Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/406781/Gau-1370199.inp" -scrdir="/scratch/webmo-1704971/406781/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1370200. 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 21-Sep-2026 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 2 ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 O 2 B13 1 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.4245 B7 1.4245 B8 1.09 B9 1.09 B10 1.09 B11 1.91 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 119.99998 A4 120.00001 A5 120. A6 119.99998 A7 119.99998 A8 120.00002 A9 119.99998 A10 119.99998 A11 120.00002 A12 120. A13 109.47125 A14 109.47122 A15 109.47122 D1 -180. D2 180. D3 0. D4 0. D5 0. D6 180. D7 180. D8 180. D9 180. D10 180. D11 180. D12 -180. D13 -59.99995 D14 59.99995 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,15) 1.09 estimate D2E/DX2 ! ! R3 R(1,16) 1.09 estimate D2E/DX2 ! ! R4 R(1,17) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,14) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.4245 estimate D2E/DX2 ! ! R8 R(3,8) 1.4245 estimate D2E/DX2 ! ! R9 R(4,5) 1.4245 estimate D2E/DX2 ! ! R10 R(4,13) 1.09 estimate D2E/DX2 ! ! R11 R(5,6) 1.4245 estimate D2E/DX2 ! ! R12 R(5,12) 1.91 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,11) 1.09 estimate D2E/DX2 ! ! R15 R(7,8) 1.4245 estimate D2E/DX2 ! ! R16 R(7,10) 1.09 estimate D2E/DX2 ! ! R17 R(8,9) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(15,1,16) 109.4713 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4713 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4711 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,14) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A12 A(4,3,8) 120.0 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.0 estimate D2E/DX2 ! ! A15 A(5,4,13) 120.0 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A17 A(4,5,12) 120.0 estimate D2E/DX2 ! ! A18 A(6,5,12) 120.0 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A21 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.0 estimate D2E/DX2 ! ! A23 A(6,7,10) 120.0 estimate D2E/DX2 ! ! A24 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A25 A(3,8,7) 120.0 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.0 estimate D2E/DX2 ! ! A27 A(7,8,9) 120.0 estimate D2E/DX2 ! ! D1 D(15,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(15,1,2,14) 0.0 estimate D2E/DX2 ! ! D3 D(16,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(16,1,2,14) 120.0 estimate D2E/DX2 ! ! D5 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,14) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(14,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D12 D(2,3,4,13) 0.0 estimate D2E/DX2 ! ! D13 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D16 D(2,3,8,9) 0.0 estimate D2E/DX2 ! ! D17 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D18 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D22 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D23 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D24 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D25 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D26 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D27 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D28 D(5,6,7,10) 180.0 estimate D2E/DX2 ! ! D29 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D30 D(11,6,7,10) 0.0 estimate D2E/DX2 ! ! D31 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D32 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D33 D(10,7,8,3) 180.0 estimate D2E/DX2 ! ! D34 D(10,7,8,9) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 88 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.333679 0.000000 2.310000 4 6 0 1.333679 0.000000 3.734500 5 6 0 2.567333 0.000000 4.446750 6 6 0 3.800986 0.000000 3.734499 7 6 0 3.800986 0.000000 2.309999 8 6 0 2.567333 0.000000 1.597750 9 1 0 2.567333 0.000000 0.507750 10 1 0 4.744953 0.000000 1.764999 11 1 0 4.744953 0.000000 4.279499 12 35 0 2.567334 0.000000 6.356750 13 1 0 0.389712 0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027662 0.000000 -0.363333 16 1 0 0.513832 0.889981 -0.363333 17 1 0 0.513832 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134665 3.878195 2.467307 1.424501 0.000000 6 C 5.328600 4.389000 2.849001 2.467307 1.424500 7 C 4.447875 3.878195 2.467307 2.849001 2.467306 8 C 3.023905 2.567982 1.424501 2.467307 2.849000 9 H 2.617061 2.767081 2.184035 3.454536 3.939000 10 H 5.062588 4.750285 3.454535 3.939000 3.454535 11 H 6.389734 5.479000 3.939000 3.454535 2.184033 12 Br 6.855616 5.458230 4.230613 2.897947 1.910000 13 H 4.297208 2.767081 2.184034 1.089999 2.184034 14 O 2.441460 1.275000 2.441460 2.892649 4.316193 15 H 1.090000 2.163045 3.566881 4.729500 6.005072 16 H 1.090000 2.163046 2.934438 4.272757 5.305265 17 H 1.090000 2.163046 2.934438 4.272757 5.305265 6 7 8 9 10 6 C 0.000000 7 C 1.424500 0.000000 8 C 2.467306 1.424500 0.000000 9 H 3.454535 2.184034 1.090000 0.000000 10 H 2.184034 1.089999 2.184033 2.514499 0.000000 11 H 1.089999 2.184034 3.454535 4.355241 2.514500 12 Br 2.897947 4.230613 4.759000 5.849000 5.081948 13 H 3.454535 3.939000 3.454536 4.355242 5.028999 14 O 5.146351 4.906958 3.717006 4.033372 5.863663 15 H 6.333093 5.519289 4.095099 3.699023 6.152469 16 H 5.328197 4.329452 2.975698 2.401608 4.819155 17 H 5.328197 4.329452 2.975698 2.401608 4.819155 11 12 13 14 15 11 H 0.000000 12 Br 3.009484 0.000000 13 H 4.355241 3.009485 0.000000 14 O 6.215367 5.562927 2.578784 0.000000 15 H 7.408035 7.621253 4.854364 2.541985 0.000000 16 H 6.344316 7.082969 4.728993 3.140998 1.779963 17 H 6.344316 7.082969 4.728993 3.140998 1.779963 16 17 16 H 0.000000 17 H 1.779962 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.896879 3.751928 -0.000000 2 6 0 -1.896879 2.211929 -0.000000 3 6 0 -0.563200 1.441929 -0.000000 4 6 0 -0.563200 0.017429 0.000000 5 6 0 0.670454 -0.694821 0.000000 6 6 0 1.904107 0.017429 -0.000000 7 6 0 1.904107 1.441929 -0.000000 8 6 0 0.670454 2.154179 -0.000000 9 1 0 0.670454 3.244179 -0.000000 10 1 0 2.848074 1.986929 -0.000000 11 1 0 2.848074 -0.527571 -0.000000 12 35 0 0.670454 -2.604821 0.000000 13 1 0 -1.507167 -0.527571 0.000000 14 8 0 -3.001061 1.574429 0.000000 15 1 0 -2.924540 4.115262 -0.000000 16 1 0 -1.383047 4.115262 0.889981 17 1 0 -1.383047 4.115262 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9900422 0.4494538 0.3674976 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 682.1704446118 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 2.11D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 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 (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") Virtual (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.53686747 A.U. after 14 cycles NFock= 14 Conv=0.83D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.83037 -62.48450 -56.30443 -56.30043 -56.30031 Alpha occ. eigenvalues -- -19.12530 -10.28793 -10.25731 -10.22017 -10.21683 Alpha occ. eigenvalues -- -10.21364 -10.21314 -10.21293 -10.19106 -8.70293 Alpha occ. eigenvalues -- -6.53422 -6.52141 -6.52106 -2.64455 -2.64080 Alpha occ. eigenvalues -- -2.64060 -2.63036 -2.63034 -1.02452 -0.88429 Alpha occ. eigenvalues -- -0.82351 -0.78257 -0.75754 -0.73673 -0.64907 Alpha occ. eigenvalues -- -0.62236 -0.56119 -0.52969 -0.48859 -0.47599 Alpha occ. eigenvalues -- -0.46133 -0.45735 -0.44139 -0.42895 -0.41059 Alpha occ. eigenvalues -- -0.40264 -0.38396 -0.37483 -0.36587 -0.32898 Alpha occ. eigenvalues -- -0.30413 -0.28009 -0.26843 -0.26211 Alpha virt. eigenvalues -- -0.08772 -0.04856 -0.02564 -0.00767 -0.00217 Alpha virt. eigenvalues -- 0.00597 0.01636 0.03326 0.03662 0.03677 Alpha virt. eigenvalues -- 0.04573 0.05298 0.05761 0.06380 0.07433 Alpha virt. eigenvalues -- 0.07474 0.08240 0.08738 0.09796 0.09976 Alpha virt. eigenvalues -- 0.10564 0.11491 0.11885 0.12632 0.12675 Alpha virt. eigenvalues -- 0.13979 0.14243 0.15169 0.15274 0.15654 Alpha virt. eigenvalues -- 0.16722 0.17044 0.17471 0.18089 0.18229 Alpha virt. eigenvalues -- 0.18964 0.19928 0.20664 0.20747 0.21010 Alpha virt. eigenvalues -- 0.22010 0.22384 0.23178 0.24050 0.24450 Alpha virt. eigenvalues -- 0.24890 0.25542 0.26407 0.26881 0.28204 Alpha virt. eigenvalues -- 0.28950 0.29058 0.29792 0.30677 0.32274 Alpha virt. eigenvalues -- 0.32883 0.33519 0.35289 0.37735 0.38122 Alpha virt. eigenvalues -- 0.39476 0.40603 0.41496 0.41879 0.42699 Alpha virt. eigenvalues -- 0.43359 0.44942 0.45798 0.48196 0.49482 Alpha virt. eigenvalues -- 0.49795 0.50905 0.51668 0.51761 0.53458 Alpha virt. eigenvalues -- 0.53593 0.54598 0.55317 0.56398 0.57969 Alpha virt. eigenvalues -- 0.58629 0.58956 0.60518 0.60909 0.61375 Alpha virt. eigenvalues -- 0.61593 0.63788 0.64090 0.65269 0.65772 Alpha virt. eigenvalues -- 0.67256 0.68491 0.68513 0.69472 0.70190 Alpha virt. eigenvalues -- 0.72687 0.73284 0.75534 0.76132 0.76685 Alpha virt. eigenvalues -- 0.77626 0.77857 0.78713 0.80688 0.81513 Alpha virt. eigenvalues -- 0.82775 0.83674 0.85957 0.86918 0.88407 Alpha virt. eigenvalues -- 0.89860 0.93612 0.96956 0.98604 0.99938 Alpha virt. eigenvalues -- 1.02205 1.03705 1.04936 1.07564 1.10493 Alpha virt. eigenvalues -- 1.10936 1.11375 1.13562 1.14502 1.15142 Alpha virt. eigenvalues -- 1.15148 1.17429 1.21728 1.23033 1.23512 Alpha virt. eigenvalues -- 1.25746 1.26542 1.27168 1.27409 1.29315 Alpha virt. eigenvalues -- 1.29450 1.29698 1.30170 1.32698 1.36604 Alpha virt. eigenvalues -- 1.42935 1.43658 1.46482 1.48954 1.49677 Alpha virt. eigenvalues -- 1.51083 1.55585 1.56914 1.61971 1.61976 Alpha virt. eigenvalues -- 1.65948 1.68062 1.69062 1.72491 1.76243 Alpha virt. eigenvalues -- 1.77477 1.79030 1.81505 1.82585 1.85038 Alpha virt. eigenvalues -- 1.88169 1.89143 1.91870 1.93687 1.96725 Alpha virt. eigenvalues -- 1.97470 2.00445 2.06374 2.09157 2.14116 Alpha virt. eigenvalues -- 2.15292 2.20991 2.21118 2.22826 2.24691 Alpha virt. eigenvalues -- 2.29578 2.33005 2.35682 2.36398 2.40609 Alpha virt. eigenvalues -- 2.45186 2.50545 2.54481 2.57970 2.59209 Alpha virt. eigenvalues -- 2.60110 2.62042 2.65452 2.69605 2.73230 Alpha virt. eigenvalues -- 2.74365 2.76364 2.76867 2.78257 2.80577 Alpha virt. eigenvalues -- 2.82841 2.84321 2.89014 2.91206 2.97074 Alpha virt. eigenvalues -- 2.99425 3.04233 3.07505 3.08882 3.10295 Alpha virt. eigenvalues -- 3.12372 3.13869 3.17202 3.18302 3.24741 Alpha virt. eigenvalues -- 3.27023 3.28203 3.29207 3.31192 3.32031 Alpha virt. eigenvalues -- 3.34466 3.35689 3.38170 3.38625 3.40105 Alpha virt. eigenvalues -- 3.44798 3.45593 3.48349 3.50817 3.51576 Alpha virt. eigenvalues -- 3.52709 3.53912 3.55045 3.56534 3.56768 Alpha virt. eigenvalues -- 3.58465 3.60362 3.61205 3.64976 3.65557 Alpha virt. eigenvalues -- 3.70933 3.71595 3.74267 3.75269 3.79246 Alpha virt. eigenvalues -- 3.83413 3.85763 3.87804 3.90521 3.95759 Alpha virt. eigenvalues -- 3.99526 4.01325 4.07154 4.13828 4.19188 Alpha virt. eigenvalues -- 4.26839 4.29803 4.38075 4.49275 4.56058 Alpha virt. eigenvalues -- 4.68893 4.78600 5.05546 5.12057 5.32313 Alpha virt. eigenvalues -- 5.89784 6.18315 6.23429 6.23765 6.39415 Alpha virt. eigenvalues -- 6.41715 6.79733 6.85503 6.96907 7.01744 Alpha virt. eigenvalues -- 7.24407 7.25043 7.55434 7.68678 7.86853 Alpha virt. eigenvalues -- 23.62543 23.83058 23.89145 23.92829 23.96934 Alpha virt. eigenvalues -- 24.01320 24.06652 24.10849 48.10431 50.00263 Alpha virt. eigenvalues -- 289.76151 289.89631 290.096751020.94360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.766724 -0.489827 0.204185 -0.106751 0.005509 -0.054347 2 C -0.489827 6.727006 -1.375686 0.182915 -0.089725 0.158035 3 C 0.204185 -1.375686 7.299399 -0.442841 -0.064754 -0.251028 4 C -0.106751 0.182915 -0.442841 8.374531 -0.855547 -0.262262 5 C 0.005509 -0.089725 -0.064754 -0.855547 6.537062 0.095708 6 C -0.054347 0.158035 -0.251028 -0.262262 0.095708 6.332444 7 C -0.049449 0.179189 -0.036596 -0.312409 0.151986 0.140429 8 C 0.042144 0.127089 0.020278 -1.095518 0.022172 -0.252925 9 H -0.019730 0.027475 -0.095363 0.010839 0.002119 0.019768 10 H 0.001316 0.001537 0.024383 0.003213 0.012361 -0.048018 11 H 0.000403 0.000438 -0.005549 -0.001626 -0.095113 0.451064 12 Br 0.003076 -0.004626 0.034646 0.093015 -0.105434 0.049805 13 H 0.008759 -0.000557 -0.051092 0.481855 -0.111503 -0.000861 14 O -0.031018 0.319466 -0.071564 0.054590 0.053631 -0.010218 15 H 0.421715 -0.025867 -0.012272 0.001037 0.001132 -0.000102 16 H 0.382459 -0.015793 -0.014147 0.008990 -0.001546 0.001111 17 H 0.382459 -0.015793 -0.014147 0.008990 -0.001546 0.001111 7 8 9 10 11 12 1 C -0.049449 0.042144 -0.019730 0.001316 0.000403 0.003076 2 C 0.179189 0.127089 0.027475 0.001537 0.000438 -0.004626 3 C -0.036596 0.020278 -0.095363 0.024383 -0.005549 0.034646 4 C -0.312409 -1.095518 0.010839 0.003213 -0.001626 0.093015 5 C 0.151986 0.022172 0.002119 0.012361 -0.095113 -0.105434 6 C 0.140429 -0.252925 0.019768 -0.048018 0.451064 0.049805 7 C 5.810444 -0.035995 -0.005921 0.395146 -0.048177 0.053848 8 C -0.035995 7.703172 0.388044 -0.052471 0.033646 0.004807 9 H -0.005921 0.388044 0.570155 -0.004221 -0.000315 -0.000018 10 H 0.395146 -0.052471 -0.004221 0.567899 -0.004739 -0.000222 11 H -0.048177 0.033646 -0.000315 -0.004739 0.548498 -0.003677 12 Br 0.053848 0.004807 -0.000018 -0.000222 -0.003677 34.910087 13 H -0.008867 0.016826 -0.000266 0.000045 0.000027 -0.005024 14 O 0.002935 -0.101207 0.000213 0.000017 -0.000001 0.002310 15 H -0.000237 -0.004333 0.000131 -0.000001 -0.000000 -0.000021 16 H 0.009150 -0.006752 -0.000521 -0.000001 -0.000000 -0.000022 17 H 0.009150 -0.006752 -0.000521 -0.000001 -0.000000 -0.000022 13 14 15 16 17 1 C 0.008759 -0.031018 0.421715 0.382459 0.382459 2 C -0.000557 0.319466 -0.025867 -0.015793 -0.015793 3 C -0.051092 -0.071564 -0.012272 -0.014147 -0.014147 4 C 0.481855 0.054590 0.001037 0.008990 0.008990 5 C -0.111503 0.053631 0.001132 -0.001546 -0.001546 6 C -0.000861 -0.010218 -0.000102 0.001111 0.001111 7 C -0.008867 0.002935 -0.000237 0.009150 0.009150 8 C 0.016826 -0.101207 -0.004333 -0.006752 -0.006752 9 H -0.000266 0.000213 0.000131 -0.000521 -0.000521 10 H 0.000045 0.000017 -0.000001 -0.000001 -0.000001 11 H 0.000027 -0.000001 -0.000000 -0.000000 -0.000000 12 Br -0.005024 0.002310 -0.000021 -0.000022 -0.000022 13 H 0.500215 0.009596 -0.000028 -0.000014 -0.000014 14 O 0.009596 8.225302 0.002835 0.002222 0.002222 15 H -0.000028 0.002835 0.501038 -0.021271 -0.021271 16 H -0.000014 0.002222 -0.021271 0.546043 -0.032551 17 H -0.000014 0.002222 -0.021271 -0.032551 0.546043 Mulliken charges: 1 1 C -0.467629 2 C 0.294723 3 C 0.852148 4 C -0.143019 5 C 0.443489 6 C -0.369715 7 C -0.254625 8 C -0.802226 9 H 0.108132 10 H 0.103756 11 H 0.125122 12 Br -0.032528 13 H 0.160903 14 O -0.461331 15 H 0.157516 16 H 0.142642 17 H 0.142642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.024829 2 C 0.294723 3 C 0.852148 4 C 0.017884 5 C 0.443489 6 C -0.244593 7 C -0.150869 8 C -0.694094 12 Br -0.032528 14 O -0.461331 Electronic spatial extent (au): = 2690.1018 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.1567 Y= 2.7128 Z= 0.0000 Tot= 4.1622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -77.5085 YY= -60.3365 ZZ= -73.8512 XY= 2.4943 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9431 YY= 10.2289 ZZ= -3.2858 XY= 2.4943 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 67.3030 YYY= -39.0600 ZZZ= -0.0000 XYY= -4.8740 XXY= -32.2217 XXZ= -0.0000 XZZ= -0.4519 YZZ= -25.7505 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1163.9035 YYYY= -1874.5971 ZZZZ= -92.4873 XXXY= 401.8100 XXXZ= 0.0000 YYYX= 290.8497 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -501.8021 XXZZ= -200.9317 YYZZ= -363.8612 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 109.5645 N-N= 6.821704446118D+02 E-N=-8.411260308013D+03 KE= 2.953318202809D+03 Symmetry A' KE= 2.564799464737D+03 Symmetry A" KE= 3.885187380714D+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 -0.001321220 -0.000000000 0.018475675 2 6 -0.051299693 0.000000000 0.039282254 3 6 0.001849959 0.000000000 -0.005226563 4 6 0.019138931 0.000000000 -0.000950693 5 6 -0.003765548 -0.000000000 -0.036680136 6 6 -0.015674509 -0.000000000 -0.010200560 7 6 -0.024073020 -0.000000000 0.011673408 8 6 0.005631967 0.000000000 0.022831728 9 1 0.001319834 0.000000000 0.006363371 10 1 -0.004147354 0.000000000 0.003508289 11 1 -0.004997965 0.000000000 -0.002575640 12 35 0.000126724 -0.000000000 -0.001809660 13 1 0.004028201 0.000000000 -0.005165092 14 8 0.068466775 0.000000000 -0.037690273 15 1 0.001212617 -0.000000000 0.002825541 16 1 0.001752151 -0.000088226 -0.002330822 17 1 0.001752151 0.000088226 -0.002330822 ------------------------------------------------------------------- Cartesian Forces: Max 0.068466775 RMS 0.016673458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078139171 RMS 0.012691653 Search for a local minimum. Step number 1 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01295 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07243 0.07243 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17771 0.22000 0.23475 0.23491 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38490 0.38679 Eigenvalues --- 0.41790 0.41790 0.41790 0.41790 0.74643 RFO step: Lambda=-2.40562634D-02 EMin= 2.36825613D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05491707 RMS(Int)= 0.00035250 Iteration 2 RMS(Cart)= 0.00062674 RMS(Int)= 0.00003169 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00003169 ClnCor: largest displacement from symmetrization is 7.12D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01664 0.00000 -0.05381 -0.05381 2.85637 R2 2.05980 -0.00209 0.00000 -0.00560 -0.00560 2.05420 R3 2.05980 0.00153 0.00000 0.00411 0.00411 2.06392 R4 2.05980 0.00153 0.00000 0.00411 0.00411 2.06392 R5 2.91018 -0.02692 0.00000 -0.08706 -0.08706 2.82312 R6 2.40940 -0.07814 0.00000 -0.10142 -0.10142 2.30799 R7 2.69191 -0.02704 0.00000 -0.06093 -0.06095 2.63096 R8 2.69192 -0.02356 0.00000 -0.05297 -0.05301 2.63891 R9 2.69192 -0.03339 0.00000 -0.07565 -0.07563 2.61629 R10 2.05980 -0.00607 0.00000 -0.01631 -0.01631 2.04349 R11 2.69191 -0.02856 0.00000 -0.06497 -0.06493 2.62699 R12 3.60938 -0.00181 0.00000 -0.00897 -0.00897 3.60041 R13 2.69191 -0.03034 0.00000 -0.06890 -0.06888 2.62303 R14 2.05980 -0.00562 0.00000 -0.01509 -0.01509 2.04471 R15 2.69191 -0.03014 0.00000 -0.06811 -0.06813 2.62378 R16 2.05980 -0.00535 0.00000 -0.01436 -0.01436 2.04544 R17 2.05980 -0.00636 0.00000 -0.01710 -0.01710 2.04270 A1 1.91063 -0.00401 0.00000 -0.02162 -0.02154 1.88909 A2 1.91063 0.00283 0.00000 0.01529 0.01528 1.92591 A3 1.91063 0.00283 0.00000 0.01529 0.01528 1.92591 A4 1.91063 0.00064 0.00000 0.00367 0.00374 1.91438 A5 1.91063 0.00064 0.00000 0.00367 0.00374 1.91438 A6 1.91063 -0.00293 0.00000 -0.01630 -0.01640 1.89423 A7 2.09440 -0.00079 0.00000 -0.00290 -0.00290 2.09150 A8 2.09440 0.00232 0.00000 0.00845 0.00845 2.10284 A9 2.09440 -0.00152 0.00000 -0.00555 -0.00555 2.08884 A10 2.09440 -0.00814 0.00000 -0.03034 -0.03031 2.06408 A11 2.09440 0.00862 0.00000 0.03079 0.03082 2.12522 A12 2.09439 -0.00048 0.00000 -0.00045 -0.00051 2.09389 A13 2.09439 -0.00252 0.00000 -0.00970 -0.00970 2.08470 A14 2.09440 -0.00127 0.00000 -0.00891 -0.00891 2.08548 A15 2.09440 0.00379 0.00000 0.01861 0.01861 2.11300 A16 2.09440 0.00471 0.00000 0.01673 0.01680 2.11119 A17 2.09439 -0.00213 0.00000 -0.00753 -0.00757 2.08683 A18 2.09440 -0.00258 0.00000 -0.00920 -0.00923 2.08516 A19 2.09440 -0.00213 0.00000 -0.00952 -0.00946 2.08493 A20 2.09439 0.00079 0.00000 0.00326 0.00323 2.09762 A21 2.09440 0.00134 0.00000 0.00626 0.00623 2.10063 A22 2.09440 0.00091 0.00000 0.00375 0.00375 2.09814 A23 2.09440 -0.00145 0.00000 -0.00727 -0.00727 2.08712 A24 2.09439 0.00054 0.00000 0.00352 0.00352 2.09792 A25 2.09440 -0.00048 0.00000 -0.00082 -0.00088 2.09351 A26 2.09439 0.00160 0.00000 0.00779 0.00783 2.10222 A27 2.09440 -0.00112 0.00000 -0.00698 -0.00695 2.08745 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00006 0.00000 0.00061 0.00054 -1.04665 D4 2.09440 0.00006 0.00000 0.00061 0.00054 2.09494 D5 1.04720 -0.00006 0.00000 -0.00061 -0.00054 1.04665 D6 -2.09440 -0.00006 0.00000 -0.00061 -0.00054 -2.09494 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.078139 0.000450 NO RMS Force 0.012692 0.000300 NO Maximum Displacement 0.202919 0.001800 NO RMS Displacement 0.054911 0.001200 NO Predicted change in Energy=-1.265640D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019206 0.000000 0.059133 2 6 0 0.044986 0.000000 1.570440 3 6 0 1.353411 0.000000 2.291443 4 6 0 1.338986 0.000000 3.683614 5 6 0 2.537521 -0.000000 4.376651 6 6 0 3.753373 -0.000000 3.702710 7 6 0 3.764478 -0.000000 2.314706 8 6 0 2.570289 -0.000000 1.606404 9 1 0 2.590496 -0.000000 0.525640 10 1 0 4.710019 -0.000000 1.787886 11 1 0 4.682629 -0.000000 4.257001 12 35 0 2.521838 0.000000 6.281840 13 1 0 0.392248 0.000000 4.206149 14 8 0 -0.996802 0.000000 2.207882 15 1 0 -1.018880 0.000000 -0.263394 16 1 0 0.525152 0.886559 -0.329304 17 1 0 0.525152 -0.886559 -0.329304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511527 0.000000 3 C 2.600637 1.493928 0.000000 4 C 3.857290 2.477890 1.392246 0.000000 5 C 4.998287 3.753339 2.397959 1.384481 0.000000 6 C 5.217246 4.277699 2.784150 2.414463 1.390142 7 C 4.372033 3.793224 2.411179 2.785125 2.399384 8 C 2.983634 2.525559 1.396449 2.414728 2.770441 9 H 2.613266 2.751586 2.156024 3.396922 3.851375 10 H 4.999231 4.670097 3.394169 3.867512 3.379564 11 H 6.274520 5.359602 3.866149 3.392450 2.148442 12 Br 6.707105 5.322790 4.157943 2.854807 1.905254 13 H 4.163761 2.658488 2.142413 1.081368 2.152038 14 O 2.376846 1.221333 2.351698 2.762914 4.146685 15 H 1.087035 2.120084 3.486396 4.597652 5.846196 16 H 1.092177 2.150714 2.887960 4.189490 5.194384 17 H 1.092177 2.150714 2.887960 4.189490 5.194384 6 7 8 9 10 6 C 0.000000 7 C 1.388048 0.000000 8 C 2.407112 1.388445 0.000000 9 H 3.383202 2.139857 1.080952 0.000000 10 H 2.140496 1.082398 2.147412 2.466909 0.000000 11 H 1.082014 2.148374 3.389342 4.277858 2.469267 12 Br 2.858075 4.157200 4.675688 5.756610 4.998376 13 H 3.398619 3.866458 3.391540 4.287009 4.948853 14 O 4.979827 4.762478 3.617446 3.962151 5.722255 15 H 6.205189 5.433885 4.047008 3.694613 6.085066 16 H 5.240661 4.274343 2.952209 2.404696 4.773006 17 H 5.240661 4.274343 2.952209 2.404696 4.773006 11 12 13 14 15 11 H 0.000000 12 Br 2.961248 0.000000 13 H 4.290682 2.973827 0.000000 14 O 6.037783 5.383119 2.433626 0.000000 15 H 7.276068 7.441558 4.687014 2.471374 0.000000 16 H 6.253382 6.962756 4.623201 3.088631 1.781674 17 H 6.253382 6.962756 4.623201 3.088631 1.781674 16 17 16 H 0.000000 17 H 1.773117 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.516040 2.136438 0.000000 2 6 0 2.010857 1.998093 0.000000 3 6 0 1.389374 0.639572 0.000000 4 6 0 0.000000 0.550200 0.000000 5 6 0 -0.601784 -0.696653 -0.000000 6 6 0 0.160899 -1.858896 -0.000000 7 6 0 1.545870 -1.766523 -0.000000 8 6 0 2.163201 -0.522867 -0.000000 9 1 0 3.242465 -0.462469 -0.000000 10 1 0 2.141695 -2.670171 -0.000000 11 1 0 -0.322594 -2.826878 -0.000000 12 35 0 -2.502844 -0.823006 -0.000000 13 1 0 -0.591642 1.455361 0.000000 14 8 0 1.297544 2.989476 0.000000 15 1 0 3.760302 3.195674 0.000000 16 1 0 3.941104 1.660849 0.886559 17 1 0 3.941104 1.660849 -0.886559 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0653313 0.4715469 0.3848235 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 696.5472587949 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.60D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406781/Gau-1370200.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.731695 0.000000 0.000000 0.681632 Ang= 85.94 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54932153 A.U. after 13 cycles NFock= 13 Conv=0.23D-08 -V/T= 2.0015 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 -0.000081396 -0.000000000 0.002129018 2 6 -0.012121401 0.000000000 0.007731081 3 6 0.001607112 -0.000000000 -0.006808754 4 6 0.001734642 -0.000000000 0.006381994 5 6 -0.001212569 0.000000000 -0.005140643 6 6 0.002456958 0.000000000 0.002452464 7 6 -0.000202770 0.000000000 -0.001125082 8 6 0.000741808 -0.000000000 0.001196175 9 1 0.000210443 -0.000000000 -0.000376786 10 1 0.000537424 -0.000000000 -0.000080059 11 1 -0.000052142 0.000000000 0.000118788 12 35 0.000197042 0.000000000 0.003936766 13 1 -0.000406537 -0.000000000 -0.001249393 14 8 0.005551394 -0.000000000 -0.005367381 15 1 -0.000063529 -0.000000000 -0.000731465 16 1 0.000551761 -0.000482546 -0.001533361 17 1 0.000551761 0.000482546 -0.001533361 ------------------------------------------------------------------- Cartesian Forces: Max 0.012121401 RMS 0.002906579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007536497 RMS 0.001522148 Search for a local minimum. Step number 2 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-02 DEPred=-1.27D-02 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8560D-01 Trust test= 9.84D-01 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01294 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07107 0.07304 0.15835 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.17785 0.21986 0.23343 0.23535 Eigenvalues --- 0.24714 0.25000 0.25000 0.25095 0.28510 Eigenvalues --- 0.29810 0.34792 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34891 0.38360 0.38427 Eigenvalues --- 0.41573 0.41790 0.41790 0.46356 0.70279 RFO step: Lambda=-5.63663437D-04 EMin= 2.36825613D-03 Quartic linear search produced a step of -0.00643. Iteration 1 RMS(Cart)= 0.00736285 RMS(Int)= 0.00002462 Iteration 2 RMS(Cart)= 0.00004205 RMS(Int)= 0.00000840 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000840 ClnCor: largest displacement from symmetrization is 1.61D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85637 0.00165 0.00035 0.00399 0.00434 2.86071 R2 2.05420 0.00028 0.00004 0.00061 0.00065 2.05485 R3 2.06392 0.00041 -0.00003 0.00130 0.00127 2.06519 R4 2.06392 0.00041 -0.00003 0.00130 0.00127 2.06519 R5 2.82312 0.00458 0.00056 0.01309 0.01365 2.83677 R6 2.30799 -0.00754 0.00065 -0.01321 -0.01256 2.29543 R7 2.63096 0.00472 0.00039 0.00934 0.00973 2.64070 R8 2.63891 0.00144 0.00034 0.00181 0.00215 2.64106 R9 2.61629 0.00001 0.00049 -0.00238 -0.00189 2.61440 R10 2.04349 -0.00025 0.00010 -0.00123 -0.00113 2.04236 R11 2.62699 0.00071 0.00042 -0.00046 -0.00005 2.62694 R12 3.60041 0.00393 0.00006 0.02163 0.02169 3.62209 R13 2.62303 0.00176 0.00044 0.00188 0.00232 2.62535 R14 2.04471 0.00002 0.00010 -0.00044 -0.00034 2.04437 R15 2.62378 0.00156 0.00044 0.00151 0.00195 2.62573 R16 2.04544 0.00051 0.00009 0.00099 0.00108 2.04652 R17 2.04270 0.00038 0.00011 0.00053 0.00064 2.04335 A1 1.88909 0.00054 0.00014 0.00387 0.00397 1.89306 A2 1.92591 0.00158 -0.00010 0.00968 0.00956 1.93547 A3 1.92591 0.00158 -0.00010 0.00968 0.00956 1.93547 A4 1.91438 -0.00084 -0.00002 -0.00386 -0.00391 1.91046 A5 1.91438 -0.00084 -0.00002 -0.00386 -0.00391 1.91046 A6 1.89423 -0.00203 0.00011 -0.01552 -0.01543 1.87880 A7 2.09150 -0.00269 0.00002 -0.01074 -0.01073 2.08077 A8 2.10284 -0.00060 -0.00005 -0.00209 -0.00214 2.10070 A9 2.08884 0.00328 0.00004 0.01283 0.01287 2.10171 A10 2.06408 -0.00054 0.00019 -0.00324 -0.00305 2.06103 A11 2.12522 0.00286 -0.00020 0.01224 0.01204 2.13725 A12 2.09389 -0.00231 0.00000 -0.00900 -0.00899 2.08490 A13 2.08470 0.00079 0.00006 0.00333 0.00339 2.08809 A14 2.08548 -0.00171 0.00006 -0.01029 -0.01023 2.07525 A15 2.11300 0.00092 -0.00012 0.00696 0.00684 2.11984 A16 2.11119 0.00101 -0.00011 0.00434 0.00422 2.11542 A17 2.08683 -0.00009 0.00005 -0.00050 -0.00045 2.08638 A18 2.08516 -0.00092 0.00006 -0.00384 -0.00377 2.08139 A19 2.08493 -0.00110 0.00006 -0.00573 -0.00567 2.07926 A20 2.09762 0.00042 -0.00002 0.00200 0.00198 2.09961 A21 2.10063 0.00068 -0.00004 0.00373 0.00369 2.10432 A22 2.09814 0.00070 -0.00002 0.00298 0.00296 2.10110 A23 2.08712 -0.00055 0.00005 -0.00288 -0.00284 2.08429 A24 2.09792 -0.00016 -0.00002 -0.00010 -0.00012 2.09780 A25 2.09351 0.00091 0.00001 0.00408 0.00409 2.09760 A26 2.10222 -0.00025 -0.00005 -0.00050 -0.00056 2.10166 A27 2.08745 -0.00066 0.00004 -0.00357 -0.00353 2.08392 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04665 0.00025 -0.00000 0.00344 0.00345 -1.04321 D4 2.09494 0.00025 -0.00000 0.00344 0.00345 2.09838 D5 1.04665 -0.00025 0.00000 -0.00344 -0.00345 1.04321 D6 -2.09494 -0.00025 0.00000 -0.00344 -0.00345 -2.09838 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.007536 0.000450 NO RMS Force 0.001522 0.000300 NO Maximum Displacement 0.024093 0.001800 NO RMS Displacement 0.007341 0.001200 NO Predicted change in Energy=-2.829549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011578 0.000000 0.059555 2 6 0 0.032237 0.000000 1.573237 3 6 0 1.352254 0.000000 2.288088 4 6 0 1.343733 0.000000 3.685458 5 6 0 2.542007 -0.000000 4.376945 6 6 0 3.760088 -0.000000 3.707090 7 6 0 3.767975 -0.000000 2.317835 8 6 0 2.573347 -0.000000 1.608250 9 1 0 2.598063 -0.000000 0.527239 10 1 0 4.714285 -0.000000 1.791224 11 1 0 4.688430 -0.000000 4.262556 12 35 0 2.527048 0.000000 6.293617 13 1 0 0.394418 0.000000 4.202051 14 8 0 -1.007388 0.000000 2.201447 15 1 0 -1.024425 0.000000 -0.270728 16 1 0 0.520226 0.882154 -0.337185 17 1 0 0.520226 -0.882154 -0.337185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513823 0.000000 3 C 2.600725 1.501152 0.000000 4 C 3.862876 2.486262 1.397396 0.000000 5 C 5.004291 3.762941 2.403921 1.383479 0.000000 6 C 5.230281 4.295370 2.794858 2.416452 1.390118 7 C 4.382960 3.809221 2.415904 2.783405 2.396442 8 C 2.993512 2.541352 1.397587 2.413865 2.768873 9 H 2.628428 2.770844 2.156996 3.398190 3.850114 10 H 5.011400 4.687120 3.398548 3.866361 3.377092 11 H 6.287938 5.377041 3.876673 3.394119 2.149469 12 Br 6.722433 5.339107 4.174254 2.864040 1.916730 13 H 4.160149 2.653647 2.140258 1.080771 2.154698 14 O 2.371918 1.214688 2.361232 2.780298 4.163051 15 H 1.087378 2.125262 3.492297 4.610811 5.858353 16 H 1.092850 2.160102 2.891803 4.199764 5.204692 17 H 1.092850 2.160102 2.891803 4.199764 5.204692 6 7 8 9 10 6 C 0.000000 7 C 1.389278 0.000000 8 C 2.411117 1.389477 0.000000 9 H 3.385521 2.138908 1.081293 0.000000 10 H 2.140336 1.082969 2.148742 2.464965 0.000000 11 H 1.081833 2.151553 3.393953 4.280447 2.471468 12 Br 2.865398 4.164942 4.685596 5.766815 5.005552 13 H 3.401870 3.864085 3.387556 4.284892 4.947054 14 O 4.999578 4.776781 3.629538 3.975205 5.736360 15 H 6.222106 5.446811 4.058882 3.709336 6.097904 16 H 5.256526 4.286630 2.962806 2.417195 4.785233 17 H 5.256526 4.286630 2.962806 2.417195 4.785233 11 12 13 14 15 11 H 0.000000 12 Br 2.965936 0.000000 13 H 4.294438 2.987098 0.000000 14 O 6.057269 5.407225 2.442842 0.000000 15 H 7.292968 7.463483 4.692427 2.472234 0.000000 16 H 6.269748 6.983771 4.625872 3.091352 1.780045 17 H 6.269748 6.983771 4.625872 3.091352 1.780045 16 17 16 H 0.000000 17 H 1.764308 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.508814 2.162305 0.000000 2 6 0 2.001540 2.021649 0.000000 3 6 0 1.393643 0.649090 0.000000 4 6 0 -0.000000 0.546746 0.000000 5 6 0 -0.594263 -0.702601 -0.000000 6 6 0 0.170098 -1.863712 -0.000000 7 6 0 1.555602 -1.761380 -0.000000 8 6 0 2.168195 -0.514233 -0.000000 9 1 0 3.247760 -0.453127 -0.000000 10 1 0 2.155614 -2.662938 -0.000000 11 1 0 -0.309983 -2.833188 -0.000000 12 35 0 -2.506082 -0.839717 -0.000000 13 1 0 -0.590264 1.452094 0.000000 14 8 0 1.292847 3.008169 0.000000 15 1 0 3.755882 3.221242 0.000000 16 1 0 3.944649 1.686729 0.882154 17 1 0 3.944649 1.686729 -0.882154 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0560209 0.4687003 0.3825952 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.9284435746 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.64D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406781/Gau-1370200.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999996 -0.000000 -0.000000 -0.002676 Ang= -0.31 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54963529 A.U. after 10 cycles NFock= 10 Conv=0.93D-08 -V/T= 2.0015 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 0.000520559 0.000000000 0.000100478 2 6 -0.001767446 0.000000000 0.000630890 3 6 0.001336798 -0.000000000 -0.001770457 4 6 0.000373345 0.000000000 0.001886343 5 6 -0.000989905 -0.000000000 -0.001234235 6 6 0.000929114 -0.000000000 0.001020208 7 6 -0.000017249 -0.000000000 -0.000315050 8 6 -0.000644613 0.000000000 0.000315995 9 1 0.000126648 -0.000000000 -0.000325756 10 1 0.000059448 -0.000000000 -0.000152508 11 1 -0.000006488 -0.000000000 -0.000015124 12 35 0.000040401 -0.000000000 0.000156906 13 1 -0.000451937 0.000000000 -0.000112442 14 8 0.000206343 -0.000000000 0.000582275 15 1 -0.000066710 -0.000000000 -0.000241912 16 1 0.000175845 -0.000044456 -0.000262806 17 1 0.000175845 0.000044456 -0.000262806 ------------------------------------------------------------------- Cartesian Forces: Max 0.001886343 RMS 0.000602044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301730 RMS 0.000334078 Search for a local minimum. Step number 3 out of a maximum of 88 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= -3.14D-04 DEPred=-2.83D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 8.4853D-01 1.4319D-01 Trust test= 1.11D+00 RLast= 4.77D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01289 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06950 0.07217 0.14492 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16020 Eigenvalues --- 0.16050 0.17696 0.21520 0.22300 0.23749 Eigenvalues --- 0.24043 0.25000 0.25041 0.26342 0.28601 Eigenvalues --- 0.30018 0.34753 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34851 0.34915 0.38322 0.38830 Eigenvalues --- 0.40900 0.41790 0.41803 0.45505 0.72863 RFO step: Lambda=-3.12239833D-05 EMin= 2.36825613D-03 Quartic linear search produced a step of 0.13011. Iteration 1 RMS(Cart)= 0.00234392 RMS(Int)= 0.00000492 Iteration 2 RMS(Cart)= 0.00000883 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 ClnCor: largest displacement from symmetrization is 7.59D-12 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86071 0.00066 0.00056 0.00199 0.00256 2.86327 R2 2.05485 0.00014 0.00008 0.00037 0.00045 2.05530 R3 2.06519 0.00014 0.00017 0.00038 0.00054 2.06573 R4 2.06519 0.00014 0.00017 0.00038 0.00054 2.06573 R5 2.83677 0.00040 0.00178 0.00012 0.00190 2.83866 R6 2.29543 0.00012 -0.00163 0.00073 -0.00090 2.29453 R7 2.64070 0.00099 0.00127 0.00160 0.00286 2.64356 R8 2.64106 -0.00031 0.00028 -0.00127 -0.00099 2.64007 R9 2.61440 -0.00063 -0.00025 -0.00190 -0.00215 2.61225 R10 2.04236 0.00034 -0.00015 0.00112 0.00098 2.04334 R11 2.62694 0.00045 -0.00001 0.00094 0.00094 2.62788 R12 3.62209 0.00016 0.00282 -0.00074 0.00208 3.62418 R13 2.62535 0.00071 0.00030 0.00145 0.00176 2.62711 R14 2.04437 -0.00001 -0.00004 -0.00009 -0.00013 2.04424 R15 2.62573 0.00037 0.00025 0.00056 0.00081 2.62655 R16 2.04652 0.00013 0.00014 0.00026 0.00040 2.04691 R17 2.04335 0.00033 0.00008 0.00093 0.00102 2.04437 A1 1.89306 0.00027 0.00052 0.00201 0.00252 1.89558 A2 1.93547 0.00020 0.00124 0.00046 0.00169 1.93717 A3 1.93547 0.00020 0.00124 0.00046 0.00169 1.93717 A4 1.91046 -0.00016 -0.00051 -0.00026 -0.00078 1.90969 A5 1.91046 -0.00016 -0.00051 -0.00026 -0.00078 1.90969 A6 1.87880 -0.00036 -0.00201 -0.00245 -0.00446 1.87435 A7 2.08077 -0.00121 -0.00140 -0.00464 -0.00604 2.07473 A8 2.10070 0.00130 -0.00028 0.00607 0.00579 2.10649 A9 2.10171 -0.00009 0.00167 -0.00143 0.00025 2.10196 A10 2.06103 -0.00070 -0.00040 -0.00305 -0.00345 2.05758 A11 2.13725 0.00056 0.00157 0.00175 0.00332 2.14058 A12 2.08490 0.00014 -0.00117 0.00129 0.00012 2.08503 A13 2.08809 -0.00026 0.00044 -0.00168 -0.00124 2.08685 A14 2.07525 -0.00019 -0.00133 -0.00083 -0.00216 2.07310 A15 2.11984 0.00045 0.00089 0.00251 0.00340 2.12324 A16 2.11542 0.00052 0.00055 0.00217 0.00271 2.11813 A17 2.08638 -0.00018 -0.00006 -0.00086 -0.00092 2.08546 A18 2.08139 -0.00034 -0.00049 -0.00130 -0.00179 2.07960 A19 2.07926 -0.00045 -0.00074 -0.00168 -0.00242 2.07684 A20 2.09961 0.00023 0.00026 0.00097 0.00123 2.10084 A21 2.10432 0.00021 0.00048 0.00071 0.00119 2.10551 A22 2.10110 0.00008 0.00038 0.00036 0.00074 2.10184 A23 2.08429 0.00007 -0.00037 0.00065 0.00028 2.08457 A24 2.09780 -0.00015 -0.00002 -0.00101 -0.00103 2.09677 A25 2.09760 -0.00003 0.00053 -0.00045 0.00008 2.09768 A26 2.10166 0.00014 -0.00007 0.00100 0.00093 2.10260 A27 2.08392 -0.00010 -0.00046 -0.00055 -0.00101 2.08291 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04321 0.00009 0.00045 0.00124 0.00169 -1.04152 D4 2.09838 0.00009 0.00045 0.00124 0.00169 2.10007 D5 1.04321 -0.00009 -0.00045 -0.00124 -0.00169 1.04152 D6 -2.09838 -0.00009 -0.00045 -0.00124 -0.00169 -2.10007 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001302 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.011088 0.001800 NO RMS Displacement 0.002346 0.001200 NO Predicted change in Energy=-1.971125D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012085 0.000000 0.061039 2 6 0 0.028694 0.000000 1.576125 3 6 0 1.351985 0.000000 2.287020 4 6 0 1.343326 0.000000 3.685905 5 6 0 2.541408 -0.000000 4.375446 6 6 0 3.760971 -0.000000 3.707261 7 6 0 3.767675 -0.000000 2.317069 8 6 0 2.572598 -0.000000 1.607397 9 1 0 2.598299 -0.000000 0.525871 10 1 0 4.713569 -0.000000 1.789279 11 1 0 4.689068 -0.000000 4.263002 12 35 0 2.526875 0.000000 6.293223 13 1 0 0.392397 0.000000 4.200606 14 8 0 -1.008568 0.000000 2.207315 15 1 0 -1.022413 0.000000 -0.274703 16 1 0 0.523065 0.880945 -0.336180 17 1 0 0.523065 -0.880945 -0.336180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515177 0.000000 3 C 2.598138 1.502156 0.000000 4 C 3.861587 2.485846 1.398911 0.000000 5 C 5.001158 3.761640 2.403383 1.382341 0.000000 6 C 5.229634 4.297864 2.796479 2.417739 1.390613 7 C 4.381110 3.811690 2.415877 2.784094 2.395964 8 C 2.991228 2.544096 1.397063 2.414809 2.768225 9 H 2.627655 2.775951 2.157533 3.400114 3.849996 10 H 5.009068 4.689722 3.398234 3.867264 3.377358 11 H 6.287341 5.379442 3.878225 3.395148 2.150601 12 Br 6.720437 5.337783 4.174928 2.863371 1.917831 13 H 4.157000 2.649563 2.140705 1.081288 2.156111 14 O 2.376601 1.214213 2.361898 2.778063 4.159702 15 H 1.087617 2.128471 3.492877 4.613365 5.858729 16 H 1.093136 2.162724 2.888659 4.198340 5.200884 17 H 1.093136 2.162724 2.888659 4.198340 5.200884 6 7 8 9 10 6 C 0.000000 7 C 1.390207 0.000000 8 C 2.412811 1.389908 0.000000 9 H 3.387189 2.139120 1.081832 0.000000 10 H 2.141518 1.083180 2.148683 2.463852 0.000000 11 H 1.081764 2.153049 3.395833 4.282227 2.473845 12 Br 2.865343 4.165258 4.686049 5.767794 5.006709 13 H 3.404508 3.865257 3.387921 4.285987 4.948437 14 O 4.999834 4.777504 3.631067 3.979541 5.737387 15 H 6.223889 5.446304 4.057882 3.708163 6.096025 16 H 5.254475 4.282906 2.958739 2.413667 4.780582 17 H 5.254475 4.282906 2.958739 2.413667 4.780582 11 12 13 14 15 11 H 0.000000 12 Br 2.965952 0.000000 13 H 4.297123 2.989154 0.000000 14 O 6.057136 5.403147 2.436373 0.000000 15 H 7.294641 7.465594 4.693621 2.482057 0.000000 16 H 6.267704 6.981425 4.623371 3.096987 1.779985 17 H 6.267704 6.981425 4.623371 3.096987 1.779985 16 17 16 H 0.000000 17 H 1.761889 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.508222 2.160532 0.000000 2 6 0 1.999196 2.024147 0.000000 3 6 0 1.395187 0.648777 0.000000 4 6 0 0.000000 0.546770 0.000000 5 6 0 -0.592625 -0.702095 0.000000 6 6 0 0.169923 -1.864990 0.000000 7 6 0 1.556289 -1.761723 0.000000 8 6 0 2.169220 -0.514261 0.000000 9 1 0 3.249391 -0.454344 0.000000 10 1 0 2.157238 -2.662911 0.000000 11 1 0 -0.310675 -2.834133 0.000000 12 35 0 -2.505543 -0.839285 0.000000 13 1 0 -0.588298 1.454012 0.000000 14 8 0 1.287946 3.008239 0.000000 15 1 0 3.761094 3.218344 0.000000 16 1 0 3.944611 1.682569 0.880945 17 1 0 3.944611 1.682569 -0.880945 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0532533 0.4690282 0.3827152 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8548288054 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.65D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406781/Gau-1370200.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000045 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54965504 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0015 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 -0.000083978 0.000000000 0.000059785 2 6 0.000049957 -0.000000000 -0.000308233 3 6 0.000490552 0.000000000 -0.000221769 4 6 -0.000045016 -0.000000000 0.000275295 5 6 -0.000167327 -0.000000000 -0.000089526 6 6 0.000126971 0.000000000 -0.000169076 7 6 0.000151450 0.000000000 0.000277543 8 6 -0.000367807 0.000000000 0.000037575 9 1 0.000066560 0.000000000 0.000051114 10 1 -0.000026462 0.000000000 -0.000030361 11 1 -0.000037229 0.000000000 -0.000023114 12 35 0.000034666 -0.000000000 0.000019286 13 1 0.000029868 -0.000000000 -0.000066409 14 8 -0.000115526 0.000000000 0.000000311 15 1 -0.000016281 -0.000000000 -0.000099213 16 1 -0.000045199 0.000034613 0.000143396 17 1 -0.000045199 -0.000034613 0.000143396 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490552 RMS 0.000131483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254901 RMS 0.000079751 Search for a local minimum. Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.98D-05 DEPred=-1.97D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4070D-02 Trust test= 1.00D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01289 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06848 0.07186 0.13794 Eigenvalues --- 0.16000 0.16000 0.16000 0.16010 0.16019 Eigenvalues --- 0.16723 0.17671 0.20799 0.22110 0.23764 Eigenvalues --- 0.23926 0.25003 0.25236 0.26282 0.29429 Eigenvalues --- 0.30583 0.34754 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.34854 0.35204 0.38401 0.38957 Eigenvalues --- 0.40053 0.41790 0.42360 0.46159 0.72406 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.00825618D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04952 -0.04952 Iteration 1 RMS(Cart)= 0.00060549 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000013 ClnCor: largest displacement from symmetrization is 7.09D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86327 -0.00025 0.00013 -0.00087 -0.00074 2.86253 R2 2.05530 0.00005 0.00002 0.00013 0.00015 2.05545 R3 2.06573 -0.00005 0.00003 -0.00013 -0.00010 2.06563 R4 2.06573 -0.00005 0.00003 -0.00013 -0.00010 2.06563 R5 2.83866 0.00025 0.00009 0.00090 0.00100 2.83966 R6 2.29453 0.00010 -0.00004 0.00009 0.00005 2.29458 R7 2.64356 0.00014 0.00014 0.00036 0.00050 2.64406 R8 2.64007 -0.00022 -0.00005 -0.00053 -0.00058 2.63948 R9 2.61225 -0.00007 -0.00011 -0.00016 -0.00026 2.61198 R10 2.04334 -0.00006 0.00005 -0.00018 -0.00013 2.04321 R11 2.62788 0.00008 0.00005 0.00018 0.00022 2.62810 R12 3.62418 0.00002 0.00010 0.00015 0.00025 3.62443 R13 2.62711 -0.00020 0.00009 -0.00049 -0.00041 2.62671 R14 2.04424 -0.00004 -0.00001 -0.00013 -0.00013 2.04410 R15 2.62655 0.00013 0.00004 0.00029 0.00033 2.62688 R16 2.04691 -0.00001 0.00002 -0.00002 -0.00000 2.04691 R17 2.04437 -0.00005 0.00005 -0.00015 -0.00010 2.04427 A1 1.89558 0.00019 0.00012 0.00123 0.00135 1.89693 A2 1.93717 -0.00019 0.00008 -0.00118 -0.00109 1.93608 A3 1.93717 -0.00019 0.00008 -0.00118 -0.00109 1.93608 A4 1.90969 0.00000 -0.00004 0.00008 0.00005 1.90973 A5 1.90969 0.00000 -0.00004 0.00008 0.00005 1.90973 A6 1.87435 0.00018 -0.00022 0.00095 0.00073 1.87508 A7 2.07473 0.00007 -0.00030 0.00026 -0.00004 2.07469 A8 2.10649 -0.00010 0.00029 -0.00043 -0.00014 2.10635 A9 2.10196 0.00004 0.00001 0.00017 0.00018 2.10214 A10 2.05758 -0.00011 -0.00017 -0.00046 -0.00063 2.05695 A11 2.14058 0.00011 0.00016 0.00047 0.00064 2.14121 A12 2.08503 -0.00000 0.00001 -0.00001 -0.00001 2.08502 A13 2.08685 -0.00005 -0.00006 -0.00017 -0.00023 2.08661 A14 2.07310 -0.00002 -0.00011 -0.00021 -0.00031 2.07278 A15 2.12324 0.00007 0.00017 0.00038 0.00055 2.12379 A16 2.11813 0.00003 0.00013 0.00014 0.00028 2.11841 A17 2.08546 0.00005 -0.00005 0.00019 0.00014 2.08560 A18 2.07960 -0.00008 -0.00009 -0.00033 -0.00042 2.07918 A19 2.07684 -0.00001 -0.00012 -0.00008 -0.00020 2.07664 A20 2.10084 0.00001 0.00006 0.00004 0.00010 2.10094 A21 2.10551 0.00001 0.00006 0.00003 0.00009 2.10560 A22 2.10184 0.00001 0.00004 0.00001 0.00005 2.10189 A23 2.08457 0.00004 0.00001 0.00024 0.00026 2.08482 A24 2.09677 -0.00004 -0.00005 -0.00025 -0.00030 2.09647 A25 2.09768 0.00003 0.00000 0.00011 0.00011 2.09779 A26 2.10260 0.00006 0.00005 0.00038 0.00042 2.10302 A27 2.08291 -0.00008 -0.00005 -0.00049 -0.00054 2.08237 D1 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04152 0.00001 0.00008 0.00017 0.00025 -1.04127 D4 2.10007 0.00001 0.00008 0.00017 0.00025 2.10033 D5 1.04152 -0.00001 -0.00008 -0.00017 -0.00025 1.04127 D6 -2.10007 -0.00001 -0.00008 -0.00017 -0.00025 -2.10033 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D34 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.002097 0.001800 NO RMS Displacement 0.000606 0.001200 YES Predicted change in Energy=-1.004090D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011321 0.000000 0.061174 2 6 0 0.028403 0.000000 1.575860 3 6 0 1.352414 0.000000 2.286532 4 6 0 1.343374 0.000000 3.685678 5 6 0 2.541308 0.000000 4.375197 6 6 0 3.761186 0.000000 3.707340 7 6 0 3.768056 0.000000 2.317364 8 6 0 2.572947 0.000000 1.607401 9 1 0 2.599409 0.000000 0.525943 10 1 0 4.713876 0.000000 1.789447 11 1 0 4.689103 0.000000 4.263242 12 35 0 2.526970 0.000000 6.293108 13 1 0 0.392203 0.000000 4.199790 14 8 0 -1.008770 0.000000 2.207244 15 1 0 -1.022905 0.000000 -0.275669 16 1 0 0.522603 0.881138 -0.335078 17 1 0 0.522603 -0.881138 -0.335078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514783 0.000000 3 C 2.598221 1.502684 0.000000 4 C 3.861527 2.486056 1.399175 0.000000 5 C 5.001163 3.761778 2.403329 1.382202 0.000000 6 C 5.230297 4.298473 2.796583 2.417909 1.390732 7 C 4.382174 3.812457 2.415839 2.784127 2.395743 8 C 2.992114 2.544739 1.396754 2.414764 2.767977 9 H 2.629489 2.777120 2.157468 3.400227 3.849692 10 H 5.010085 4.690339 3.398018 3.867296 3.377300 11 H 6.288006 5.379976 3.878257 3.395215 2.150711 12 Br 6.720528 5.338096 4.175193 2.863494 1.917965 13 H 4.156106 2.649029 2.140691 1.081220 2.156251 14 O 2.376174 1.214238 2.362515 2.778191 4.159696 15 H 1.087698 2.129181 3.493854 4.614276 5.859537 16 H 1.093082 2.161555 2.887530 4.197206 5.199833 17 H 1.093082 2.161555 2.887530 4.197206 5.199833 6 7 8 9 10 6 C 0.000000 7 C 1.389992 0.000000 8 C 2.412811 1.390084 0.000000 9 H 3.386888 2.138907 1.081781 0.000000 10 H 2.141479 1.083177 2.148655 2.463212 0.000000 11 H 1.081692 2.152851 3.395822 4.281848 2.473919 12 Br 2.865220 4.164953 4.685933 5.767620 5.006548 13 H 3.404783 3.865218 3.387643 4.285896 4.948395 14 O 5.000276 4.778095 3.631599 3.980669 5.737877 15 H 6.225101 5.447672 4.059077 3.709952 6.097161 16 H 5.254137 4.283085 2.958638 2.414723 4.780877 17 H 5.254137 4.283085 2.958638 2.414723 4.780877 11 12 13 14 15 11 H 0.000000 12 Br 2.965666 0.000000 13 H 4.297369 2.989852 0.000000 14 O 6.057465 5.403309 2.435768 0.000000 15 H 7.295804 7.466622 4.693853 2.482953 0.000000 16 H 6.267429 6.980454 4.621518 3.095950 1.780037 17 H 6.267429 6.980454 4.621518 3.095950 1.780037 16 17 16 H 0.000000 17 H 1.762276 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.507365 2.162249 -0.000000 2 6 0 1.998811 2.025019 -0.000000 3 6 0 1.395450 0.648787 -0.000000 4 6 0 0.000000 0.546766 -0.000000 5 6 0 -0.592280 -0.702108 0.000000 6 6 0 0.170277 -1.865139 0.000000 7 6 0 1.556414 -1.761683 0.000000 8 6 0 2.169298 -0.514003 0.000000 9 1 0 3.249445 -0.454559 0.000000 10 1 0 2.157724 -2.662627 0.000000 11 1 0 -0.310234 -2.834245 0.000000 12 35 0 -2.505280 -0.840016 0.000000 13 1 0 -0.587973 1.454139 -0.000000 14 8 0 1.287111 3.008816 -0.000000 15 1 0 3.761071 3.219945 -0.000000 16 1 0 3.942940 1.684025 0.881138 17 1 0 3.942940 1.684025 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0528942 0.4690173 0.3826958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8397354673 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.65D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406781/Gau-1370200.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000144 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54965620 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0015 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 0.000003019 -0.000000000 -0.000005792 2 6 0.000023043 0.000000000 -0.000144407 3 6 0.000100591 -0.000000000 -0.000024118 4 6 -0.000007135 -0.000000000 0.000035989 5 6 -0.000080650 0.000000000 0.000030867 6 6 0.000019397 0.000000000 -0.000120856 7 6 0.000085996 -0.000000000 0.000127907 8 6 -0.000164738 0.000000000 -0.000022413 9 1 0.000020587 -0.000000000 0.000002453 10 1 -0.000015466 -0.000000000 -0.000015621 11 1 -0.000006344 -0.000000000 0.000010068 12 35 0.000012688 0.000000000 -0.000003523 13 1 0.000012097 -0.000000000 -0.000010156 14 8 -0.000008579 -0.000000000 0.000074244 15 1 0.000024461 0.000000000 0.000005594 16 1 -0.000009483 0.000016417 0.000029883 17 1 -0.000009483 -0.000016417 0.000029883 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164738 RMS 0.000048001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088621 RMS 0.000025091 Search for a local minimum. Step number 5 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.15D-06 DEPred=-1.00D-06 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.16D-03 DXNew= 8.4853D-01 9.4795D-03 Trust test= 1.15D+00 RLast= 3.16D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01289 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06929 0.07182 0.12705 Eigenvalues --- 0.15226 0.16000 0.16000 0.16007 0.16018 Eigenvalues --- 0.16216 0.17610 0.21127 0.22057 0.23553 Eigenvalues --- 0.23910 0.24758 0.25090 0.26304 0.28952 Eigenvalues --- 0.32437 0.34769 0.34794 0.34813 0.34813 Eigenvalues --- 0.34852 0.34949 0.35563 0.38179 0.38430 Eigenvalues --- 0.39620 0.41535 0.41846 0.46036 0.72075 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.13287824D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24481 -0.24882 0.00401 Iteration 1 RMS(Cart)= 0.00018072 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 2.61D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 -0.00006 -0.00019 -0.00008 -0.00028 2.86225 R2 2.05545 -0.00002 0.00004 -0.00011 -0.00007 2.05538 R3 2.06563 -0.00000 -0.00003 0.00002 -0.00001 2.06561 R4 2.06563 -0.00000 -0.00003 0.00002 -0.00001 2.06561 R5 2.83966 -0.00001 0.00024 -0.00017 0.00007 2.83973 R6 2.29458 0.00005 0.00002 0.00005 0.00006 2.29464 R7 2.64406 0.00002 0.00011 0.00002 0.00013 2.64419 R8 2.63948 -0.00009 -0.00014 -0.00014 -0.00028 2.63920 R9 2.61198 -0.00003 -0.00006 -0.00005 -0.00011 2.61187 R10 2.04321 -0.00002 -0.00004 -0.00002 -0.00006 2.04315 R11 2.62810 0.00005 0.00005 0.00011 0.00016 2.62826 R12 3.62443 -0.00000 0.00005 0.00000 0.00005 3.62448 R13 2.62671 -0.00008 -0.00011 -0.00011 -0.00022 2.62649 R14 2.04410 -0.00000 -0.00003 0.00002 -0.00001 2.04409 R15 2.62688 0.00006 0.00008 0.00014 0.00022 2.62710 R16 2.04691 -0.00001 -0.00000 -0.00001 -0.00001 2.04690 R17 2.04427 -0.00000 -0.00003 0.00002 -0.00001 2.04426 A1 1.89693 0.00001 0.00032 -0.00013 0.00020 1.89713 A2 1.93608 -0.00004 -0.00027 -0.00004 -0.00032 1.93576 A3 1.93608 -0.00004 -0.00027 -0.00004 -0.00032 1.93576 A4 1.90973 0.00001 0.00001 0.00003 0.00004 1.90978 A5 1.90973 0.00001 0.00001 0.00003 0.00004 1.90978 A6 1.87508 0.00004 0.00020 0.00016 0.00036 1.87544 A7 2.07469 0.00000 0.00001 -0.00005 -0.00004 2.07466 A8 2.10635 0.00007 -0.00006 0.00037 0.00032 2.10667 A9 2.10214 -0.00007 0.00004 -0.00032 -0.00028 2.10186 A10 2.05695 -0.00003 -0.00014 -0.00004 -0.00018 2.05678 A11 2.14121 -0.00001 0.00014 -0.00010 0.00004 2.14126 A12 2.08502 0.00003 -0.00000 0.00014 0.00014 2.08515 A13 2.08661 -0.00001 -0.00005 -0.00003 -0.00008 2.08654 A14 2.07278 0.00000 -0.00007 0.00003 -0.00004 2.07274 A15 2.12379 0.00001 0.00012 -0.00000 0.00012 2.12391 A16 2.11841 -0.00002 0.00006 -0.00010 -0.00004 2.11837 A17 2.08560 0.00003 0.00004 0.00012 0.00016 2.08576 A18 2.07918 -0.00002 -0.00010 -0.00002 -0.00012 2.07906 A19 2.07664 0.00002 -0.00004 0.00011 0.00007 2.07672 A20 2.10094 -0.00002 0.00002 -0.00014 -0.00012 2.10082 A21 2.10560 0.00000 0.00002 0.00003 0.00005 2.10565 A22 2.10189 -0.00001 0.00001 -0.00004 -0.00003 2.10186 A23 2.08482 0.00003 0.00006 0.00014 0.00020 2.08502 A24 2.09647 -0.00002 -0.00007 -0.00010 -0.00017 2.09630 A25 2.09779 -0.00001 0.00003 -0.00009 -0.00006 2.09773 A26 2.10302 0.00003 0.00010 0.00012 0.00022 2.10324 A27 2.08237 -0.00001 -0.00013 -0.00003 -0.00016 2.08221 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.04127 -0.00000 0.00006 -0.00007 -0.00002 -1.04128 D4 2.10033 -0.00000 0.00006 -0.00007 -0.00002 2.10031 D5 1.04127 0.00000 -0.00006 0.00007 0.00002 1.04128 D6 -2.10033 0.00000 -0.00006 0.00007 0.00002 -2.10031 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D21 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D22 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D25 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D29 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D30 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D31 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D32 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D33 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D34 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000707 0.001800 YES RMS Displacement 0.000181 0.001200 YES Predicted change in Energy=-1.066444D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2142 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3968 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3822 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,12) 1.918 -DE/DX = 0.0 ! ! R13 R(6,7) 1.39 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3901 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6863 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.929 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.929 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4197 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4197 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4341 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8711 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.685 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.4439 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 117.8548 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6825 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4627 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5541 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.7616 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.6843 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3759 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.496 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1281 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.983 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.375 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.642 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4296 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4516 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.1188 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.1947 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4942 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.3111 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6602 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3398 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6602 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3398 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011321 -0.000000 0.061174 2 6 0 0.028403 -0.000000 1.575860 3 6 0 1.352414 -0.000000 2.286532 4 6 0 1.343374 -0.000000 3.685678 5 6 0 2.541308 0.000000 4.375197 6 6 0 3.761186 0.000000 3.707340 7 6 0 3.768056 0.000000 2.317364 8 6 0 2.572947 0.000000 1.607401 9 1 0 2.599409 0.000000 0.525943 10 1 0 4.713876 0.000000 1.789447 11 1 0 4.689103 0.000000 4.263242 12 35 0 2.526970 0.000000 6.293108 13 1 0 0.392203 -0.000000 4.199790 14 8 0 -1.008770 -0.000000 2.207244 15 1 0 -1.022905 -0.000000 -0.275669 16 1 0 0.522603 0.881138 -0.335078 17 1 0 0.522603 -0.881138 -0.335078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514783 0.000000 3 C 2.598221 1.502684 0.000000 4 C 3.861527 2.486056 1.399175 0.000000 5 C 5.001163 3.761778 2.403329 1.382202 0.000000 6 C 5.230297 4.298473 2.796583 2.417909 1.390732 7 C 4.382174 3.812457 2.415839 2.784127 2.395743 8 C 2.992114 2.544739 1.396754 2.414764 2.767977 9 H 2.629489 2.777120 2.157468 3.400227 3.849692 10 H 5.010085 4.690339 3.398018 3.867296 3.377300 11 H 6.288006 5.379976 3.878257 3.395215 2.150711 12 Br 6.720528 5.338096 4.175193 2.863494 1.917965 13 H 4.156106 2.649029 2.140691 1.081220 2.156251 14 O 2.376174 1.214238 2.362515 2.778191 4.159696 15 H 1.087698 2.129181 3.493854 4.614276 5.859537 16 H 1.093082 2.161555 2.887530 4.197206 5.199833 17 H 1.093082 2.161555 2.887530 4.197206 5.199833 6 7 8 9 10 6 C 0.000000 7 C 1.389992 0.000000 8 C 2.412811 1.390084 0.000000 9 H 3.386888 2.138907 1.081781 0.000000 10 H 2.141479 1.083177 2.148655 2.463212 0.000000 11 H 1.081692 2.152851 3.395822 4.281848 2.473919 12 Br 2.865220 4.164953 4.685933 5.767620 5.006548 13 H 3.404783 3.865218 3.387643 4.285896 4.948395 14 O 5.000276 4.778095 3.631599 3.980669 5.737877 15 H 6.225101 5.447672 4.059077 3.709952 6.097161 16 H 5.254137 4.283085 2.958638 2.414723 4.780877 17 H 5.254137 4.283085 2.958638 2.414723 4.780877 11 12 13 14 15 11 H 0.000000 12 Br 2.965666 0.000000 13 H 4.297369 2.989852 0.000000 14 O 6.057465 5.403309 2.435768 0.000000 15 H 7.295804 7.466622 4.693853 2.482953 0.000000 16 H 6.267429 6.980454 4.621518 3.095950 1.780037 17 H 6.267429 6.980454 4.621518 3.095950 1.780037 16 17 16 H 0.000000 17 H 1.762276 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.507365 2.162249 0.000000 2 6 0 1.998811 2.025019 0.000000 3 6 0 1.395450 0.648787 0.000000 4 6 0 -0.000000 0.546766 0.000000 5 6 0 -0.592280 -0.702108 -0.000000 6 6 0 0.170277 -1.865139 -0.000000 7 6 0 1.556414 -1.761683 -0.000000 8 6 0 2.169298 -0.514003 -0.000000 9 1 0 3.249445 -0.454559 -0.000000 10 1 0 2.157724 -2.662627 -0.000000 11 1 0 -0.310234 -2.834245 -0.000000 12 35 0 -2.505280 -0.840016 -0.000000 13 1 0 -0.587973 1.454139 0.000000 14 8 0 1.287111 3.008816 0.000000 15 1 0 3.761071 3.219945 0.000000 16 1 0 3.942940 1.684025 0.881138 17 1 0 3.942940 1.684025 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0528942 0.4690173 0.3826958 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82533 -62.47953 -56.29941 -56.29547 -56.29535 Alpha occ. eigenvalues -- -19.12347 -10.27575 -10.24714 -10.20654 -10.20651 Alpha occ. eigenvalues -- -10.20375 -10.20261 -10.20088 -10.18474 -8.69797 Alpha occ. eigenvalues -- -6.52912 -6.51651 -6.51619 -2.63948 -2.63579 Alpha occ. eigenvalues -- -2.63561 -2.62554 -2.62551 -1.05840 -0.89788 Alpha occ. eigenvalues -- -0.82502 -0.79025 -0.76112 -0.73922 -0.65502 Alpha occ. eigenvalues -- -0.62650 -0.56365 -0.53413 -0.49771 -0.48033 Alpha occ. eigenvalues -- -0.46243 -0.46117 -0.44214 -0.43655 -0.41123 Alpha occ. eigenvalues -- -0.40983 -0.38636 -0.37733 -0.37046 -0.32945 Alpha occ. eigenvalues -- -0.30071 -0.28366 -0.26967 -0.26338 Alpha virt. eigenvalues -- -0.08056 -0.03996 -0.02364 -0.00696 0.00698 Alpha virt. eigenvalues -- 0.00990 0.01680 0.03397 0.03698 0.03786 Alpha virt. eigenvalues -- 0.04629 0.05401 0.05867 0.06541 0.07448 Alpha virt. eigenvalues -- 0.07610 0.08451 0.08802 0.09841 0.10131 Alpha virt. eigenvalues -- 0.10770 0.12164 0.12448 0.12764 0.12956 Alpha virt. eigenvalues -- 0.14271 0.14542 0.15379 0.15447 0.16089 Alpha virt. eigenvalues -- 0.17044 0.17636 0.17955 0.18183 0.18756 Alpha virt. eigenvalues -- 0.19681 0.20244 0.21049 0.21136 0.21501 Alpha virt. eigenvalues -- 0.22322 0.22981 0.23700 0.24418 0.24890 Alpha virt. eigenvalues -- 0.25784 0.26456 0.26900 0.27830 0.29134 Alpha virt. eigenvalues -- 0.29439 0.29670 0.30832 0.31674 0.32842 Alpha virt. eigenvalues -- 0.33276 0.34819 0.35403 0.37398 0.38798 Alpha virt. eigenvalues -- 0.40533 0.40850 0.41555 0.42819 0.44299 Alpha virt. eigenvalues -- 0.44804 0.45902 0.47273 0.49332 0.49682 Alpha virt. eigenvalues -- 0.50503 0.51689 0.51707 0.52845 0.53605 Alpha virt. eigenvalues -- 0.54323 0.54571 0.56555 0.56581 0.58678 Alpha virt. eigenvalues -- 0.58960 0.60782 0.60950 0.61787 0.62236 Alpha virt. eigenvalues -- 0.62751 0.64756 0.65226 0.65826 0.67420 Alpha virt. eigenvalues -- 0.68287 0.69346 0.69508 0.70443 0.71507 Alpha virt. eigenvalues -- 0.73613 0.73735 0.76183 0.77591 0.77705 Alpha virt. eigenvalues -- 0.79174 0.79193 0.80322 0.82178 0.82855 Alpha virt. eigenvalues -- 0.83060 0.83941 0.86510 0.88503 0.89271 Alpha virt. eigenvalues -- 0.90106 0.94669 0.96995 0.99025 1.00212 Alpha virt. eigenvalues -- 1.03157 1.05487 1.06037 1.08284 1.10329 Alpha virt. eigenvalues -- 1.10701 1.12816 1.14269 1.15496 1.15624 Alpha virt. eigenvalues -- 1.15861 1.19426 1.21176 1.23039 1.25475 Alpha virt. eigenvalues -- 1.27655 1.28560 1.28946 1.29226 1.30793 Alpha virt. eigenvalues -- 1.31398 1.31444 1.32502 1.35210 1.39458 Alpha virt. eigenvalues -- 1.43662 1.45857 1.48349 1.49774 1.52285 Alpha virt. eigenvalues -- 1.53956 1.57927 1.59479 1.63386 1.66350 Alpha virt. eigenvalues -- 1.68464 1.69532 1.71881 1.74123 1.79169 Alpha virt. eigenvalues -- 1.79284 1.80356 1.82378 1.84308 1.89355 Alpha virt. eigenvalues -- 1.89683 1.91722 1.92327 1.96105 1.98351 Alpha virt. eigenvalues -- 1.99935 2.01489 2.08744 2.10998 2.15572 Alpha virt. eigenvalues -- 2.18064 2.21970 2.22590 2.25703 2.26710 Alpha virt. eigenvalues -- 2.31596 2.34020 2.36738 2.39866 2.44768 Alpha virt. eigenvalues -- 2.50414 2.52767 2.57475 2.60740 2.62166 Alpha virt. eigenvalues -- 2.63298 2.64304 2.69832 2.70290 2.74541 Alpha virt. eigenvalues -- 2.75970 2.78448 2.78801 2.79727 2.82213 Alpha virt. eigenvalues -- 2.84398 2.85996 2.91463 2.93230 2.99863 Alpha virt. eigenvalues -- 3.02726 3.04172 3.08317 3.10267 3.12995 Alpha virt. eigenvalues -- 3.15392 3.16353 3.18606 3.18756 3.26026 Alpha virt. eigenvalues -- 3.26498 3.28387 3.30722 3.31742 3.32500 Alpha virt. eigenvalues -- 3.35178 3.36297 3.37944 3.41282 3.42572 Alpha virt. eigenvalues -- 3.45488 3.45866 3.46728 3.51699 3.52584 Alpha virt. eigenvalues -- 3.54038 3.55744 3.57511 3.57920 3.59519 Alpha virt. eigenvalues -- 3.60317 3.62059 3.64586 3.66792 3.66849 Alpha virt. eigenvalues -- 3.71859 3.75452 3.76125 3.78995 3.83723 Alpha virt. eigenvalues -- 3.86978 3.88872 3.90666 3.93165 3.97737 Alpha virt. eigenvalues -- 4.02359 4.07053 4.09065 4.16723 4.18592 Alpha virt. eigenvalues -- 4.29090 4.36939 4.45284 4.56155 4.64396 Alpha virt. eigenvalues -- 4.76916 4.88674 5.07087 5.26236 5.38979 Alpha virt. eigenvalues -- 6.04569 6.18861 6.24065 6.24564 6.40774 Alpha virt. eigenvalues -- 6.42283 6.80810 6.87164 6.98067 7.04432 Alpha virt. eigenvalues -- 7.24139 7.28959 7.55932 7.69497 7.87274 Alpha virt. eigenvalues -- 23.62258 23.92449 23.97749 24.00236 24.05928 Alpha virt. eigenvalues -- 24.09350 24.15341 24.17842 48.11236 50.04265 Alpha virt. eigenvalues -- 289.76702 289.90485 290.101561020.95233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.810148 -0.541882 0.256663 -0.184660 0.005506 -0.075621 2 C -0.541882 6.582235 -1.201915 0.299228 -0.142070 0.183934 3 C 0.256663 -1.201915 7.130622 -0.437732 -0.053123 -0.252272 4 C -0.184660 0.299228 -0.437732 8.867921 -1.235773 -0.514078 5 C 0.005506 -0.142070 -0.053123 -1.235773 7.022509 0.073097 6 C -0.075621 0.183934 -0.252272 -0.514078 0.073097 6.701178 7 C -0.043131 0.164079 0.018064 -0.336634 0.218313 0.060005 8 C 0.095348 0.067115 -0.111294 -1.028659 -0.088386 -0.243054 9 H -0.019121 0.025318 -0.092084 0.022439 -0.000450 0.022138 10 H 0.001499 0.000507 0.027702 0.004880 0.017464 -0.059736 11 H 0.000541 0.000677 -0.008187 -0.004083 -0.104391 0.468630 12 Br 0.003882 -0.005170 0.031506 0.116448 -0.145168 0.057932 13 H 0.008531 -0.007395 -0.048303 0.485684 -0.114340 -0.003033 14 O 0.001883 0.229878 -0.036661 0.070082 0.064863 -0.013856 15 H 0.431316 -0.040370 -0.007162 -0.001704 0.001930 -0.000196 16 H 0.383653 -0.013763 -0.014617 0.013069 -0.002131 0.001433 17 H 0.383653 -0.013763 -0.014617 0.013069 -0.002131 0.001433 7 8 9 10 11 12 1 C -0.043131 0.095348 -0.019121 0.001499 0.000541 0.003882 2 C 0.164079 0.067115 0.025318 0.000507 0.000677 -0.005170 3 C 0.018064 -0.111294 -0.092084 0.027702 -0.008187 0.031506 4 C -0.336634 -1.028659 0.022439 0.004880 -0.004083 0.116448 5 C 0.218313 -0.088386 -0.000450 0.017464 -0.104391 -0.145168 6 C 0.060005 -0.243054 0.022138 -0.059736 0.468630 0.057932 7 C 5.890025 -0.147867 -0.008823 0.406788 -0.056808 0.060238 8 C -0.147867 8.050575 0.378671 -0.060502 0.041154 0.004395 9 H -0.008823 0.378671 0.579530 -0.005418 -0.000393 -0.000022 10 H 0.406788 -0.060502 -0.005418 0.577691 -0.005467 -0.000280 11 H -0.056808 0.041154 -0.000393 -0.005467 0.551473 -0.004317 12 Br 0.060238 0.004395 -0.000022 -0.000280 -0.004317 34.934295 13 H -0.010045 0.025169 -0.000349 0.000060 0.000089 -0.006470 14 O 0.000925 -0.150545 0.000389 0.000019 -0.000006 0.003058 15 H -0.000189 -0.003744 0.000116 -0.000001 -0.000000 -0.000027 16 H 0.010311 -0.012880 -0.000742 -0.000003 -0.000000 -0.000030 17 H 0.010311 -0.012880 -0.000742 -0.000003 -0.000000 -0.000030 13 14 15 16 17 1 C 0.008531 0.001883 0.431316 0.383653 0.383653 2 C -0.007395 0.229878 -0.040370 -0.013763 -0.013763 3 C -0.048303 -0.036661 -0.007162 -0.014617 -0.014617 4 C 0.485684 0.070082 -0.001704 0.013069 0.013069 5 C -0.114340 0.064863 0.001930 -0.002131 -0.002131 6 C -0.003033 -0.013856 -0.000196 0.001433 0.001433 7 C -0.010045 0.000925 -0.000189 0.010311 0.010311 8 C 0.025169 -0.150545 -0.003744 -0.012880 -0.012880 9 H -0.000349 0.000389 0.000116 -0.000742 -0.000742 10 H 0.000060 0.000019 -0.000001 -0.000003 -0.000003 11 H 0.000089 -0.000006 -0.000000 -0.000000 -0.000000 12 Br -0.006470 0.003058 -0.000027 -0.000030 -0.000030 13 H 0.502658 0.010443 -0.000030 -0.000017 -0.000017 14 O 0.010443 8.267369 0.004116 0.002204 0.002204 15 H -0.000030 0.004116 0.504126 -0.020999 -0.020999 16 H -0.000017 0.002204 -0.020999 0.547284 -0.034144 17 H -0.000017 0.002204 -0.020999 -0.034144 0.547284 Mulliken charges: 1 1 C -0.518208 2 C 0.413358 3 C 0.813412 4 C -0.149496 5 C 0.484282 6 C -0.407934 7 C -0.235563 8 C -0.802615 9 H 0.099544 10 H 0.094802 11 H 0.121089 12 Br -0.050241 13 H 0.157368 14 O -0.456364 15 H 0.153817 16 H 0.141375 17 H 0.141375 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081641 2 C 0.413358 3 C 0.813412 4 C 0.007871 5 C 0.484282 6 C -0.286845 7 C -0.140761 8 C -0.703071 12 Br -0.050241 14 O -0.456364 Electronic spatial extent (au): = 2590.5436 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0634 Y= -2.6154 Z= 0.0000 Tot= 4.0280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4471 YY= -76.3068 ZZ= -73.2009 XY= -1.0843 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8712 YY= -5.9885 ZZ= -2.8826 XY= -1.0843 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.7981 YYY= -65.8693 ZZZ= 0.0000 XYY= -23.9597 XXY= 5.3779 XXZ= 0.0000 XZZ= -24.6640 YZZ= -1.1970 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1736.5259 YYYY= -1217.2362 ZZZZ= -90.9184 XXXY= -311.7575 XXXZ= 0.0000 YYYX= -393.4142 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -470.6637 XXZZ= -333.9442 YYZZ= -208.6019 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -114.6041 N-N= 6.948397354673D+02 E-N=-8.437403916810D+03 KE= 2.954146786294D+03 Symmetry A' KE= 2.565556334281D+03 Symmetry A" KE= 3.885904520131D+02 B after Tr= -0.004403 0.000000 0.053567 Rot= 0.999999 -0.000000 -0.001448 0.000000 Ang= -0.17 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 O,2,B13,1,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 Variables: B1=1.514783 B2=1.50268388 B3=1.39917466 B4=1.38220231 B5=1.3907317 B6=1.38999243 B7=1.39675369 B8=1.08178079 B9=1.08317741 B10=1.08169232 B11=1.91796472 B12=1.08122046 B13=1.21423763 B14=1.08769816 B15=1.09308215 B16=1.09308215 A1=118.87111478 A2=117.85479294 A3=119.554141 A4=121.3758899 A5=118.98297863 A6=119.46271324 A7=120.49420336 A8=119.45161465 A9=120.37501604 A10=119.49601353 A11=118.76160675 A12=120.68500911 A13=108.68630355 A14=110.92897983 A15=110.92897983 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=180. D10=180. D11=180. D12=180. D13=-59.66015415 D14=59.66015415 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ANZOVINO\21-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 3'-bromoacetphenon e conf 2\\0,1\C,0.0113210522,0.,0.0611736763\C,0.0284031892,0.,1.57586 03525\C,1.3524139713,0.,2.2865320648\C,1.3433740085,0.,3.6856775204\C, 2.5413080425,0.,4.3751971218\C,3.7611855511,0.,3.7073397049\C,3.768055 8386,0.,2.3173642526\C,2.5729471398,0.,1.6074005145\H,2.5994090436,0., 0.5259434182\H,4.7138764413,0.,1.7894469435\H,4.6891033497,0.,4.263241 5257\Br,2.5269704578,0.,6.2931082554\H,0.3922029793,0.,4.1997897222\O, -1.0087698227,0.,2.207243883\H,-1.0229054788,0.,-0.2756686827\H,0.5226 029408,0.8811380888,-0.3350776077\H,0.5226029408,-0.8811380888,-0.3350 776077\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2958.5496562\RMSD=8.24 0e-09\RMSF=4.800e-05\Dipole=1.1213918,0.,-1.1197777\Quadrupole=-4.2552 091,-2.1431608,6.3983699,0.,-1.6699714,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\ \@ The archive entry for this job was punched. ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 26 minutes 46.0 seconds. Elapsed time: 0 days 0 hours 26 minutes 50.1 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 11:37:03 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=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-1704971/406781/Gau-1370200.chk" ---------------------------------- C8H7OBr 3'-bromoacetphenone conf 2 ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0113210522,0.,0.0611736763 C,0,0.0284031892,0.,1.5758603525 C,0,1.3524139713,0.,2.2865320648 C,0,1.3433740085,0.,3.6856775204 C,0,2.5413080425,0.,4.3751971218 C,0,3.7611855511,0.,3.7073397049 C,0,3.7680558386,0.,2.3173642526 C,0,2.5729471398,0.,1.6074005145 H,0,2.5994090436,0.,0.5259434182 H,0,4.7138764413,0.,1.7894469435 H,0,4.6891033497,0.,4.2632415257 Br,0,2.5269704578,0.,6.2931082554 H,0,0.3922029793,0.,4.1997897222 O,0,-1.0087698227,0.,2.207243883 H,0,-1.0229054788,0.,-0.2756686827 H,0,0.5226029408,0.8811380888,-0.3350776077 H,0,0.5226029408,-0.8811380888,-0.3350776077 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0877 calculate D2E/DX2 analytically ! ! R3 R(1,16) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,17) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5027 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2142 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3992 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3968 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3822 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0812 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3907 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.918 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.39 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0817 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3901 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0832 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.6863 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.929 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.929 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.4197 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.4197 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4341 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.8711 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.685 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.4439 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 117.8548 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.6825 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.4627 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 119.5541 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.7616 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.6843 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.3759 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 119.496 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.1281 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.983 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.375 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 120.642 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.4296 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.4516 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 120.1188 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 120.1947 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 120.4942 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.3111 calculate D2E/DX2 analytically ! ! D1 D(15,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(15,1,2,14) 0.0 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,3) -59.6602 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3398 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6602 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3398 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,13) 0.0 calculate D2E/DX2 analytically ! ! D13 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,13) 180.0 calculate D2E/DX2 analytically ! ! D15 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D16 D(2,3,8,9) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D22 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D25 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D26 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,10) 180.0 calculate D2E/DX2 analytically ! ! D29 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D30 D(11,6,7,10) 0.0 calculate D2E/DX2 analytically ! ! D31 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D32 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D33 D(10,7,8,3) 180.0 calculate D2E/DX2 analytically ! ! D34 D(10,7,8,9) 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 0.011321 -0.000000 0.061174 2 6 0 0.028403 -0.000000 1.575860 3 6 0 1.352414 -0.000000 2.286532 4 6 0 1.343374 -0.000000 3.685678 5 6 0 2.541308 0.000000 4.375197 6 6 0 3.761186 0.000000 3.707340 7 6 0 3.768056 0.000000 2.317364 8 6 0 2.572947 0.000000 1.607401 9 1 0 2.599409 0.000000 0.525943 10 1 0 4.713876 0.000000 1.789447 11 1 0 4.689103 0.000000 4.263242 12 35 0 2.526970 0.000000 6.293108 13 1 0 0.392203 -0.000000 4.199790 14 8 0 -1.008770 -0.000000 2.207244 15 1 0 -1.022905 -0.000000 -0.275669 16 1 0 0.522603 0.881138 -0.335078 17 1 0 0.522603 -0.881138 -0.335078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514783 0.000000 3 C 2.598221 1.502684 0.000000 4 C 3.861527 2.486056 1.399175 0.000000 5 C 5.001163 3.761778 2.403329 1.382202 0.000000 6 C 5.230297 4.298473 2.796583 2.417909 1.390732 7 C 4.382174 3.812457 2.415839 2.784127 2.395743 8 C 2.992114 2.544739 1.396754 2.414764 2.767977 9 H 2.629489 2.777120 2.157468 3.400227 3.849692 10 H 5.010085 4.690339 3.398018 3.867296 3.377300 11 H 6.288006 5.379976 3.878257 3.395215 2.150711 12 Br 6.720528 5.338096 4.175193 2.863494 1.917965 13 H 4.156106 2.649029 2.140691 1.081220 2.156251 14 O 2.376174 1.214238 2.362515 2.778191 4.159696 15 H 1.087698 2.129181 3.493854 4.614276 5.859537 16 H 1.093082 2.161555 2.887530 4.197206 5.199833 17 H 1.093082 2.161555 2.887530 4.197206 5.199833 6 7 8 9 10 6 C 0.000000 7 C 1.389992 0.000000 8 C 2.412811 1.390084 0.000000 9 H 3.386888 2.138907 1.081781 0.000000 10 H 2.141479 1.083177 2.148655 2.463212 0.000000 11 H 1.081692 2.152851 3.395822 4.281848 2.473919 12 Br 2.865220 4.164953 4.685933 5.767620 5.006548 13 H 3.404783 3.865218 3.387643 4.285896 4.948395 14 O 5.000276 4.778095 3.631599 3.980669 5.737877 15 H 6.225101 5.447672 4.059077 3.709952 6.097161 16 H 5.254137 4.283085 2.958638 2.414723 4.780877 17 H 5.254137 4.283085 2.958638 2.414723 4.780877 11 12 13 14 15 11 H 0.000000 12 Br 2.965666 0.000000 13 H 4.297369 2.989852 0.000000 14 O 6.057465 5.403309 2.435768 0.000000 15 H 7.295804 7.466622 4.693853 2.482953 0.000000 16 H 6.267429 6.980454 4.621518 3.095950 1.780037 17 H 6.267429 6.980454 4.621518 3.095950 1.780037 16 17 16 H 0.000000 17 H 1.762276 0.000000 Stoichiometry C8H7BrO Framework group CS[SG(C8H5BrO),X(H2)] Deg. of freedom 30 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.507365 2.162249 -0.000000 2 6 0 1.998811 2.025019 -0.000000 3 6 0 1.395450 0.648787 -0.000000 4 6 0 0.000000 0.546766 -0.000000 5 6 0 -0.592280 -0.702108 0.000000 6 6 0 0.170277 -1.865139 -0.000000 7 6 0 1.556414 -1.761683 -0.000000 8 6 0 2.169298 -0.514003 -0.000000 9 1 0 3.249445 -0.454559 -0.000000 10 1 0 2.157724 -2.662627 -0.000000 11 1 0 -0.310234 -2.834245 0.000000 12 35 0 -2.505280 -0.840016 0.000000 13 1 0 -0.587973 1.454139 0.000000 14 8 0 1.287111 3.008816 -0.000000 15 1 0 3.761071 3.219945 -0.000000 16 1 0 3.942940 1.684025 0.881138 17 1 0 3.942940 1.684025 -0.881138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0528942 0.4690173 0.3826958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 261 symmetry adapted cartesian basis functions of A' symmetry. There are 99 symmetry adapted cartesian basis functions of A" symmetry. There are 239 symmetry adapted basis functions of A' symmetry. There are 99 symmetry adapted basis functions of A" symmetry. 338 basis functions, 534 primitive gaussians, 360 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 694.8397354673 Hartrees. NAtoms= 17 NActive= 17 NUniq= 16 SFac= 1.13D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 338 RedAO= T EigKep= 1.65D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/406781/Gau-1370200.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 (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2958.54965620 A.U. after 1 cycles NFock= 1 Conv=0.32D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 338 NBasis= 338 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 338 NOA= 49 NOB= 49 NVA= 289 NVB= 289 **** Warning!!: The largest alpha MO coefficient is 0.21859844D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 51. 51 vectors produced by pass 0 Test12= 2.78D-14 1.96D-09 XBig12= 1.73D+02 6.21D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 2.78D-14 1.96D-09 XBig12= 4.70D+01 1.36D+00. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 5.73D-01 1.18D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 7.53D-03 1.14D-02. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 3.03D-05 5.18D-04. 51 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 5.26D-08 2.96D-05. 21 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 7.56D-11 8.81D-07. 3 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 1.12D-13 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 330 with 51 vectors. Isotropic polarizability for W= 0.000000 119.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") Virtual (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.82533 -62.47953 -56.29941 -56.29547 -56.29535 Alpha occ. eigenvalues -- -19.12347 -10.27575 -10.24714 -10.20654 -10.20651 Alpha occ. eigenvalues -- -10.20375 -10.20261 -10.20088 -10.18474 -8.69797 Alpha occ. eigenvalues -- -6.52912 -6.51651 -6.51619 -2.63948 -2.63579 Alpha occ. eigenvalues -- -2.63561 -2.62553 -2.62551 -1.05840 -0.89788 Alpha occ. eigenvalues -- -0.82502 -0.79025 -0.76112 -0.73922 -0.65502 Alpha occ. eigenvalues -- -0.62650 -0.56365 -0.53413 -0.49771 -0.48033 Alpha occ. eigenvalues -- -0.46243 -0.46117 -0.44214 -0.43655 -0.41123 Alpha occ. eigenvalues -- -0.40983 -0.38636 -0.37733 -0.37046 -0.32945 Alpha occ. eigenvalues -- -0.30071 -0.28366 -0.26967 -0.26338 Alpha virt. eigenvalues -- -0.08056 -0.03996 -0.02364 -0.00696 0.00698 Alpha virt. eigenvalues -- 0.00990 0.01680 0.03397 0.03698 0.03786 Alpha virt. eigenvalues -- 0.04629 0.05401 0.05867 0.06541 0.07448 Alpha virt. eigenvalues -- 0.07610 0.08451 0.08802 0.09841 0.10131 Alpha virt. eigenvalues -- 0.10770 0.12164 0.12448 0.12764 0.12956 Alpha virt. eigenvalues -- 0.14271 0.14542 0.15379 0.15447 0.16089 Alpha virt. eigenvalues -- 0.17044 0.17636 0.17955 0.18183 0.18756 Alpha virt. eigenvalues -- 0.19681 0.20244 0.21049 0.21136 0.21501 Alpha virt. eigenvalues -- 0.22322 0.22981 0.23700 0.24418 0.24890 Alpha virt. eigenvalues -- 0.25784 0.26456 0.26900 0.27830 0.29134 Alpha virt. eigenvalues -- 0.29439 0.29670 0.30832 0.31674 0.32842 Alpha virt. eigenvalues -- 0.33276 0.34819 0.35403 0.37398 0.38798 Alpha virt. eigenvalues -- 0.40533 0.40850 0.41555 0.42819 0.44299 Alpha virt. eigenvalues -- 0.44804 0.45902 0.47273 0.49332 0.49682 Alpha virt. eigenvalues -- 0.50503 0.51689 0.51707 0.52845 0.53605 Alpha virt. eigenvalues -- 0.54323 0.54571 0.56555 0.56581 0.58678 Alpha virt. eigenvalues -- 0.58960 0.60782 0.60950 0.61787 0.62236 Alpha virt. eigenvalues -- 0.62751 0.64756 0.65226 0.65826 0.67420 Alpha virt. eigenvalues -- 0.68287 0.69346 0.69508 0.70443 0.71507 Alpha virt. eigenvalues -- 0.73613 0.73735 0.76183 0.77591 0.77705 Alpha virt. eigenvalues -- 0.79174 0.79193 0.80322 0.82178 0.82855 Alpha virt. eigenvalues -- 0.83060 0.83941 0.86510 0.88503 0.89271 Alpha virt. eigenvalues -- 0.90106 0.94669 0.96995 0.99025 1.00212 Alpha virt. eigenvalues -- 1.03157 1.05487 1.06037 1.08284 1.10329 Alpha virt. eigenvalues -- 1.10701 1.12816 1.14269 1.15496 1.15624 Alpha virt. eigenvalues -- 1.15861 1.19426 1.21176 1.23039 1.25475 Alpha virt. eigenvalues -- 1.27655 1.28560 1.28946 1.29226 1.30793 Alpha virt. eigenvalues -- 1.31398 1.31444 1.32502 1.35210 1.39458 Alpha virt. eigenvalues -- 1.43662 1.45857 1.48349 1.49774 1.52285 Alpha virt. eigenvalues -- 1.53956 1.57927 1.59479 1.63386 1.66350 Alpha virt. eigenvalues -- 1.68464 1.69532 1.71881 1.74123 1.79169 Alpha virt. eigenvalues -- 1.79284 1.80356 1.82378 1.84308 1.89355 Alpha virt. eigenvalues -- 1.89683 1.91723 1.92327 1.96105 1.98351 Alpha virt. eigenvalues -- 1.99935 2.01489 2.08744 2.10998 2.15572 Alpha virt. eigenvalues -- 2.18064 2.21970 2.22590 2.25703 2.26710 Alpha virt. eigenvalues -- 2.31596 2.34020 2.36738 2.39866 2.44768 Alpha virt. eigenvalues -- 2.50414 2.52767 2.57475 2.60740 2.62166 Alpha virt. eigenvalues -- 2.63298 2.64304 2.69832 2.70290 2.74541 Alpha virt. eigenvalues -- 2.75970 2.78448 2.78801 2.79727 2.82213 Alpha virt. eigenvalues -- 2.84398 2.85996 2.91463 2.93230 2.99863 Alpha virt. eigenvalues -- 3.02726 3.04172 3.08317 3.10267 3.12995 Alpha virt. eigenvalues -- 3.15392 3.16353 3.18606 3.18756 3.26026 Alpha virt. eigenvalues -- 3.26498 3.28387 3.30722 3.31742 3.32500 Alpha virt. eigenvalues -- 3.35178 3.36297 3.37944 3.41282 3.42572 Alpha virt. eigenvalues -- 3.45488 3.45866 3.46728 3.51699 3.52584 Alpha virt. eigenvalues -- 3.54038 3.55744 3.57511 3.57920 3.59519 Alpha virt. eigenvalues -- 3.60317 3.62059 3.64586 3.66792 3.66849 Alpha virt. eigenvalues -- 3.71859 3.75452 3.76125 3.78995 3.83723 Alpha virt. eigenvalues -- 3.86978 3.88872 3.90666 3.93165 3.97737 Alpha virt. eigenvalues -- 4.02359 4.07053 4.09065 4.16723 4.18592 Alpha virt. eigenvalues -- 4.29090 4.36939 4.45284 4.56155 4.64396 Alpha virt. eigenvalues -- 4.76916 4.88674 5.07087 5.26236 5.38979 Alpha virt. eigenvalues -- 6.04569 6.18861 6.24065 6.24564 6.40774 Alpha virt. eigenvalues -- 6.42283 6.80810 6.87164 6.98067 7.04432 Alpha virt. eigenvalues -- 7.24139 7.28959 7.55932 7.69497 7.87274 Alpha virt. eigenvalues -- 23.62258 23.92449 23.97749 24.00236 24.05928 Alpha virt. eigenvalues -- 24.09350 24.15341 24.17842 48.11236 50.04265 Alpha virt. eigenvalues -- 289.76702 289.90485 290.101561020.95233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.810148 -0.541881 0.256663 -0.184660 0.005506 -0.075621 2 C -0.541881 6.582234 -1.201915 0.299228 -0.142070 0.183934 3 C 0.256663 -1.201915 7.130622 -0.437732 -0.053123 -0.252272 4 C -0.184660 0.299228 -0.437732 8.867922 -1.235773 -0.514078 5 C 0.005506 -0.142070 -0.053123 -1.235773 7.022510 0.073097 6 C -0.075621 0.183934 -0.252272 -0.514078 0.073097 6.701178 7 C -0.043131 0.164079 0.018065 -0.336634 0.218312 0.060005 8 C 0.095348 0.067115 -0.111294 -1.028659 -0.088386 -0.243054 9 H -0.019121 0.025318 -0.092084 0.022439 -0.000450 0.022138 10 H 0.001499 0.000507 0.027702 0.004880 0.017464 -0.059736 11 H 0.000541 0.000677 -0.008187 -0.004083 -0.104391 0.468630 12 Br 0.003882 -0.005170 0.031506 0.116448 -0.145168 0.057932 13 H 0.008531 -0.007395 -0.048303 0.485684 -0.114340 -0.003033 14 O 0.001883 0.229878 -0.036661 0.070082 0.064863 -0.013856 15 H 0.431316 -0.040370 -0.007162 -0.001704 0.001930 -0.000196 16 H 0.383653 -0.013763 -0.014617 0.013069 -0.002131 0.001433 17 H 0.383653 -0.013763 -0.014617 0.013069 -0.002131 0.001433 7 8 9 10 11 12 1 C -0.043131 0.095348 -0.019121 0.001499 0.000541 0.003882 2 C 0.164079 0.067115 0.025318 0.000507 0.000677 -0.005170 3 C 0.018065 -0.111294 -0.092084 0.027702 -0.008187 0.031506 4 C -0.336634 -1.028659 0.022439 0.004880 -0.004083 0.116448 5 C 0.218312 -0.088386 -0.000450 0.017464 -0.104391 -0.145168 6 C 0.060005 -0.243054 0.022138 -0.059736 0.468630 0.057932 7 C 5.890025 -0.147867 -0.008823 0.406788 -0.056808 0.060238 8 C -0.147867 8.050575 0.378671 -0.060502 0.041154 0.004395 9 H -0.008823 0.378671 0.579530 -0.005418 -0.000393 -0.000022 10 H 0.406788 -0.060502 -0.005418 0.577691 -0.005467 -0.000280 11 H -0.056808 0.041154 -0.000393 -0.005467 0.551473 -0.004317 12 Br 0.060238 0.004395 -0.000022 -0.000280 -0.004317 34.934294 13 H -0.010045 0.025169 -0.000349 0.000060 0.000089 -0.006470 14 O 0.000925 -0.150545 0.000389 0.000019 -0.000006 0.003058 15 H -0.000189 -0.003745 0.000116 -0.000001 -0.000000 -0.000027 16 H 0.010311 -0.012880 -0.000742 -0.000003 -0.000000 -0.000030 17 H 0.010311 -0.012880 -0.000742 -0.000003 -0.000000 -0.000030 13 14 15 16 17 1 C 0.008531 0.001883 0.431316 0.383653 0.383653 2 C -0.007395 0.229878 -0.040370 -0.013763 -0.013763 3 C -0.048303 -0.036661 -0.007162 -0.014617 -0.014617 4 C 0.485684 0.070082 -0.001704 0.013069 0.013069 5 C -0.114340 0.064863 0.001930 -0.002131 -0.002131 6 C -0.003033 -0.013856 -0.000196 0.001433 0.001433 7 C -0.010045 0.000925 -0.000189 0.010311 0.010311 8 C 0.025169 -0.150545 -0.003745 -0.012880 -0.012880 9 H -0.000349 0.000389 0.000116 -0.000742 -0.000742 10 H 0.000060 0.000019 -0.000001 -0.000003 -0.000003 11 H 0.000089 -0.000006 -0.000000 -0.000000 -0.000000 12 Br -0.006470 0.003058 -0.000027 -0.000030 -0.000030 13 H 0.502658 0.010443 -0.000030 -0.000017 -0.000017 14 O 0.010443 8.267369 0.004116 0.002204 0.002204 15 H -0.000030 0.004116 0.504126 -0.020999 -0.020999 16 H -0.000017 0.002204 -0.020999 0.547284 -0.034144 17 H -0.000017 0.002204 -0.020999 -0.034144 0.547284 Mulliken charges: 1 1 C -0.518207 2 C 0.413358 3 C 0.813413 4 C -0.149497 5 C 0.484282 6 C -0.407934 7 C -0.235562 8 C -0.802616 9 H 0.099544 10 H 0.094802 11 H 0.121089 12 Br -0.050241 13 H 0.157368 14 O -0.456364 15 H 0.153817 16 H 0.141375 17 H 0.141375 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.081641 2 C 0.413358 3 C 0.813413 4 C 0.007871 5 C 0.484282 6 C -0.286845 7 C -0.140761 8 C -0.703072 12 Br -0.050241 14 O -0.456364 APT charges: 1 1 C -0.125144 2 C 0.993456 3 C -0.239235 4 C -0.135592 5 C 0.365003 6 C -0.111666 7 C -0.034053 8 C -0.037060 9 H 0.052580 10 H 0.030236 11 H 0.067158 12 Br -0.255141 13 H 0.108051 14 O -0.737341 15 H 0.020077 16 H 0.019335 17 H 0.019335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.066396 2 C 0.993456 3 C -0.239235 4 C -0.027541 5 C 0.365003 6 C -0.044508 7 C -0.003817 8 C 0.015519 12 Br -0.255141 14 O -0.737341 Electronic spatial extent (au): = 2590.5436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0634 Y= -2.6154 Z= 0.0000 Tot= 4.0280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.4471 YY= -76.3068 ZZ= -73.2009 XY= -1.0843 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8712 YY= -5.9885 ZZ= -2.8826 XY= -1.0843 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.7982 YYY= -65.8694 ZZZ= 0.0000 XYY= -23.9597 XXY= 5.3779 XXZ= 0.0000 XZZ= -24.6640 YZZ= -1.1970 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1736.5260 YYYY= -1217.2364 ZZZZ= -90.9184 XXXY= -311.7576 XXXZ= -0.0000 YYYX= -393.4143 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -470.6638 XXZZ= -333.9443 YYZZ= -208.6019 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -114.6041 N-N= 6.948397354673D+02 E-N=-8.437403905316D+03 KE= 2.954146780584D+03 Symmetry A' KE= 2.565556330333D+03 Symmetry A" KE= 3.885904502511D+02 Exact polarizability: 155.437 15.350 134.259 -0.000 -0.000 69.934 Approx polarizability: 230.769 3.251 219.673 0.000 0.000 112.837 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 --- -0.0072 0.0050 0.0083 1.3199 1.7628 2.4228 Low frequencies --- 44.6825 135.2538 139.9827 Diagonal vibrational polarizability: 10.7614330 8.2820449 51.6531628 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 44.6823 135.2537 139.9827 Red. masses -- 4.1990 8.9954 5.3321 Frc consts -- 0.0049 0.0970 0.0616 IR Inten -- 3.5541 1.5718 0.0360 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.36 -0.19 0.21 -0.00 -0.00 -0.00 -0.10 2 6 0.00 -0.00 -0.02 -0.15 -0.07 -0.00 -0.00 -0.00 0.02 3 6 0.00 -0.00 -0.04 0.06 -0.15 -0.00 0.00 -0.00 0.28 4 6 0.00 -0.00 -0.03 0.08 -0.18 0.00 0.00 -0.00 0.41 5 6 -0.00 0.00 -0.03 0.07 -0.16 0.00 0.00 -0.00 0.18 6 6 -0.00 0.00 -0.08 0.06 -0.16 -0.00 0.00 -0.00 -0.09 7 6 -0.00 -0.00 -0.11 0.07 -0.15 -0.00 0.00 -0.00 -0.12 8 6 0.00 -0.00 -0.07 0.08 -0.14 -0.00 0.00 -0.00 0.06 9 1 0.00 -0.00 -0.08 0.08 -0.13 -0.00 0.00 -0.00 -0.05 10 1 -0.00 -0.00 -0.15 0.07 -0.14 -0.00 0.00 -0.00 -0.33 11 1 -0.00 0.00 -0.09 0.07 -0.17 -0.00 0.00 -0.00 -0.31 12 35 -0.00 -0.00 0.05 0.07 0.16 0.00 0.00 0.00 -0.05 13 1 0.00 -0.00 -0.01 0.08 -0.18 0.00 -0.00 -0.00 0.55 14 8 -0.00 -0.00 -0.29 -0.35 -0.21 0.00 -0.00 -0.00 -0.21 15 1 -0.00 0.00 0.45 -0.38 0.26 -0.00 -0.00 0.00 -0.07 16 1 -0.22 -0.03 0.46 -0.11 0.28 -0.00 0.12 -0.07 -0.20 17 1 0.22 0.03 0.46 -0.11 0.28 0.00 -0.12 0.07 -0.20 4 5 6 A" A" A' Frequencies -- 152.4396 181.4046 265.7777 Red. masses -- 1.0361 4.1559 4.1858 Frc consts -- 0.0142 0.0806 0.1742 IR Inten -- 0.0432 0.0389 4.6516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 -0.00 0.00 -0.07 0.12 0.31 -0.00 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.04 0.14 0.00 0.00 3 6 0.00 -0.00 -0.01 0.00 -0.00 0.12 0.16 -0.05 -0.00 4 6 0.00 -0.00 -0.01 0.00 -0.00 -0.12 0.12 0.04 0.00 5 6 0.00 -0.00 0.01 0.00 -0.00 -0.23 -0.01 0.09 0.00 6 6 0.00 -0.00 0.04 0.00 -0.00 -0.30 -0.05 0.05 0.00 7 6 0.00 -0.00 0.02 0.00 -0.00 0.03 -0.04 -0.05 0.00 8 6 0.00 -0.00 -0.01 0.00 -0.00 0.31 0.08 -0.10 0.00 9 1 0.00 -0.00 -0.03 0.00 -0.00 0.59 0.09 -0.18 0.00 10 1 0.00 -0.00 0.03 0.00 -0.00 0.08 -0.13 -0.11 0.00 11 1 0.00 -0.00 0.07 0.00 -0.00 -0.49 -0.10 0.08 0.00 12 35 0.00 0.00 -0.00 0.00 0.00 0.05 -0.09 -0.04 -0.00 13 1 0.00 -0.00 -0.03 0.00 -0.00 -0.17 0.22 0.10 -0.00 14 8 -0.00 -0.00 -0.01 -0.00 -0.00 -0.05 0.02 -0.08 0.00 15 1 -0.00 0.00 0.55 -0.00 0.00 0.02 -0.15 0.38 0.00 16 1 0.10 -0.49 -0.31 0.11 -0.10 -0.17 0.24 0.42 0.00 17 1 -0.10 0.49 -0.31 -0.11 0.10 -0.17 0.24 0.42 -0.00 7 8 9 A' A' A" Frequencies -- 304.6347 382.0347 423.2053 Red. masses -- 7.2649 6.2304 3.1136 Frc consts -- 0.3972 0.5358 0.3286 IR Inten -- 0.7457 2.2206 0.5083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 -0.00 0.06 0.22 -0.00 0.00 -0.00 0.02 2 6 -0.02 -0.04 0.00 0.04 0.12 -0.00 -0.00 -0.00 -0.15 3 6 -0.02 -0.02 0.00 -0.11 0.03 0.00 -0.00 -0.00 -0.18 4 6 -0.02 0.19 -0.00 -0.10 -0.15 0.00 -0.00 0.00 0.20 5 6 -0.07 0.24 -0.00 -0.03 -0.22 -0.00 0.00 0.00 -0.06 6 6 -0.27 0.14 -0.00 -0.11 -0.26 -0.00 0.00 0.00 -0.17 7 6 -0.30 -0.07 0.00 -0.13 -0.12 0.00 0.00 -0.00 0.23 8 6 -0.17 -0.12 -0.00 -0.20 -0.06 0.00 -0.00 0.00 -0.05 9 1 -0.16 -0.24 0.00 -0.19 -0.09 0.00 -0.00 0.00 -0.08 10 1 -0.40 -0.14 0.00 -0.02 -0.05 0.00 0.00 -0.00 0.54 11 1 -0.47 0.24 0.00 -0.10 -0.26 -0.00 0.00 0.00 -0.33 12 35 0.17 -0.04 0.00 0.05 0.02 -0.00 0.00 0.00 0.00 13 1 0.08 0.25 0.00 -0.26 -0.26 -0.00 -0.00 0.00 0.54 14 8 -0.09 -0.09 -0.00 0.21 0.24 0.00 -0.00 -0.00 0.05 15 1 -0.08 0.04 0.00 -0.13 0.27 0.00 -0.00 -0.00 0.16 16 1 -0.02 0.04 -0.00 0.15 0.30 0.00 -0.18 -0.06 0.07 17 1 -0.02 0.04 0.00 0.15 0.30 -0.00 0.18 0.06 0.07 10 11 12 A' A" A' Frequencies -- 480.4626 482.4329 595.7572 Red. masses -- 4.1327 3.8524 4.3710 Frc consts -- 0.5621 0.5283 0.9140 IR Inten -- 1.9484 4.5070 28.4513 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.07 -0.00 -0.00 -0.00 0.00 0.30 -0.02 -0.00 2 6 -0.07 0.22 0.00 -0.00 0.00 -0.21 0.11 0.16 -0.00 3 6 0.18 -0.01 0.00 0.00 -0.00 -0.16 0.05 0.13 0.00 4 6 0.20 -0.03 0.00 0.00 -0.00 -0.05 0.03 -0.05 0.00 5 6 0.04 0.03 -0.00 0.00 0.00 0.35 0.01 -0.08 -0.00 6 6 -0.07 -0.03 0.00 -0.00 -0.00 -0.06 -0.07 -0.12 0.00 7 6 -0.05 -0.10 0.00 -0.00 -0.00 -0.11 -0.09 0.08 -0.00 8 6 0.10 -0.14 -0.00 0.00 -0.00 0.21 -0.09 0.09 0.00 9 1 0.11 -0.34 -0.00 0.00 -0.00 0.45 -0.08 -0.02 -0.00 10 1 -0.13 -0.15 0.00 -0.00 -0.00 -0.35 0.02 0.15 -0.00 11 1 -0.14 0.01 0.00 -0.00 0.00 -0.37 -0.01 -0.15 0.00 12 35 -0.02 -0.01 0.00 -0.00 -0.00 -0.01 0.00 -0.00 0.00 13 1 0.27 0.02 0.00 0.00 0.00 -0.27 -0.10 -0.14 -0.00 14 8 -0.07 0.24 -0.00 -0.00 0.00 0.08 -0.25 -0.10 0.00 15 1 0.33 -0.18 -0.00 0.00 -0.00 0.21 0.72 -0.12 0.00 16 1 -0.31 -0.28 -0.01 -0.27 -0.07 0.10 0.13 -0.20 -0.01 17 1 -0.31 -0.28 0.01 0.27 0.07 0.10 0.13 -0.20 0.01 13 14 15 A" A' A" Frequencies -- 620.7487 673.4948 697.0051 Red. masses -- 2.9737 6.8026 2.1205 Frc consts -- 0.6751 1.8180 0.6070 IR Inten -- 0.6430 23.3888 22.2619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.09 -0.02 -0.00 -0.00 -0.00 -0.01 2 6 0.00 0.00 0.26 -0.02 -0.08 -0.00 -0.00 -0.00 -0.05 3 6 0.00 0.00 -0.18 0.11 -0.03 0.00 -0.00 0.00 0.19 4 6 0.00 -0.00 -0.06 0.12 -0.30 0.00 0.00 0.00 -0.10 5 6 -0.00 -0.00 0.20 -0.25 -0.12 0.00 0.00 0.00 0.10 6 6 -0.00 -0.00 -0.11 -0.19 0.04 -0.00 0.00 -0.00 -0.08 7 6 -0.00 0.00 0.09 -0.21 0.39 0.00 0.00 -0.00 0.16 8 6 -0.00 0.00 -0.06 0.22 0.15 -0.00 -0.00 0.00 -0.10 9 1 -0.00 0.00 0.10 0.23 -0.10 -0.00 -0.00 0.00 -0.60 10 1 0.00 0.00 0.22 -0.31 0.33 -0.00 0.00 -0.00 -0.09 11 1 0.00 -0.00 -0.33 0.14 -0.12 -0.00 -0.00 0.00 -0.49 12 35 0.00 -0.00 -0.00 0.03 -0.00 -0.00 -0.00 0.00 0.00 13 1 -0.00 -0.00 -0.02 0.20 -0.24 -0.00 -0.00 0.00 -0.49 14 8 -0.00 -0.00 -0.08 0.08 -0.02 0.00 0.00 -0.00 0.02 15 1 0.00 -0.00 -0.30 -0.27 0.02 -0.00 -0.00 -0.00 0.07 16 1 0.50 0.10 -0.17 -0.02 0.06 0.01 -0.14 -0.02 0.04 17 1 -0.50 -0.10 -0.17 -0.02 0.06 -0.01 0.14 0.02 0.04 16 17 18 A' A" A" Frequencies -- 780.5452 797.2264 927.7185 Red. masses -- 6.3170 1.4282 1.3713 Frc consts -- 2.2676 0.5348 0.6954 IR Inten -- 24.6105 30.4741 0.0777 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 -0.03 -0.00 0.00 0.00 -0.02 0.00 -0.00 -0.01 2 6 0.08 -0.09 -0.00 -0.00 0.00 -0.02 -0.00 -0.00 0.01 3 6 0.12 0.21 0.00 -0.00 -0.00 0.09 -0.00 -0.00 0.02 4 6 0.23 0.11 -0.00 -0.00 -0.00 -0.02 0.00 0.00 0.02 5 6 0.32 0.02 0.00 -0.00 -0.00 0.08 0.00 0.00 -0.04 6 6 -0.05 -0.24 -0.00 0.00 0.00 -0.09 -0.00 -0.00 0.12 7 6 -0.11 0.08 -0.00 0.00 -0.00 -0.06 -0.00 0.00 0.01 8 6 -0.21 0.13 -0.00 0.00 -0.00 -0.10 0.00 0.00 -0.12 9 1 -0.20 -0.05 0.00 0.00 0.00 0.45 0.00 0.00 0.70 10 1 0.22 0.31 0.00 -0.00 -0.00 0.73 -0.00 -0.00 -0.04 11 1 -0.14 -0.20 0.00 0.00 0.00 0.44 -0.00 0.00 -0.67 12 35 -0.03 -0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.09 0.01 0.00 -0.00 -0.00 -0.12 0.00 0.00 -0.11 14 8 0.09 -0.12 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 15 1 -0.44 0.01 0.00 0.00 0.00 0.06 -0.00 -0.00 0.04 16 1 -0.20 0.02 0.00 -0.10 -0.01 0.03 -0.06 -0.00 0.02 17 1 -0.20 0.02 -0.00 0.10 0.01 0.03 0.06 0.00 0.02 19 20 21 A" A' A" Frequencies -- 946.4948 966.3636 990.8784 Red. masses -- 1.3896 2.1086 1.3407 Frc consts -- 0.7335 1.1602 0.7756 IR Inten -- 9.2344 17.6973 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.03 -0.13 0.14 -0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.02 0.17 0.05 -0.00 0.00 0.00 -0.00 3 6 -0.00 -0.00 0.05 0.02 0.01 0.00 0.00 0.00 0.01 4 6 0.00 0.00 -0.16 -0.06 -0.01 -0.00 0.00 -0.00 -0.04 5 6 0.00 -0.00 0.05 -0.09 -0.02 0.00 -0.00 -0.00 0.00 6 6 -0.00 -0.00 -0.00 0.03 0.03 0.00 0.00 0.00 0.09 7 6 -0.00 0.00 0.03 0.02 -0.02 0.00 0.00 -0.00 -0.13 8 6 0.00 0.00 -0.02 -0.02 -0.01 -0.00 -0.00 -0.00 0.07 9 1 0.00 0.00 0.11 -0.02 -0.03 0.00 -0.00 -0.00 -0.42 10 1 -0.00 0.00 -0.18 0.00 -0.03 -0.00 0.00 0.00 0.71 11 1 -0.00 0.00 -0.01 0.11 -0.01 -0.00 0.00 0.00 -0.51 12 35 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.94 -0.10 -0.03 0.00 0.00 -0.00 0.18 14 8 -0.00 0.00 -0.00 0.06 -0.09 0.00 -0.00 -0.00 0.00 15 1 -0.00 0.00 0.07 0.51 -0.03 0.00 -0.00 0.00 -0.01 16 1 -0.14 -0.01 0.03 -0.47 -0.29 -0.06 0.00 -0.00 -0.00 17 1 0.14 0.01 0.03 -0.47 -0.29 0.06 -0.00 0.00 -0.00 22 23 24 A' A" A' Frequencies -- 1017.8464 1048.4913 1086.9794 Red. masses -- 5.9247 1.9100 3.1336 Frc consts -- 3.6165 1.2371 2.1814 IR Inten -- 2.4522 0.6361 19.6905 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.00 0.00 -0.16 0.03 0.07 0.00 2 6 0.00 -0.01 -0.00 0.00 0.00 0.21 -0.06 -0.03 0.00 3 6 -0.01 -0.01 0.00 0.00 0.00 -0.08 -0.06 -0.10 -0.00 4 6 -0.26 0.30 -0.00 -0.00 0.00 0.03 -0.06 -0.03 -0.00 5 6 0.07 -0.00 -0.00 -0.00 0.00 -0.00 0.29 -0.03 0.00 6 6 -0.15 -0.31 0.00 0.00 -0.00 -0.01 0.10 0.12 0.00 7 6 -0.05 0.05 -0.00 -0.00 -0.00 -0.00 -0.15 0.15 -0.00 8 6 0.41 0.01 0.00 0.00 0.00 0.03 -0.01 -0.09 0.00 9 1 0.43 -0.09 -0.00 0.00 -0.00 -0.12 0.00 -0.41 -0.00 10 1 -0.13 -0.02 0.00 -0.00 -0.00 0.01 -0.45 -0.03 0.00 11 1 -0.16 -0.32 -0.00 0.00 -0.00 0.02 0.22 0.09 -0.00 12 35 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 13 1 -0.38 0.23 0.00 -0.00 0.00 -0.17 -0.44 -0.29 0.00 14 8 0.00 -0.01 0.00 0.00 -0.00 -0.04 0.02 0.01 -0.00 15 1 0.09 -0.01 -0.00 -0.00 0.00 0.34 0.28 0.00 -0.00 16 1 -0.05 -0.03 -0.00 -0.60 -0.01 0.15 -0.06 -0.09 -0.03 17 1 -0.05 -0.03 0.00 0.60 0.01 0.15 -0.06 -0.09 0.03 25 26 27 A' A' A' Frequencies -- 1094.5254 1123.6941 1196.8738 Red. masses -- 1.8983 1.6135 1.1484 Frc consts -- 1.3399 1.2004 0.9692 IR Inten -- 0.3457 2.1998 6.9732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.09 0.00 -0.01 -0.05 0.00 0.01 0.01 -0.00 2 6 0.09 0.05 -0.00 0.04 0.03 -0.00 -0.01 -0.01 0.00 3 6 0.07 0.17 0.00 0.05 0.03 0.00 0.00 0.01 0.00 4 6 -0.06 -0.05 0.00 -0.04 0.09 0.00 -0.02 -0.01 0.00 5 6 0.01 -0.02 -0.00 -0.10 -0.02 -0.00 -0.01 -0.01 -0.00 6 6 0.01 0.08 -0.00 0.10 -0.02 -0.00 -0.04 0.03 -0.00 7 6 -0.00 -0.09 0.00 -0.03 0.06 0.00 0.06 0.04 0.00 8 6 0.06 0.00 -0.00 -0.06 -0.09 -0.00 0.00 -0.06 -0.00 9 1 0.07 -0.10 0.00 -0.03 -0.57 0.00 0.03 -0.49 0.00 10 1 -0.28 -0.28 -0.00 0.04 0.11 -0.00 0.58 0.39 -0.00 11 1 -0.12 0.15 0.00 0.63 -0.28 0.00 -0.41 0.21 -0.00 12 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.58 -0.40 -0.00 0.08 0.18 -0.00 -0.19 -0.12 -0.00 14 8 -0.02 -0.02 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 15 1 -0.42 0.00 -0.00 -0.25 0.01 -0.00 0.01 0.01 -0.00 16 1 0.07 0.12 0.05 0.07 0.08 0.03 0.00 -0.01 -0.01 17 1 0.07 0.12 -0.05 0.07 0.08 -0.03 0.00 -0.01 0.01 28 29 30 A' A' A' Frequencies -- 1261.2202 1303.6319 1336.1007 Red. masses -- 3.3307 2.1042 2.4742 Frc consts -- 3.1215 2.1069 2.6023 IR Inten -- 272.2116 2.1038 2.0684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.10 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.00 2 6 0.26 0.21 -0.00 0.01 0.02 -0.00 -0.01 -0.01 -0.00 3 6 -0.11 -0.21 -0.00 0.14 -0.16 0.00 0.08 -0.01 0.00 4 6 -0.05 -0.02 -0.00 -0.04 -0.04 -0.00 -0.16 -0.12 -0.00 5 6 0.10 -0.06 0.00 -0.02 0.19 -0.00 0.01 0.08 -0.00 6 6 -0.02 0.02 -0.00 0.03 -0.05 0.00 0.17 -0.06 0.00 7 6 -0.01 0.09 0.00 -0.08 -0.03 -0.00 -0.11 -0.07 -0.00 8 6 -0.00 -0.04 0.00 -0.03 0.03 -0.00 0.00 0.17 -0.00 9 1 -0.02 0.27 -0.00 -0.05 0.38 0.00 0.05 -0.52 0.00 10 1 0.06 0.15 -0.00 0.40 0.29 0.00 -0.09 -0.05 0.00 11 1 -0.31 0.17 0.00 0.25 -0.16 -0.00 -0.44 0.24 -0.00 12 35 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 0.34 0.24 -0.00 -0.53 -0.37 -0.00 0.49 0.31 0.00 14 8 -0.05 -0.00 0.00 -0.01 0.03 0.00 0.00 0.01 0.00 15 1 -0.55 0.02 -0.00 -0.02 -0.02 -0.00 -0.01 0.01 0.00 16 1 -0.08 0.15 0.14 0.01 0.04 0.02 -0.01 -0.02 -0.01 17 1 -0.08 0.15 -0.14 0.01 0.04 -0.02 -0.01 -0.02 0.01 31 32 33 A' A' A' Frequencies -- 1386.7323 1449.1165 1470.4909 Red. masses -- 1.3015 2.9433 1.0605 Frc consts -- 1.4746 3.6416 1.3511 IR Inten -- 35.9270 48.8364 11.5659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.02 -0.00 0.04 0.00 0.00 -0.01 -0.05 -0.00 2 6 0.03 0.02 0.00 -0.06 -0.06 0.00 -0.02 0.00 -0.00 3 6 0.02 -0.01 -0.00 0.25 -0.02 -0.00 -0.01 0.02 0.00 4 6 -0.02 0.01 -0.00 -0.06 0.14 0.00 0.00 -0.01 0.00 5 6 0.00 -0.03 0.00 -0.06 -0.21 -0.00 0.00 0.00 0.00 6 6 0.01 0.01 -0.00 0.11 0.02 0.00 0.00 0.00 -0.00 7 6 -0.00 0.01 -0.00 -0.04 0.08 0.00 -0.01 -0.01 0.00 8 6 -0.01 -0.01 0.00 -0.07 -0.08 -0.00 0.01 -0.00 -0.00 9 1 -0.01 0.06 -0.00 -0.12 0.58 0.00 0.01 -0.03 0.00 10 1 -0.01 0.01 0.00 -0.13 0.05 -0.00 0.03 0.01 -0.00 11 1 -0.07 0.05 -0.00 -0.52 0.33 -0.00 0.02 -0.01 0.00 12 35 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 0.03 0.04 0.00 -0.12 0.12 -0.00 0.02 0.01 -0.00 14 8 -0.00 -0.00 -0.00 -0.01 0.03 0.00 0.02 -0.02 -0.00 15 1 0.47 -0.16 -0.00 -0.03 0.01 -0.00 0.43 -0.14 0.00 16 1 0.53 0.12 -0.24 -0.12 0.01 0.08 -0.17 0.49 0.36 17 1 0.53 0.12 0.24 -0.12 0.01 -0.08 -0.17 0.49 -0.36 34 35 36 A" A' A' Frequencies -- 1479.5779 1503.7205 1602.0654 Red. masses -- 1.0469 2.1586 5.4987 Frc consts -- 1.3503 2.8758 8.3152 IR Inten -- 11.1792 13.4078 35.8115 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 0.00 0.01 -0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 -0.02 -0.01 -0.02 -0.00 -0.00 0.06 -0.00 3 6 0.00 -0.00 0.00 0.02 0.12 0.00 -0.27 0.10 -0.00 4 6 -0.00 0.00 -0.00 -0.10 -0.05 0.00 0.23 0.06 -0.00 5 6 -0.00 -0.00 -0.00 0.10 -0.08 -0.00 -0.15 0.04 0.00 6 6 0.00 -0.00 -0.00 -0.05 0.13 0.00 0.33 -0.10 -0.00 7 6 0.00 0.00 -0.00 -0.14 -0.11 -0.00 -0.28 -0.03 -0.00 8 6 -0.00 -0.00 0.00 0.08 -0.06 0.00 0.15 -0.13 0.00 9 1 -0.00 0.00 -0.01 0.07 0.38 -0.00 0.14 0.30 -0.00 10 1 -0.00 -0.00 0.00 0.54 0.35 -0.00 0.22 0.33 0.00 11 1 -0.00 0.00 0.00 0.37 -0.06 -0.00 -0.41 0.27 0.00 12 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 13 1 -0.00 -0.00 0.00 0.35 0.25 0.00 -0.18 -0.21 0.00 14 8 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.05 -0.00 15 1 0.00 -0.00 0.72 -0.02 0.01 0.00 -0.03 0.01 -0.00 16 1 0.26 0.41 0.06 -0.00 -0.05 -0.03 0.02 -0.03 -0.03 17 1 -0.26 -0.41 0.06 -0.00 -0.05 0.03 0.02 -0.03 0.03 37 38 39 A' A' A' Frequencies -- 1623.9536 1744.1775 3033.4759 Red. masses -- 5.7028 10.7704 1.0375 Frc consts -- 8.8611 19.3047 5.6250 IR Inten -- 6.1008 186.2277 2.4090 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.00 0.04 -0.03 0.00 -0.05 0.02 0.00 2 6 -0.01 0.05 -0.00 -0.46 0.58 0.00 0.00 0.00 0.00 3 6 -0.02 -0.22 -0.00 0.11 -0.02 0.00 -0.00 0.00 -0.00 4 6 0.16 0.22 -0.00 -0.07 -0.01 -0.00 -0.00 -0.00 -0.00 5 6 -0.03 -0.27 -0.00 0.02 0.01 0.00 -0.00 0.00 0.00 6 6 -0.03 0.16 0.00 -0.02 -0.00 -0.00 0.00 -0.00 -0.00 7 6 -0.13 -0.23 -0.00 0.04 0.03 -0.00 -0.00 -0.00 -0.00 8 6 0.02 0.36 0.00 -0.03 -0.04 -0.00 0.00 0.00 -0.00 9 1 0.08 -0.53 -0.00 -0.04 0.06 -0.00 -0.02 -0.00 -0.00 10 1 0.31 0.05 0.00 -0.05 -0.03 0.00 0.00 -0.00 0.00 11 1 0.20 0.06 0.00 0.01 -0.02 0.00 0.00 -0.00 0.00 12 35 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.36 -0.11 0.00 0.05 0.09 0.00 0.00 -0.00 0.00 14 8 0.01 -0.01 0.00 0.29 -0.39 -0.00 0.00 -0.00 -0.00 15 1 -0.03 0.00 0.00 -0.29 0.07 -0.00 0.08 0.37 0.00 16 1 0.02 0.01 0.00 0.16 -0.09 -0.11 0.25 -0.28 0.53 17 1 0.02 0.01 -0.00 0.16 -0.09 0.11 0.25 -0.28 -0.53 40 41 42 A" A' A' Frequencies -- 3088.6085 3141.3797 3175.2093 Red. masses -- 1.0991 1.1012 1.0878 Frc consts -- 6.1776 6.4024 6.4619 IR Inten -- 6.0487 10.0595 4.7795 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 -0.00 -0.09 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 5 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 6 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.01 0.02 0.00 7 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.04 -0.06 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 0.00 9 1 -0.00 -0.00 -0.00 0.02 0.00 0.00 0.33 0.02 -0.00 10 1 -0.00 0.00 0.00 -0.00 0.01 -0.00 -0.50 0.75 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.12 -0.24 -0.00 12 35 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 13 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 14 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 15 1 -0.00 -0.00 -0.02 0.21 0.90 0.00 -0.00 -0.01 0.00 16 1 0.29 -0.32 0.56 -0.10 0.10 -0.21 0.00 -0.00 0.01 17 1 -0.29 0.32 0.56 -0.10 0.10 0.21 0.00 -0.00 -0.01 43 44 45 A' A' A' Frequencies -- 3196.9812 3202.4336 3209.7672 Red. masses -- 1.0907 1.0950 1.0911 Frc consts -- 6.5683 6.6164 6.6228 IR Inten -- 3.0607 3.4425 5.7743 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.05 -0.07 -0.00 5 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 6 6 -0.02 -0.04 -0.00 -0.03 -0.06 0.00 0.00 0.00 -0.00 7 6 -0.00 0.01 0.00 0.02 -0.03 -0.00 -0.00 0.00 0.00 8 6 -0.07 -0.00 0.00 0.04 0.00 0.00 -0.00 0.00 0.00 9 1 0.83 0.05 0.00 -0.45 -0.03 -0.00 0.01 0.00 -0.00 10 1 0.07 -0.12 0.00 -0.22 0.33 -0.00 0.02 -0.03 0.00 11 1 0.24 0.48 -0.00 0.35 0.71 0.00 -0.01 -0.02 -0.00 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 13 1 0.00 -0.00 -0.00 -0.02 0.04 0.00 -0.55 0.83 0.00 14 8 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 15 1 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 16 1 0.01 -0.01 0.01 -0.00 0.00 -0.01 0.00 -0.00 0.00 17 1 0.01 -0.01 -0.01 -0.00 0.00 0.01 0.00 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 879.120417 3847.920380 4715.863654 X 0.877517 -0.479546 0.000000 Y 0.479546 0.877517 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09852 0.02251 0.01837 Rotational constants (GHZ): 2.05289 0.46902 0.38270 Zero-point vibrational energy 333552.3 (Joules/Mol) 79.72092 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 64.29 194.60 201.40 219.33 261.00 (Kelvin) 382.39 438.30 549.66 608.90 691.28 694.11 857.16 893.12 969.01 1002.83 1123.03 1147.03 1334.78 1361.79 1390.38 1425.65 1464.45 1508.55 1563.92 1574.78 1616.75 1722.03 1814.61 1875.64 1922.35 1995.20 2084.96 2115.71 2128.78 2163.52 2305.01 2336.51 2509.48 4364.50 4443.82 4519.74 4568.42 4599.74 4607.59 4618.14 Zero-point correction= 0.127043 (Hartree/Particle) Thermal correction to Energy= 0.136366 Thermal correction to Enthalpy= 0.137310 Thermal correction to Gibbs Free Energy= 0.090808 Sum of electronic and zero-point Energies= -2958.422613 Sum of electronic and thermal Energies= -2958.413290 Sum of electronic and thermal Enthalpies= -2958.412346 Sum of electronic and thermal Free Energies= -2958.458848 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.571 33.982 97.872 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.145 Vibrational 83.793 28.020 24.973 Vibration 1 0.595 1.980 5.040 Vibration 2 0.613 1.918 2.870 Vibration 3 0.615 1.913 2.804 Vibration 4 0.619 1.900 2.642 Vibration 5 0.630 1.865 2.314 Vibration 6 0.672 1.736 1.624 Vibration 7 0.696 1.665 1.391 Vibration 8 0.751 1.508 1.031 Vibration 9 0.785 1.420 0.881 Vibration 10 0.837 1.293 0.709 Vibration 11 0.839 1.289 0.704 Vibration 12 0.954 1.041 0.457 Vibration 13 0.981 0.988 0.415 Q Log10(Q) Ln(Q) Total Bot 0.170333D-41 -41.768702 -96.175991 Total V=0 0.464669D+17 16.667144 38.377516 Vib (Bot) 0.108815D-55 -55.963312 -128.860288 Vib (Bot) 1 0.462876D+01 0.665465 1.532289 Vib (Bot) 2 0.150526D+01 0.177610 0.408963 Vib (Bot) 3 0.145258D+01 0.162141 0.373343 Vib (Bot) 4 0.132921D+01 0.123595 0.284588 Vib (Bot) 5 0.110666D+01 0.044014 0.101345 Vib (Bot) 6 0.728709D+00 -0.137446 -0.316481 Vib (Bot) 7 0.622639D+00 -0.205764 -0.473788 Vib (Bot) 8 0.472595D+00 -0.325511 -0.749516 Vib (Bot) 9 0.413885D+00 -0.383121 -0.882168 Vib (Bot) 10 0.347956D+00 -0.458475 -1.055679 Vib (Bot) 11 0.345949D+00 -0.460988 -1.061465 Vib (Bot) 12 0.251731D+00 -0.599063 -1.379393 Vib (Bot) 13 0.235401D+00 -0.628191 -1.446464 Vib (V=0) 0.296848D+03 2.472534 5.693219 Vib (V=0) 1 0.515569D+01 0.712287 1.640101 Vib (V=0) 2 0.208613D+01 0.319341 0.735309 Vib (V=0) 3 0.203623D+01 0.308826 0.711099 Vib (V=0) 4 0.192014D+01 0.283334 0.652401 Vib (V=0) 5 0.171437D+01 0.234104 0.539045 Vib (V=0) 6 0.138375D+01 0.141058 0.324798 Vib (V=0) 7 0.129855D+01 0.113458 0.261247 Vib (V=0) 8 0.118800D+01 0.074817 0.172273 Vib (V=0) 9 0.114908D+01 0.060349 0.138959 Vib (V=0) 10 0.110916D+01 0.044993 0.103601 Vib (V=0) 11 0.110801D+01 0.044545 0.102569 Vib (V=0) 12 0.105979D+01 0.025221 0.058074 Vib (V=0) 13 0.105264D+01 0.022281 0.051304 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.142976D+07 6.155263 14.173018 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003007 0.000000000 -0.000005775 2 6 0.000023069 0.000000000 -0.000144354 3 6 0.000100620 -0.000000000 -0.000024229 4 6 -0.000007175 -0.000000000 0.000035955 5 6 -0.000080683 -0.000000000 0.000031000 6 6 0.000019470 -0.000000000 -0.000120983 7 6 0.000086024 -0.000000000 0.000127930 8 6 -0.000164875 0.000000000 -0.000022403 9 1 0.000020589 -0.000000000 0.000002456 10 1 -0.000015477 -0.000000000 -0.000015613 11 1 -0.000006319 -0.000000000 0.000010088 12 35 0.000012689 0.000000000 -0.000003516 13 1 0.000012085 -0.000000000 -0.000010143 14 8 -0.000008520 0.000000000 0.000074210 15 1 0.000024483 -0.000000000 0.000005598 16 1 -0.000009494 0.000016401 0.000029890 17 1 -0.000009494 -0.000016401 0.000029890 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164875 RMS 0.000048019 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088725 RMS 0.000025100 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 --- 0.00130 0.00388 0.01488 0.01721 0.01758 Eigenvalues --- 0.02115 0.02358 0.02504 0.02643 0.02807 Eigenvalues --- 0.02938 0.03479 0.05494 0.05537 0.11015 Eigenvalues --- 0.11290 0.11874 0.12045 0.12454 0.13043 Eigenvalues --- 0.13083 0.14521 0.17417 0.18928 0.19034 Eigenvalues --- 0.20039 0.21316 0.23118 0.25310 0.28398 Eigenvalues --- 0.31365 0.33194 0.33254 0.34233 0.34894 Eigenvalues --- 0.35653 0.36144 0.36589 0.36768 0.41309 Eigenvalues --- 0.41578 0.45417 0.45987 0.50380 0.81598 Angle between quadratic step and forces= 24.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017475 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 9.69D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86253 -0.00006 0.00000 -0.00026 -0.00026 2.86226 R2 2.05545 -0.00002 0.00000 -0.00007 -0.00007 2.05538 R3 2.06563 -0.00000 0.00000 -0.00002 -0.00002 2.06561 R4 2.06563 -0.00000 0.00000 -0.00002 -0.00002 2.06561 R5 2.83966 -0.00001 0.00000 0.00006 0.00006 2.83972 R6 2.29458 0.00005 0.00000 0.00007 0.00007 2.29465 R7 2.64406 0.00002 0.00000 0.00014 0.00014 2.64420 R8 2.63948 -0.00009 0.00000 -0.00031 -0.00031 2.63917 R9 2.61198 -0.00003 0.00000 -0.00016 -0.00016 2.61182 R10 2.04321 -0.00002 0.00000 -0.00005 -0.00005 2.04316 R11 2.62810 0.00005 0.00000 0.00022 0.00022 2.62832 R12 3.62443 -0.00000 0.00000 -0.00005 -0.00005 3.62438 R13 2.62671 -0.00008 0.00000 -0.00030 -0.00030 2.62641 R14 2.04410 -0.00000 0.00000 0.00001 0.00001 2.04411 R15 2.62688 0.00006 0.00000 0.00028 0.00028 2.62716 R16 2.04691 -0.00001 0.00000 -0.00002 -0.00002 2.04689 R17 2.04427 -0.00000 0.00000 -0.00001 -0.00001 2.04426 A1 1.89693 0.00001 0.00000 0.00014 0.00014 1.89708 A2 1.93608 -0.00004 0.00000 -0.00029 -0.00029 1.93578 A3 1.93608 -0.00004 0.00000 -0.00029 -0.00029 1.93578 A4 1.90973 0.00001 0.00000 0.00004 0.00004 1.90978 A5 1.90973 0.00001 0.00000 0.00004 0.00004 1.90978 A6 1.87508 0.00004 0.00000 0.00037 0.00037 1.87544 A7 2.07469 0.00000 0.00000 -0.00002 -0.00002 2.07467 A8 2.10635 0.00007 0.00000 0.00030 0.00030 2.10665 A9 2.10214 -0.00007 0.00000 -0.00028 -0.00028 2.10186 A10 2.05695 -0.00003 0.00000 -0.00015 -0.00015 2.05681 A11 2.14121 -0.00001 0.00000 0.00001 0.00001 2.14122 A12 2.08502 0.00003 0.00000 0.00014 0.00014 2.08516 A13 2.08661 -0.00001 0.00000 -0.00007 -0.00007 2.08654 A14 2.07278 0.00000 0.00000 -0.00005 -0.00005 2.07273 A15 2.12379 0.00001 0.00000 0.00012 0.00012 2.12391 A16 2.11841 -0.00002 0.00000 -0.00006 -0.00006 2.11834 A17 2.08560 0.00003 0.00000 0.00022 0.00022 2.08581 A18 2.07918 -0.00002 0.00000 -0.00015 -0.00015 2.07903 A19 2.07664 0.00002 0.00000 0.00010 0.00010 2.07675 A20 2.10094 -0.00002 0.00000 -0.00021 -0.00021 2.10073 A21 2.10560 0.00000 0.00000 0.00010 0.00010 2.10570 A22 2.10189 -0.00001 0.00000 -0.00005 -0.00005 2.10184 A23 2.08482 0.00003 0.00000 0.00026 0.00026 2.08508 A24 2.09647 -0.00002 0.00000 -0.00020 -0.00020 2.09627 A25 2.09779 -0.00001 0.00000 -0.00006 -0.00006 2.09774 A26 2.10302 0.00003 0.00000 0.00025 0.00025 2.10327 A27 2.08237 -0.00001 0.00000 -0.00020 -0.00020 2.08218 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04127 -0.00000 0.00000 -0.00004 -0.00004 -1.04131 D4 2.10033 -0.00000 0.00000 -0.00004 -0.00004 2.10029 D5 1.04127 0.00000 0.00000 0.00004 0.00004 1.04131 D6 -2.10033 0.00000 0.00000 0.00004 0.00004 -2.10029 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D29 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D30 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D31 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D32 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D33 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D34 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-1.180590D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5148 -DE/DX = -0.0001 ! ! R2 R(1,15) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,16) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,17) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5027 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2142 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3992 -DE/DX = 0.0 ! ! R8 R(3,8) 1.3968 -DE/DX = -0.0001 ! ! R9 R(4,5) 1.3822 -DE/DX = 0.0 ! ! R10 R(4,13) 1.0812 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3907 -DE/DX = 0.0 ! ! R12 R(5,12) 1.918 -DE/DX = 0.0 ! ! R13 R(6,7) 1.39 -DE/DX = -0.0001 ! ! R14 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3901 -DE/DX = 0.0001 ! ! R16 R(7,10) 1.0832 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0818 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6863 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.929 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.929 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4197 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4197 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4341 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.8711 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.685 -DE/DX = 0.0001 ! ! A9 A(3,2,14) 120.4439 -DE/DX = -0.0001 ! ! A10 A(2,3,4) 117.8548 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.6825 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4627 -DE/DX = 0.0 ! ! A13 A(3,4,5) 119.5541 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.7616 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.6843 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.3759 -DE/DX = 0.0 ! ! A17 A(4,5,12) 119.496 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1281 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.983 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.375 -DE/DX = 0.0 ! ! A21 A(7,6,11) 120.642 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.4296 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.4516 -DE/DX = 0.0 ! ! A24 A(8,7,10) 120.1188 -DE/DX = 0.0 ! ! A25 A(3,8,7) 120.1947 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.4942 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.3111 -DE/DX = 0.0 ! ! D1 D(15,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(15,1,2,14) 0.0 -DE/DX = 0.0 ! ! D3 D(16,1,2,3) -59.6602 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3398 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6602 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3398 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D12 D(2,3,4,13) 0.0 -DE/DX = 0.0 ! ! D13 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,13) 180.0 -DE/DX = 0.0 ! ! D15 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D16 D(2,3,8,9) 0.0 -DE/DX = 0.0 ! ! D17 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D22 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D24 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D25 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D26 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D27 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D28 D(5,6,7,10) 180.0 -DE/DX = 0.0 ! ! D29 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D30 D(11,6,7,10) 0.0 -DE/DX = 0.0 ! ! D31 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D32 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D33 D(10,7,8,3) 180.0 -DE/DX = 0.0 ! ! D34 D(10,7,8,9) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158475D+01 0.402802D+01 0.134360D+02 x 0.112139D+01 0.285029D+01 0.950755D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.111978D+01 -0.284619D+01 -0.949388D+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 0.119877D+03 0.177639D+02 0.197650D+02 aniso 0.815800D+02 0.120889D+02 0.134507D+02 xx 0.131964D+03 0.195550D+02 0.217579D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.699340D+02 0.103632D+02 0.115306D+02 zx 0.134809D+02 0.199767D+01 0.222270D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157732D+03 0.233735D+02 0.260065D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.09691812 0.00000000 -0.06654527 6 2.14516526 0.00000000 -2.06622850 6 4.86339531 -0.00000000 -1.24470559 6 6.72226060 -0.00000000 -3.12503980 6 9.24385875 -0.00000000 -2.44386269 6 9.97967408 -0.00000000 0.07913078 6 8.13017379 -0.00000000 1.94431922 6 5.58501036 -0.00000000 1.29421872 1 4.17422079 -0.00000000 2.77364775 1 8.68717518 -0.00000000 3.91398529 1 11.96205232 -0.00000000 0.57765908 35 11.78934328 -0.00000000 -5.02397648 1 6.13965473 -0.00000000 -5.08342683 8 1.60453810 0.00000000 -4.29620695 1 -1.73448553 0.00000000 -0.99973446 1 0.24975390 -1.66510967 1.14624546 1 0.24975390 1.66510967 1.14624546 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.158475D+01 0.402802D+01 0.134360D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.158475D+01 0.402802D+01 0.134360D+02 Dipole polarizability, Alpha (dipole orientation). 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0949,0.00001640,-0.00002989\\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 38 minutes 5.6 seconds. Elapsed time: 0 days 0 hours 38 minutes 11.7 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 21 12:15:15 2026.