 12 11 H 0.000000 12 H 2.476134 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 1.201150 -2.173531 2 6 0 0.000000 0.000000 -2.870405 3 6 0 -0.000000 -1.201150 -2.173531 4 6 0 0.000000 -1.206797 -0.785459 5 6 0 0.000000 0.000000 -0.102128 6 6 0 0.000000 1.206797 -0.785459 7 1 0 0.000000 2.141035 -0.240156 8 35 0 -0.000000 0.000000 1.805594 9 1 0 -0.000000 -2.141035 -0.240156 10 1 0 0.000000 -2.141358 -2.709698 11 1 0 0.000000 0.000000 -3.953012 12 1 0 0.000000 2.141358 -2.709698 --------------------------------------------------------------------- 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 431.4039310445 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-1704971/261945/Gau-336955.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. Keep R1 ints in memory in symmetry-blocked form, NReq=572141289. Requested convergence on RMS density matrix=1.00D-08 within 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 -0.001577125 -0.000000000 0.000386940 2 6 -0.002027340 0.000000000 0.001170485 3 6 -0.001123663 -0.000000000 0.001172360 4 6 0.003977553 0.000000000 0.000742577 5 6 -0.003325186 -0.000000000 0.001919797 6 6 0.001345686 0.000000000 -0.003815951 7 1 -0.000008670 -0.000000000 -0.000138392 8 35 0.003291998 0.000000000 -0.001900636 9 1 0.000115516 -0.000000000 0.000076704 10 1 0.000203503 0.000000000 0.000740268 11 1 -0.000332935 -0.000000000 0.000192220 12 1 -0.000539339 0.000000000 -0.000546373 ------------------------------------------------------------------- Cartesian Forces: Max 0.003977553 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=-1.00728562D-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 9.41D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62420 0.00230 0.00431 -0.00023 0.00408 2.62828 R2 2.62310 0.00312 0.00438 0.00151 0.00589 2.62899 R3 2.04533 0.00074 0.00092 0.00082 0.00174 2.04707 R4 2.62420 0.00230 0.00431 -0.00023 0.00408 2.62828 R5 2.04583 0.00038 0.00089 -0.00010 0.00079 2.04662 R6 2.62310 0.00312 0.00438 0.00151 0.00589 2.62899 R7 2.04533 0.00074 0.00092 0.00082 0.00174 2.04707 R8 2.62073 0.00181 0.00453 -0.00162 0.00291 2.62364 R9 2.04419 0.00014 0.00099 -0.00090 0.00010 2.04429 R10 2.62073 0.00181 0.00453 -0.00162 0.00291 2.62364 R11 3.60507 0.00380 0.00027 0.01963 0.01990 3.62497 R12 2.04419 0.00014 0.00099 -0.00090 0.00010 2.04429 A1 2.10058 0.00030 -0.00039 0.00193 0.00153 2.10211 A2 2.09761 0.00005 -0.00020 0.00082 0.00061 2.09822 A3 2.08500 -0.00035 0.00060 -0.00274 -0.00215 2.08285 A4 2.09017 -0.00026 0.00027 -0.00135 -0.00108 2.08909 A5 2.09651 0.00013 -0.00013 0.00067 0.00054 2.09705 A6 2.09651 0.00013 -0.00013 0.00067 0.00054 2.09705 A7 2.10058 0.00030 -0.00039 0.00193 0.00153 2.10211 A8 2.09761 0.00005 -0.00020 0.00082 0.00061 2.09822 A9 2.08500 -0.00035 0.00060 -0.00274 -0.00215 2.08285 A10 2.08195 -0.00072 0.00079 -0.00406 -0.00326 2.07869 A11 2.10320 0.00035 -0.00056 0.00221 0.00165 2.10486 A12 2.09803 0.00037 -0.00023 0.00184 0.00161 2.09964 A13 2.11115 0.00110 -0.00107 0.00561 0.00454 2.11569 A14 2.08602 -0.00055 0.00053 -0.00280 -0.00227 2.08375 A15 2.08602 -0.00055 0.00053 -0.00280 -0.00227 2.08375 A16 2.08195 -0.00072 0.00079 -0.00406 -0.00326 2.07869 A17 2.10320 0.00035 -0.00056 0.00221 0.00165 2.10486 A18 2.09803 0.00037 -0.00023 0.00184 0.00161 2.09964 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 0.015822 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 0.029822 -0.000000 0.018591 2 6 0 0.026132 -0.000000 1.409413 3 6 0 1.232464 -0.000000 2.101628 4 6 0 2.440787 -0.000000 1.412136 5 6 0 2.426008 -0.000000 0.023844 6 6 0 1.231101 -0.000000 -0.683102 7 1 0 1.236941 0.000000 -1.764876 8 35 0 4.087263 0.000000 -0.935283 9 1 0 3.380551 -0.000000 1.947966 10 1 0 1.239485 -0.000000 3.184868 11 1 0 -0.911794 -0.000000 1.950924 12 1 0 -0.904781 -0.000000 -0.529109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390826 0.000000 3 C 2.405284 1.390826 0.000000 4 C 2.784730 2.414657 1.391203 0.000000 5 C 2.396191 2.771137 2.396191 1.388371 0.000000 6 C 1.391203 2.414657 2.784730 2.419372 1.388371 7 H 2.153576 3.397376 3.866506 3.397448 2.147883 8 Br 4.168058 4.689390 4.168058 2.867273 1.918253 9 H 3.866506 3.397376 2.153576 1.081790 2.147883 10 H 3.389483 2.150458 1.083263 2.141427 3.376376 11 H 2.149547 1.083024 2.149547 3.395599 3.854161 12 H 1.083263 2.150458 3.389483 3.867979 3.376376 6 7 8 9 10 6 C 0.000000 7 H 1.081790 0.000000 8 Br 2.867273 2.968597 0.000000 9 H 3.397448 4.287221 2.968597 0.000000 10 H 3.867979 4.949745 5.008542 2.472669 0.000000 11 H 3.395599 4.292346 5.772414 4.292346 2.480044 12 H 2.141427 2.472669 5.008542 4.949745 4.288532 11 12 11 H 0.000000 12 H 2.480044 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 1.202642 -2.179431 2 6 0 0.000000 -0.000000 -2.878037 3 6 0 -0.000000 -1.202642 -2.179431 4 6 0 -0.000000 -1.209686 -0.788246 5 6 0 0.000000 -0.000000 -0.106900 6 6 0 0.000000 1.209686 -0.788246 7 1 0 0.000000 2.143610 -0.242302 8 35 0 -0.000000 0.000000 1.811353 9 1 0 -0.000000 -2.143610 -0.242302 10 1 0 -0.000000 -2.144266 -2.714971 11 1 0 0.000000 -0.000000 -3.961061 12 1 0 0.000000 2.144266 -2.714971 --------------------------------------------------------------------- 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 430.2771642404 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-1704971/261945/Gau-336955.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) Keep R1 ints in memory in symmetry-blocked form, NReq=572141289. Requested convergence on RMS density matrix=1.00D-08 within 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 -0.000170156 -0.000000000 0.000329796 2 6 -0.000030408 0.000000000 0.000017556 3 6 -0.000370690 -0.000000000 -0.000017539 4 6 0.001146619 0.000000000 -0.000233095 5 6 -0.001434009 -0.000000000 0.000827926 6 6 0.000775175 0.000000000 -0.000876454 7 1 -0.000043559 -0.000000000 0.000043018 8 35 0.000208194 0.000000000 -0.000120201 9 1 -0.000059034 -0.000000000 0.000016214 10 1 0.000057589 0.000000000 0.000111628 11 1 -0.000011842 -0.000000000 0.000006837 12 1 -0.000067878 0.000000000 -0.000105688 ------------------------------------------------------------------- Cartesian Forces: Max 0.001434009 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=-6.69861813D-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 8.82D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62828 0.00015 0.00053 -0.00008 0.00045 2.62873 R2 2.62899 0.00034 0.00076 0.00028 0.00104 2.63003 R3 2.04707 0.00011 0.00023 0.00019 0.00041 2.04748 R4 2.62828 0.00015 0.00053 -0.00008 0.00045 2.62873 R5 2.04662 0.00001 0.00010 -0.00006 0.00004 2.04666 R6 2.62899 0.00034 0.00076 0.00028 0.00104 2.63003 R7 2.04707 0.00011 0.00023 0.00019 0.00041 2.04748 R8 2.62364 -0.00024 0.00038 -0.00111 -0.00074 2.62290 R9 2.04429 -0.00004 0.00001 -0.00020 -0.00018 2.04410 R10 2.62364 -0.00024 0.00038 -0.00111 -0.00074 2.62290 R11 3.62497 0.00024 0.00258 -0.00001 0.00257 3.62754 R12 2.04429 -0.00004 0.00001 -0.00020 -0.00018 2.04410 A1 2.10211 -0.00000 0.00020 0.00001 0.00021 2.10232 A2 2.09822 0.00006 0.00008 0.00033 0.00041 2.09864 A3 2.08285 -0.00006 -0.00028 -0.00034 -0.00062 2.08223 A4 2.08909 0.00007 -0.00014 0.00055 0.00041 2.08950 A5 2.09705 -0.00003 0.00007 -0.00028 -0.00021 2.09684 A6 2.09705 -0.00003 0.00007 -0.00028 -0.00021 2.09684 A7 2.10211 -0.00000 0.00020 0.00001 0.00021 2.10232 A8 2.09822 0.00006 0.00008 0.00033 0.00041 2.09864 A9 2.08285 -0.00006 -0.00028 -0.00034 -0.00062 2.08223 A10 2.07869 -0.00041 -0.00042 -0.00184 -0.00226 2.07642 A11 2.10486 0.00016 0.00021 0.00061 0.00083 2.10569 A12 2.09964 0.00025 0.00021 0.00123 0.00144 2.10108 A13 2.11569 0.00074 0.00059 0.00312 0.00371 2.11939 A14 2.08375 -0.00037 -0.00029 -0.00156 -0.00185 2.08190 A15 2.08375 -0.00037 -0.00029 -0.00156 -0.00185 2.08190 A16 2.07869 -0.00041 -0.00042 -0.00184 -0.00226 2.07642 A17 2.10486 0.00016 0.00021 0.00061 0.00083 2.10569 A18 2.09964 0.00025 0.00021 0.00123 0.00144 2.10108 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 0.003206 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 0.029585 -0.000000 0.018326 2 6 0 0.026180 -0.000000 1.409385 3 6 0 1.232575 -0.000000 2.101965 4 6 0 2.441660 -0.000000 1.412696 5 6 0 2.424311 -0.000000 0.024823 6 6 0 1.231052 -0.000000 -0.684138 7 1 0 1.237344 0.000000 -1.765812 8 35 0 4.086745 0.000000 -0.934983 9 1 0 3.381563 -0.000000 1.948085 10 1 0 1.239821 -0.000000 3.185422 11 1 0 -0.911765 -0.000000 1.950908 12 1 0 -0.905093 -0.000000 -0.529677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391063 0.000000 3 C 2.405979 1.391063 0.000000 4 C 2.786103 2.415482 1.391754 0.000000 5 C 2.394734 2.769123 2.394734 1.387981 0.000000 6 C 1.391754 2.415482 2.786103 2.421215 1.387981 7 H 2.154491 3.398351 3.867780 3.399014 2.148317 8 Br 4.167655 4.688736 4.167655 2.866689 1.919614 9 H 3.867780 3.398351 2.154491 1.081693 2.148317 10 H 3.390452 2.151100 1.083481 2.141722 3.375263 11 H 2.149654 1.083046 2.149654 3.396341 3.852169 12 H 1.083481 2.151100 3.390452 3.869570 3.375263 6 7 8 9 10 6 C 0.000000 7 H 1.081693 0.000000 8 Br 2.866689 2.968057 0.000000 9 H 3.399014 4.288439 2.968057 0.000000 10 H 3.869570 4.951235 5.008265 2.473472 0.000000 11 H 3.396341 4.293329 5.771783 4.293329 2.480594 12 H 2.141722 2.473472 5.008265 4.951235 4.289827 11 12 11 H 0.000000 12 H 2.480594 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 1.202989 -2.179164 2 6 0 0.000000 0.000000 -2.877642 3 6 0 -0.000000 -1.202989 -2.179164 4 6 0 0.000000 -1.210608 -0.787431 5 6 0 0.000000 0.000000 -0.108519 6 6 0 0.000000 1.210608 -0.787431 7 1 0 -0.000000 2.144220 -0.241145 8 35 0 -0.000000 0.000000 1.811095 9 1 0 -0.000000 -2.144220 -0.241145 10 1 0 0.000000 -2.144914 -2.714617 11 1 0 0.000000 0.000000 -3.960688 12 1 0 0.000000 2.144914 -2.714617 --------------------------------------------------------------------- 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 430.2429146946 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-1704971/261945/Gau-336955.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) Keep R1 ints in memory in symmetry-blocked form, NReq=572141289. Requested convergence on RMS density matrix=1.00D-08 within 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 -0.000035723 -0.000000000 0.000075267 2 6 0.000123233 0.000000000 -0.000071148 3 6 -0.000083044 -0.000000000 -0.000006696 4 6 0.000084519 0.000000000 -0.000062621 5 6 -0.000180622 -0.000000000 0.000104282 6 6 0.000096491 0.000000000 -0.000041885 7 1 -0.000003236 -0.000000000 0.000045874 8 35 0.000051462 0.000000000 -0.000029712 9 1 -0.000041347 -0.000000000 -0.000020135 10 1 -0.000028389 0.000000000 -0.000027446 11 1 0.000007082 -0.000000000 -0.000004089 12 1 0.000009575 0.000000000 0.000038308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180622 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=-2.13724673D-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 9.12D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62873 -0.00011 0.00004 -0.00031 -0.00026 2.62846 R2 2.63003 0.00000 0.00010 -0.00003 0.00007 2.63010 R3 2.04748 -0.00003 0.00004 -0.00010 -0.00006 2.04742 R4 2.62873 -0.00011 0.00004 -0.00031 -0.00026 2.62846 R5 2.04666 -0.00001 0.00000 -0.00002 -0.00002 2.04664 R6 2.63003 0.00000 0.00010 -0.00003 0.00007 2.63010 R7 2.04748 -0.00003 0.00004 -0.00010 -0.00006 2.04742 R8 2.62290 -0.00008 -0.00007 -0.00013 -0.00020 2.62270 R9 2.04410 -0.00005 -0.00002 -0.00013 -0.00015 2.04396 R10 2.62290 -0.00008 -0.00007 -0.00013 -0.00020 2.62270 R11 3.62754 0.00006 0.00024 0.00031 0.00054 3.62809 R12 2.04410 -0.00005 -0.00002 -0.00013 -0.00015 2.04396 A1 2.10232 -0.00001 0.00002 -0.00007 -0.00005 2.10227 A2 2.09864 -0.00002 0.00004 -0.00018 -0.00014 2.09849 A3 2.08223 0.00003 -0.00006 0.00025 0.00020 2.08243 A4 2.08950 0.00004 0.00004 0.00016 0.00020 2.08970 A5 2.09684 -0.00002 -0.00002 -0.00008 -0.00010 2.09674 A6 2.09684 -0.00002 -0.00002 -0.00008 -0.00010 2.09674 A7 2.10232 -0.00001 0.00002 -0.00007 -0.00005 2.10227 A8 2.09864 -0.00002 0.00004 -0.00018 -0.00014 2.09849 A9 2.08223 0.00003 -0.00006 0.00025 0.00020 2.08243 A10 2.07642 -0.00003 -0.00021 0.00001 -0.00021 2.07622 A11 2.10569 0.00001 0.00008 -0.00000 0.00008 2.10576 A12 2.10108 0.00002 0.00013 -0.00000 0.00013 2.10121 A13 2.11939 0.00004 0.00034 -0.00003 0.00031 2.11971 A14 2.08190 -0.00002 -0.00017 0.00002 -0.00016 2.08174 A15 2.08190 -0.00002 -0.00017 0.00002 -0.00016 2.08174 A16 2.07642 -0.00003 -0.00021 0.00001 -0.00021 2.07622 A17 2.10569 0.00001 0.00008 -0.00000 0.00008 2.10576 A18 2.10108 0.00002 0.00013 -0.00000 0.00013 2.10121 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 0.000544 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) 1.3911 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3918 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.083 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3918 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0817 -DE/DX = 0.0 ! ! R10 R(5,6) 1.388 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.9196 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4539 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2429 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3032 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7195 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1402 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1402 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4539 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2429 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.3032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9702 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.6469 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.3829 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4324 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.2838 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2838 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9702 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.6469 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.3829 -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 0.029585 -0.000000 0.018326 2 6 0 0.026180 -0.000000 1.409385 3 6 0 1.232575 -0.000000 2.101965 4 6 0 2.441660 -0.000000 1.412696 5 6 0 2.424311 -0.000000 0.024823 6 6 0 1.231052 -0.000000 -0.684138 7 1 0 1.237344 0.000000 -1.765812 8 35 0 4.086745 0.000000 -0.934983 9 1 0 3.381563 -0.000000 1.948085 10 1 0 1.239821 -0.000000 3.185422 11 1 0 -0.911765 -0.000000 1.950908 12 1 0 -0.905093 -0.000000 -0.529677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391063 0.000000 3 C 2.405979 1.391063 0.000000 4 C 2.786103 2.415482 1.391754 0.000000 5 C 2.394734 2.769123 2.394734 1.387981 0.000000 6 C 1.391754 2.415482 2.786103 2.421215 1.387981 7 H 2.154491 3.398351 3.867780 3.399014 2.148317 8 Br 4.167655 4.688736 4.167655 2.866689 1.919614 9 H 3.867780 3.398351 2.154491 1.081693 2.148317 10 H 3.390452 2.151100 1.083481 2.141722 3.375263 11 H 2.149654 1.083046 2.149654 3.396341 3.852169 12 H 1.083481 2.151100 3.390452 3.869570 3.375263 6 7 8 9 10 6 C 0.000000 7 H 1.081693 0.000000 8 Br 2.866689 2.968057 0.000000 9 H 3.399014 4.288439 2.968057 0.000000 10 H 3.869570 4.951235 5.008265 2.473472 0.000000 11 H 3.396341 4.293329 5.771783 4.293329 2.480594 12 H 2.141722 2.473472 5.008265 4.951235 4.289827 11 12 11 H 0.000000 12 H 2.480594 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 1.202989 -2.179164 2 6 0 -0.000000 0.000000 -2.877642 3 6 0 -0.000000 -1.202989 -2.179164 4 6 0 0.000000 -1.210608 -0.787431 5 6 0 -0.000000 0.000000 -0.108519 6 6 0 0.000000 1.210608 -0.787431 7 1 0 -0.000000 2.144220 -0.241145 8 35 0 0.000000 0.000000 1.811095 9 1 0 -0.000000 -2.144220 -0.241145 10 1 0 -0.000000 -2.144914 -2.714617 11 1 0 -0.000000 0.000000 -3.960688 12 1 0 0.000000 2.144914 -2.714617 --------------------------------------------------------------------- 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 5.176859 0.410189 0.090730 -0.306218 0.041908 0.248733 2 C 0.410189 5.080077 0.410189 0.077243 -0.274848 0.077243 3 C 0.090730 0.410189 5.176859 0.248733 0.041908 -0.306218 4 C -0.306218 0.077243 0.248733 5.866091 0.226957 -0.153281 5 C 0.041908 -0.274848 0.041908 0.226957 5.313225 0.226957 6 C 0.248733 0.077243 -0.306218 -0.153281 0.226957 5.866091 7 H -0.052172 0.029998 -0.007875 -0.001355 -0.089078 0.458494 8 Br 0.041606 0.007145 0.041606 0.075739 -0.096499 0.075739 9 H -0.007875 0.029998 -0.052172 0.458494 -0.089078 -0.001355 10 H 0.024285 -0.073231 0.427983 -0.064147 0.026532 -0.004766 11 H -0.067896 0.427288 -0.067896 0.025816 -0.006492 0.025816 12 H 0.427983 -0.073231 0.024285 -0.004766 0.026532 -0.064147 7 8 9 10 11 12 1 C -0.052172 0.041606 -0.007875 0.024285 -0.067896 0.427983 2 C 0.029998 0.007145 0.029998 -0.073231 0.427288 -0.073231 3 C -0.007875 0.041606 -0.052172 0.427983 -0.067896 0.024285 4 C -0.001355 0.075739 0.458494 -0.064147 0.025816 -0.004766 5 C -0.089078 -0.096499 -0.089078 0.026532 -0.006492 0.026532 6 C 0.458494 0.075739 -0.001355 -0.004766 0.025816 -0.064147 7 H 0.559749 -0.005008 -0.000031 0.000073 -0.000387 -0.005658 8 Br -0.005008 34.930654 -0.005008 -0.000420 -0.000153 -0.000420 9 H -0.000031 -0.005008 0.559749 -0.005658 -0.000387 0.000073 10 H 0.000073 -0.000420 -0.005658 0.584708 -0.005478 -0.000400 11 H -0.000387 -0.000153 -0.000387 -0.005478 0.586844 -0.005478 12 H -0.005658 -0.000420 0.000073 -0.000400 -0.005478 0.584708 Mulliken charges: 1 1 C -0.028134 2 C -0.128062 3 C -0.028134 4 C -0.449306 5 C 0.651978 6 C -0.449306 7 H 0.113250 8 Br -0.064980 9 H 0.113250 10 H 0.090520 11 H 0.088404 12 H 0.090520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062386 2 C -0.039658 3 C 0.062386 4 C -0.336056 5 C 0.651978 6 C -0.336056 8 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= 4.302429146946D+02 E-N=-7.551036317154D+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= 4.117346535918D+02 B after Tr= 0.031368 0.000000 -0.018110 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 H,6,B6,1,A5,2,D4,0 Br,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=1.3910625 B2=1.3910625 B3=1.39175393 B4=1.38798121 B5=1.39175393 B6=1.08169267 B7=1.91961381 B8=1.08169267 B9=1.08348126 B10=1.08304623 B11=1.08348126 A1=119.71950238 A2=120.4538834 A3=118.9701713 A4=120.4538834 A5=120.64688116 A6=119.28380589 A7=120.38294754 A8=119.30317645 A9=120.14024881 A10=120.24294015 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-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C6H5Br1\ESSELMAN\13-May -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C6H5Br bromobenzene\\0,1\C,0 .0295854007,0.,0.0183264287\C,0.0261803565,0.,1.4093847641\C,1.2325747 352,0.,2.101965077\C,2.44166012,0.,1.4126962315\C,2.4243108826,0.,0.02 48234593\C,1.2310524234,0.,-0.684137807\H,1.2373437828,0.,-1.765812183 \Br,4.0867452042,0.,-0.9349834437\H,3.3815632879,0.,1.9480849423\H,1.2 398209054,0.,3.1854221071\H,-0.9117651892,0.,1.9509078774\H,-0.9050928 262,0.,-0.5296774537\\Version=ES64L-G16RevC.01\State=1-A1\HF=-2805.856 493\RMSD=6.532e-09\RMSF=5.545e-05\Dipole=-0.6373314,0.,0.3679634\Quadr upole=1.9569724,-4.2434711,2.2864987,0.,0.2853781,0.\PG=C02V [C2(H1C1C 1Br1),SGV(C4H4)]\\@ The archive entry for this job was punched. A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 7 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.3 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 09:34:19 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261945/Gau-336955.chk" ------------------- C6H5Br bromobenzene ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0295854007,0.,0.0183264287 C,0,0.0261803565,0.,1.4093847641 C,0,1.2325747352,0.,2.101965077 C,0,2.44166012,0.,1.4126962315 C,0,2.4243108826,0.,0.0248234593 C,0,1.2310524234,0.,-0.684137807 H,0,1.2373437828,0.,-1.765812183 Br,0,4.0867452042,0.,-0.9349834437 H,0,3.3815632879,0.,1.9480849423 H,0,1.2398209054,0.,3.1854221071 H,0,-0.9117651892,0.,1.9509078774 H,0,-0.9050928262,0.,-0.5296774537 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3911 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3918 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.0835 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3911 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.083 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3918 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.0835 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.388 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.0817 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.388 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.9196 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.4539 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 120.2429 calculate D2E/DX2 analytically ! ! A3 A(6,1,12) 119.3032 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.7195 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.1402 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 120.1402 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.4539 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.2429 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 119.3032 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 118.9702 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 120.6469 calculate D2E/DX2 analytically ! ! A12 A(5,4,9) 120.3829 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 121.4324 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.2838 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 119.2838 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 118.9702 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 120.6469 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 120.3829 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 0.029585 -0.000000 0.018326 2 6 0 0.026180 -0.000000 1.409385 3 6 0 1.232575 -0.000000 2.101965 4 6 0 2.441660 -0.000000 1.412696 5 6 0 2.424311 -0.000000 0.024823 6 6 0 1.231052 -0.000000 -0.684138 7 1 0 1.237344 0.000000 -1.765812 8 35 0 4.086745 0.000000 -0.934983 9 1 0 3.381563 -0.000000 1.948085 10 1 0 1.239821 -0.000000 3.185422 11 1 0 -0.911765 -0.000000 1.950908 12 1 0 -0.905093 -0.000000 -0.529677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391063 0.000000 3 C 2.405979 1.391063 0.000000 4 C 2.786103 2.415482 1.391754 0.000000 5 C 2.394734 2.769123 2.394734 1.387981 0.000000 6 C 1.391754 2.415482 2.786103 2.421215 1.387981 7 H 2.154491 3.398351 3.867780 3.399014 2.148317 8 Br 4.167655 4.688736 4.167655 2.866689 1.919614 9 H 3.867780 3.398351 2.154491 1.081693 2.148317 10 H 3.390452 2.151100 1.083481 2.141722 3.375263 11 H 2.149654 1.083046 2.149654 3.396341 3.852169 12 H 1.083481 2.151100 3.390452 3.869570 3.375263 6 7 8 9 10 6 C 0.000000 7 H 1.081693 0.000000 8 Br 2.866689 2.968057 0.000000 9 H 3.399014 4.288439 2.968057 0.000000 10 H 3.869570 4.951235 5.008265 2.473472 0.000000 11 H 3.396341 4.293329 5.771783 4.293329 2.480594 12 H 2.141722 2.473472 5.008265 4.951235 4.289827 11 12 11 H 0.000000 12 H 2.480594 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 1.202989 -2.179164 2 6 0 -0.000000 0.000000 -2.877642 3 6 0 -0.000000 -1.202989 -2.179164 4 6 0 -0.000000 -1.210608 -0.787431 5 6 0 -0.000000 0.000000 -0.108519 6 6 0 0.000000 1.210608 -0.787431 7 1 0 -0.000000 2.144220 -0.241145 8 35 0 0.000000 0.000000 1.811095 9 1 0 -0.000000 -2.144220 -0.241145 10 1 0 -0.000000 -2.144914 -2.714617 11 1 0 -0.000000 0.000000 -3.960688 12 1 0 0.000000 2.144914 -2.714617 --------------------------------------------------------------------- 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 430.2429146946 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-1704971/261945/Gau-336955.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) Keep R1 ints in memory in symmetry-blocked form, NReq=572141289. Requested convergence on RMS density matrix=1.00D-08 within 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=0.28D-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 0.15571652D+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. Keep R1 ints in memory in symmetry-blocked form, NReq=572146961. 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= 3.09D+01 1.45D+00. 27 vectors produced by pass 2 Test12= 2.91D-14 3.70D-09 XBig12= 5.47D-01 1.42D-01. 27 vectors produced by pass 3 Test12= 2.91D-14 3.70D-09 XBig12= 1.11D-02 1.49D-02. 27 vectors produced by pass 4 Test12= 2.91D-14 3.70D-09 XBig12= 7.18D-05 8.72D-04. 26 vectors produced by pass 5 Test12= 2.91D-14 3.70D-09 XBig12= 1.56D-07 6.32D-05. 16 vectors produced by pass 6 Test12= 2.91D-14 3.70D-09 XBig12= 2.75D-10 2.09D-06. 3 vectors produced by pass 7 Test12= 2.91D-14 3.70D-09 XBig12= 5.57D-13 1.24D-07. 1 vectors produced by pass 8 Test12= 2.91D-14 3.70D-09 XBig12= 1.09D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 181 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 5.176858 0.410189 0.090730 -0.306218 0.041908 0.248733 2 C 0.410189 5.080078 0.410189 0.077243 -0.274848 0.077243 3 C 0.090730 0.410189 5.176858 0.248733 0.041908 -0.306218 4 C -0.306218 0.077243 0.248733 5.866090 0.226957 -0.153281 5 C 0.041908 -0.274848 0.041908 0.226957 5.313226 0.226957 6 C 0.248733 0.077243 -0.306218 -0.153281 0.226957 5.866090 7 H -0.052172 0.029998 -0.007875 -0.001355 -0.089078 0.458494 8 Br 0.041606 0.007145 0.041606 0.075738 -0.096499 0.075738 9 H -0.007875 0.029998 -0.052172 0.458494 -0.089078 -0.001355 10 H 0.024285 -0.073231 0.427983 -0.064147 0.026532 -0.004766 11 H -0.067896 0.427288 -0.067896 0.025816 -0.006492 0.025816 12 H 0.427983 -0.073231 0.024285 -0.004766 0.026532 -0.064147 7 8 9 10 11 12 1 C -0.052172 0.041606 -0.007875 0.024285 -0.067896 0.427983 2 C 0.029998 0.007145 0.029998 -0.073231 0.427288 -0.073231 3 C -0.007875 0.041606 -0.052172 0.427983 -0.067896 0.024285 4 C -0.001355 0.075738 0.458494 -0.064147 0.025816 -0.004766 5 C -0.089078 -0.096499 -0.089078 0.026532 -0.006492 0.026532 6 C 0.458494 0.075738 -0.001355 -0.004766 0.025816 -0.064147 7 H 0.559749 -0.005008 -0.000031 0.000073 -0.000387 -0.005658 8 Br -0.005008 34.930654 -0.005008 -0.000420 -0.000153 -0.000420 9 H -0.000031 -0.005008 0.559749 -0.005658 -0.000387 0.000073 10 H 0.000073 -0.000420 -0.005658 0.584708 -0.005478 -0.000400 11 H -0.000387 -0.000153 -0.000387 -0.005478 0.586844 -0.005478 12 H -0.005658 -0.000420 0.000073 -0.000400 -0.005478 0.584708 Mulliken charges: 1 1 C -0.028133 2 C -0.128063 3 C -0.028133 4 C -0.449305 5 C 0.651977 6 C -0.449305 7 H 0.113250 8 Br -0.064980 9 H 0.113250 10 H 0.090520 11 H 0.088404 12 H 0.090520 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.062386 2 C -0.039659 3 C 0.062386 4 C -0.336056 5 C 0.651977 6 C -0.336056 8 Br -0.064980 APT charges: 1 1 C 0.006513 2 C -0.059025 3 C 0.006513 4 C -0.148387 5 C 0.372410 6 C -0.148387 7 H 0.062703 8 Br -0.254998 9 H 0.062703 10 H 0.030588 11 H 0.038777 12 H 0.030588 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.037101 2 C -0.020248 3 C 0.037101 4 C -0.085683 5 C 0.372410 6 C -0.085683 8 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= 4.302429146946D+02 E-N=-7.551036315386D+03 KE= 2.802032744919D+03 Symmetry A1 KE= 2.007505098499D+03 Symmetry A2 KE= 4.528688301715D+01 Symmetry B1 KE= 3.375061107066D+02 Symmetry B2 KE= 4.117346526971D+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 --- -0.0060 0.0136 0.0141 0.6994 3.7242 6.8955 Low frequencies --- 167.5964 249.5426 314.1558 Diagonal vibrational polarizability: 5.4391487 0.2834408 4.0281843 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 -0.04 0.00 -0.00 0.00 -0.01 -0.17 -0.00 -0.04 -0.29 2 6 -0.28 -0.00 0.00 0.00 -0.11 -0.00 -0.00 0.00 -0.36 3 6 -0.04 -0.00 0.00 -0.00 -0.01 0.17 0.00 0.04 -0.29 4 6 0.27 0.00 0.00 -0.00 0.22 0.15 -0.00 0.05 -0.25 5 6 0.30 0.00 0.00 -0.00 0.30 -0.00 0.00 -0.00 -0.10 6 6 0.27 0.00 -0.00 -0.00 0.22 -0.15 0.00 -0.05 -0.25 7 1 0.36 0.00 -0.00 -0.00 0.32 -0.30 0.00 0.01 -0.35 8 35 -0.07 -0.00 -0.00 0.00 -0.09 0.00 -0.00 0.00 0.26 9 1 0.36 0.00 0.00 0.00 0.32 0.30 -0.00 -0.01 -0.35 10 1 -0.15 -0.00 0.00 -0.00 -0.10 0.32 0.00 0.01 -0.23 11 1 -0.61 -0.00 0.00 0.00 -0.27 -0.00 -0.00 0.00 -0.36 12 1 -0.15 -0.00 -0.00 0.00 -0.10 -0.32 -0.00 -0.01 -0.23 4 5 6 A2 B1 B2 Frequencies -- 415.4332 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 -0.14 0.00 -0.00 0.00 -0.24 0.26 2 6 -0.00 0.00 -0.00 0.21 0.00 0.00 -0.00 -0.15 -0.00 3 6 -0.21 0.00 -0.00 -0.14 -0.00 0.00 0.00 -0.24 -0.26 4 6 0.21 -0.00 -0.00 -0.05 -0.00 -0.00 -0.00 0.21 -0.24 5 6 -0.00 -0.00 -0.00 0.34 0.00 -0.00 0.00 0.15 0.00 6 6 -0.21 -0.00 -0.00 -0.05 0.00 -0.00 -0.00 0.21 0.24 7 1 -0.46 0.00 0.00 -0.37 0.00 -0.00 -0.00 0.29 0.09 8 35 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.01 -0.00 9 1 0.46 0.00 -0.00 -0.37 -0.00 0.00 -0.00 0.29 -0.09 10 1 -0.45 0.00 -0.00 -0.44 0.00 -0.00 0.00 -0.32 -0.11 11 1 -0.00 0.00 -0.00 0.37 -0.00 0.00 -0.00 0.28 -0.00 12 1 0.45 0.00 -0.00 -0.44 -0.00 -0.00 -0.00 -0.32 0.11 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 0.05 0.18 -0.00 -0.00 -0.02 -0.00 0.00 2 6 0.00 0.00 -0.32 -0.13 0.00 -0.00 -0.10 -0.00 0.00 3 6 -0.00 0.26 0.05 0.18 0.00 0.00 -0.02 -0.00 -0.00 4 6 0.00 0.26 0.07 -0.12 0.00 0.00 -0.08 0.00 -0.00 5 6 -0.00 -0.00 0.36 0.15 -0.00 0.00 0.13 0.00 0.00 6 6 0.00 -0.26 0.07 -0.12 -0.00 -0.00 -0.08 -0.00 0.00 7 1 0.00 -0.10 -0.19 -0.52 -0.00 -0.00 0.20 -0.00 0.00 8 35 -0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.00 0.00 -0.00 9 1 0.00 0.10 -0.19 -0.52 -0.00 -0.00 0.20 0.00 -0.00 10 1 0.00 0.08 0.37 0.00 0.00 0.00 0.55 -0.00 -0.00 11 1 0.00 -0.00 -0.32 -0.57 -0.00 -0.00 0.53 -0.00 0.00 12 1 -0.00 -0.08 0.37 0.00 0.00 0.00 0.55 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 -0.07 0.00 -0.00 -0.01 -0.00 -0.00 0.10 0.00 -0.00 2 6 -0.00 -0.00 0.00 -0.10 -0.00 0.00 0.00 0.00 0.00 3 6 0.07 -0.00 -0.00 -0.01 0.00 -0.00 -0.10 -0.00 -0.00 4 6 0.08 0.00 -0.00 0.10 0.00 -0.00 0.09 -0.00 0.00 5 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 6 6 -0.08 -0.00 0.00 0.10 0.00 -0.00 -0.09 -0.00 -0.00 7 1 0.52 -0.00 -0.00 -0.56 0.00 -0.00 0.46 -0.00 -0.00 8 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.52 -0.00 -0.00 -0.56 -0.00 -0.00 -0.46 -0.00 0.00 10 1 -0.47 0.00 0.00 0.06 0.00 -0.00 0.52 -0.00 -0.00 11 1 0.00 -0.00 0.00 0.57 -0.00 0.00 -0.00 0.00 0.00 12 1 0.47 0.00 -0.00 0.06 -0.00 -0.00 -0.52 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 0.08 -0.00 0.00 -0.00 0.05 -0.04 -0.00 0.30 -0.10 2 6 -0.10 -0.00 0.00 0.00 -0.00 0.42 -0.00 0.00 -0.13 3 6 0.08 0.00 -0.00 -0.00 -0.05 -0.04 0.00 -0.30 -0.10 4 6 -0.03 0.00 -0.00 -0.00 0.32 -0.20 -0.00 0.05 0.05 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.10 -0.00 0.00 0.22 6 6 -0.03 -0.00 -0.00 0.00 -0.32 -0.20 0.00 -0.05 0.05 7 1 0.25 -0.00 -0.00 -0.00 -0.29 -0.27 -0.00 -0.18 0.29 8 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 9 1 0.25 0.00 -0.00 0.00 0.29 -0.27 0.00 0.18 0.29 10 1 -0.51 0.00 -0.00 0.00 0.01 -0.12 -0.00 -0.46 0.15 11 1 0.58 -0.00 0.00 -0.00 -0.00 0.43 0.00 0.00 -0.15 12 1 -0.51 -0.00 0.00 0.00 -0.01 -0.12 0.00 0.46 0.15 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 -0.00 -0.07 -0.00 -0.06 0.06 0.00 -0.03 -0.05 2 6 0.00 -0.00 0.06 0.00 0.09 0.00 -0.00 0.07 0.00 3 6 0.00 0.00 -0.07 0.00 -0.06 -0.06 0.00 -0.03 0.05 4 6 -0.00 -0.11 -0.00 -0.00 -0.05 0.11 -0.00 -0.01 -0.01 5 6 0.00 -0.00 0.27 0.00 0.05 0.00 -0.00 0.01 -0.00 6 6 0.00 0.11 -0.00 0.00 -0.05 -0.11 0.00 -0.01 0.01 7 1 0.00 0.33 -0.35 -0.00 0.15 -0.46 0.00 -0.10 0.15 8 35 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 9 1 0.00 -0.33 -0.35 0.00 0.15 0.46 0.00 -0.10 -0.15 10 1 -0.00 0.19 -0.41 -0.00 0.05 -0.28 -0.00 -0.24 0.42 11 1 -0.00 -0.00 0.07 0.00 0.56 0.00 0.00 0.68 0.00 12 1 0.00 -0.19 -0.41 0.00 0.05 0.28 -0.00 -0.24 -0.42 19 20 21 A1 B2 B2 Frequencies -- 1201.8170 1311.6538 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 -0.18 -0.00 -0.01 0.03 2 6 0.00 -0.00 -0.00 -0.00 0.18 0.00 0.00 -0.09 -0.00 3 6 -0.00 0.03 -0.05 0.00 -0.13 0.18 0.00 -0.01 -0.03 4 6 0.00 0.03 0.05 -0.00 -0.13 -0.16 -0.00 0.03 0.10 5 6 -0.00 0.00 0.00 -0.00 0.35 0.00 -0.00 0.07 -0.00 6 6 -0.00 -0.03 0.05 -0.00 -0.13 0.16 0.00 0.03 -0.10 7 1 0.00 -0.25 0.43 -0.00 -0.15 0.18 0.00 -0.33 0.50 8 35 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.25 0.43 0.00 -0.15 -0.18 0.00 -0.33 -0.50 10 1 0.00 0.25 -0.43 0.00 0.22 -0.45 -0.00 0.12 -0.26 11 1 -0.00 -0.00 -0.00 -0.00 -0.23 0.00 0.00 0.29 0.00 12 1 -0.00 -0.25 -0.43 0.00 0.22 0.45 0.00 0.12 0.26 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 0.00 -0.14 -0.00 -0.10 -0.07 -0.00 0.09 0.30 2 6 -0.00 -0.13 0.00 -0.00 0.00 0.08 -0.00 0.00 -0.16 3 6 0.00 0.00 0.14 0.00 0.10 -0.07 0.00 -0.09 0.30 4 6 0.00 0.06 -0.08 0.00 -0.11 -0.10 -0.00 -0.06 -0.26 5 6 0.00 -0.14 0.00 -0.00 0.00 0.12 0.00 -0.00 0.13 6 6 -0.00 0.06 0.08 -0.00 0.11 -0.10 0.00 0.06 -0.26 7 1 0.00 0.18 -0.09 0.00 -0.20 0.45 0.00 -0.23 0.22 8 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 0.18 0.09 -0.00 0.20 0.45 0.00 0.23 0.22 10 1 0.00 0.29 -0.33 0.00 -0.17 0.42 0.00 0.28 -0.34 11 1 0.00 0.67 0.00 0.00 -0.00 0.10 0.00 -0.00 -0.18 12 1 0.00 0.29 0.33 0.00 0.17 0.42 0.00 -0.28 -0.34 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 -0.21 -0.07 0.00 -0.04 0.02 0.00 -0.05 0.03 2 6 -0.00 0.37 0.00 0.00 0.00 -0.05 0.00 0.00 -0.00 3 6 0.00 -0.21 0.07 0.00 0.04 0.02 -0.00 -0.05 -0.03 4 6 0.00 0.20 0.10 0.00 -0.01 0.00 -0.00 0.02 -0.01 5 6 0.00 -0.29 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.20 -0.10 0.00 0.01 0.00 0.00 0.02 0.01 7 1 0.00 -0.02 0.30 -0.00 -0.12 -0.07 -0.00 -0.18 -0.10 8 35 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 -0.02 -0.30 -0.00 0.12 -0.07 0.00 -0.18 0.10 10 1 0.00 -0.04 -0.26 -0.00 -0.48 -0.27 0.00 0.59 0.33 11 1 -0.00 -0.51 0.00 -0.00 -0.00 0.59 0.00 -0.00 0.00 12 1 0.00 -0.04 0.26 -0.00 0.48 -0.27 -0.00 0.59 -0.33 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 0.03 -0.01 -0.00 -0.02 0.01 0.00 -0.02 0.01 2 6 -0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.02 3 6 -0.00 -0.03 -0.01 0.00 -0.02 -0.01 -0.00 0.02 0.01 4 6 -0.00 0.02 -0.01 0.00 -0.05 0.03 -0.00 0.05 -0.03 5 6 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.00 -0.02 -0.01 -0.00 -0.05 -0.03 -0.00 -0.05 -0.03 7 1 0.00 0.25 0.14 0.00 0.58 0.34 0.00 0.54 0.32 8 35 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 9 1 0.00 -0.25 0.14 -0.00 0.58 -0.34 0.00 -0.54 0.32 10 1 0.00 0.30 0.16 0.00 0.17 0.10 -0.00 -0.24 -0.14 11 1 -0.00 -0.00 0.78 0.00 -0.00 -0.00 0.00 -0.00 -0.22 12 1 0.00 -0.30 0.16 -0.00 0.17 -0.10 -0.00 0.24 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 35 and mass 78.91834 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 -27.530691 -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 -0.000035646 -0.000000000 0.000075207 2 6 0.000123343 0.000000000 -0.000071212 3 6 -0.000082954 -0.000000000 -0.000006733 4 6 0.000084437 0.000000000 -0.000062554 5 6 -0.000180744 -0.000000000 0.000104353 6 6 0.000096392 0.000000000 -0.000041848 7 1 -0.000003229 -0.000000000 0.000045912 8 35 0.000051533 0.000000000 -0.000029753 9 1 -0.000041375 -0.000000000 -0.000020159 10 1 -0.000028393 0.000000000 -0.000027484 11 1 0.000007031 -0.000000000 -0.000004059 12 1 0.000009605 0.000000000 0.000038332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180744 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 2.82D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62873 -0.00011 0.00000 -0.00024 -0.00024 2.62849 R2 2.63003 0.00000 0.00000 0.00005 0.00005 2.63009 R3 2.04748 -0.00003 0.00000 -0.00008 -0.00008 2.04740 R4 2.62873 -0.00011 0.00000 -0.00024 -0.00024 2.62849 R5 2.04666 -0.00001 0.00000 -0.00000 -0.00000 2.04666 R6 2.63003 0.00000 0.00000 0.00005 0.00005 2.63009 R7 2.04748 -0.00003 0.00000 -0.00008 -0.00008 2.04740 R8 2.62290 -0.00008 0.00000 -0.00020 -0.00020 2.62271 R9 2.04410 -0.00005 0.00000 -0.00014 -0.00014 2.04396 R10 2.62290 -0.00008 0.00000 -0.00020 -0.00020 2.62271 R11 3.62754 0.00006 0.00000 0.00049 0.00049 3.62804 R12 2.04410 -0.00005 0.00000 -0.00014 -0.00014 2.04396 A1 2.10232 -0.00001 0.00000 -0.00010 -0.00010 2.10222 A2 2.09864 -0.00002 0.00000 -0.00018 -0.00018 2.09845 A3 2.08223 0.00004 0.00000 0.00028 0.00028 2.08251 A4 2.08950 0.00004 0.00000 0.00026 0.00026 2.08976 A5 2.09684 -0.00002 0.00000 -0.00013 -0.00013 2.09671 A6 2.09684 -0.00002 0.00000 -0.00013 -0.00013 2.09671 A7 2.10232 -0.00001 0.00000 -0.00010 -0.00010 2.10222 A8 2.09864 -0.00002 0.00000 -0.00018 -0.00018 2.09845 A9 2.08223 0.00004 0.00000 0.00028 0.00028 2.08251 A10 2.07642 -0.00003 0.00000 -0.00021 -0.00021 2.07622 A11 2.10569 0.00001 0.00000 0.00008 0.00008 2.10577 A12 2.10108 0.00002 0.00000 0.00012 0.00012 2.10120 A13 2.11939 0.00004 0.00000 0.00035 0.00035 2.11974 A14 2.08190 -0.00002 0.00000 -0.00017 -0.00017 2.08172 A15 2.08190 -0.00002 0.00000 -0.00017 -0.00017 2.08172 A16 2.07642 -0.00003 0.00000 -0.00021 -0.00021 2.07622 A17 2.10569 0.00001 0.00000 0.00008 0.00008 2.10577 A18 2.10108 0.00002 0.00000 0.00012 0.00012 2.10120 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 0.000634 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-1.099189D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3911 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.3918 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0835 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3911 -DE/DX = -0.0001 ! ! R5 R(2,11) 1.083 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3918 -DE/DX = 0.0 ! ! R7 R(3,10) 1.0835 -DE/DX = 0.0 ! ! R8 R(4,5) 1.388 -DE/DX = -0.0001 ! ! R9 R(4,9) 1.0817 -DE/DX = 0.0 ! ! R10 R(5,6) 1.388 -DE/DX = -0.0001 ! ! R11 R(5,8) 1.9196 -DE/DX = 0.0001 ! ! R12 R(6,7) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.4539 -DE/DX = 0.0 ! ! A2 A(2,1,12) 120.2429 -DE/DX = 0.0 ! ! A3 A(6,1,12) 119.3032 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.7195 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.1402 -DE/DX = 0.0 ! ! A6 A(3,2,11) 120.1402 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.4539 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.2429 -DE/DX = 0.0 ! ! A9 A(4,3,10) 119.3032 -DE/DX = 0.0 ! ! A10 A(3,4,5) 118.9702 -DE/DX = 0.0 ! ! A11 A(3,4,9) 120.6469 -DE/DX = 0.0 ! ! A12 A(5,4,9) 120.3829 -DE/DX = 0.0 ! ! A13 A(4,5,6) 121.4324 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.2838 -DE/DX = 0.0 ! ! A15 A(6,5,8) 119.2838 -DE/DX = 0.0 ! ! A16 A(1,6,5) 118.9702 -DE/DX = 0.0 ! ! A17 A(1,6,7) 120.6469 -DE/DX = 0.0 ! ! A18 A(5,6,7) 120.3829 -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 -0.637332D+00 -0.161994D+01 -0.540352D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.367964D+00 0.935270D+00 0.311973D+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 0.115508D+03 0.171165D+02 0.190447D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.552400D+02 0.818572D+01 0.910784D+01 zx -0.145223D+02 -0.215198D+01 -0.239440D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.987392D+02 0.146316D+02 0.162799D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05794628 -0.00000000 -0.03110205 6 2.33126666 -0.00000000 1.28883012 6 4.60458703 -0.00000000 -0.03110205 6 4.61898365 -0.00000000 -2.66109641 6 2.33126666 -0.00000000 -3.94405322 6 0.04354967 -0.00000000 -2.66109641 1 -1.72072096 -0.00000000 -3.69342670 35 2.33126666 -0.00000000 -7.57159758 1 6.38325427 -0.00000000 -3.69342670 1 6.38456617 -0.00000000 0.98075775 1 2.33126666 -0.00000000 3.33549087 1 -1.72203286 -0.00000000 0.98075775 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-0-1\Freq\RB3LYP\6-311+G(2d,p)\C6H5Br1\ESSELMAN\13-May -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C6H5Br bromobenzene\\0,1\C,0.0295854007,0.,0.0183264287\ C,0.0261803565,0.,1.4093847641\C,1.2325747352,0.,2.101965077\C,2.44166 012,0.,1.4126962315\C,2.4243108826,0.,0.0248234593\C,1.2310524234,0.,- 0.684137807\H,1.2373437828,0.,-1.765812183\Br,4.0867452042,0.,-0.93498 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WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 11 minutes 1.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.3 seconds. File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 09:35:01 2025.