Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/261948/Gau-935464.inp" -scrdir="/scratch/webmo-1704971/261948/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 935465. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-May-2025 ****************************************** ------------------------------- #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'-bromoacetophenone ---------------------------- 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 Br 7 B9 8 A8 3 D7 0 H 6 B10 5 A9 4 D8 0 H 5 B11 6 A10 7 D9 0 H 4 B12 5 A11 6 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 1.91 B11 1.09 B12 1.09 B13 1.275 B14 1.09 B15 1.09 B16 1.09 A1 120. A2 120. A3 120. A4 120. A5 119.99999 A6 119.99999 A7 120. A8 119.99999 A9 120. A10 120. A11 119.99999 A12 119.99999 A13 109.47122 A14 109.47125 A15 109.47125 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 -59.99997 D14 59.99997 3 tetrahedral angles replaced. Add virtual bond connecting atoms H11 and C6 Dist= 3.61D+00. 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) 1.09 estimate D2E/DX2 ! ! R13 R(6,7) 1.4245 estimate D2E/DX2 ! ! R14 R(6,10) 2.184 estimate D2E/DX2 ! ! R15 R(6,11) 1.91 estimate D2E/DX2 ! ! R16 R(7,8) 1.4245 estimate D2E/DX2 ! ! R17 R(7,10) 1.09 estimate D2E/DX2 ! ! R18 R(8,9) 1.09 estimate D2E/DX2 ! ! R19 R(8,10) 2.184 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) 109.4712 estimate D2E/DX2 ! ! A5 A(15,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(16,1,17) 109.4712 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(5,6,10) 145.6081 estimate D2E/DX2 ! ! A21 A(5,6,11) 120.0 estimate D2E/DX2 ! ! A22 A(7,6,11) 120.0 estimate D2E/DX2 ! ! A23 A(10,6,11) 94.3919 estimate D2E/DX2 ! ! A24 A(6,7,8) 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(3,8,10) 145.6081 estimate D2E/DX2 ! ! A28 A(7,8,9) 120.0 estimate D2E/DX2 ! ! A29 A(9,8,10) 94.3919 estimate D2E/DX2 ! ! A30 A(6,10,8) 68.7838 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(2,3,8,10) 180.0 estimate D2E/DX2 ! ! D18 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D19 D(4,3,8,9) 180.0 estimate D2E/DX2 ! ! D20 D(4,3,8,10) 0.0 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 180.0 estimate D2E/DX2 ! ! D23 D(13,4,5,6) 180.0 estimate D2E/DX2 ! ! D24 D(13,4,5,12) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D26 D(4,5,6,10) 0.0 estimate D2E/DX2 ! ! D27 D(4,5,6,11) 180.0 estimate D2E/DX2 ! ! D28 D(12,5,6,7) 180.0 estimate D2E/DX2 ! ! D29 D(12,5,6,10) 180.0 estimate D2E/DX2 ! ! D30 D(12,5,6,11) 0.0 estimate D2E/DX2 ! ! D31 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D32 D(11,6,7,8) 180.0 estimate D2E/DX2 ! ! D33 D(5,6,10,8) 0.0 estimate D2E/DX2 ! ! D34 D(11,6,10,8) 180.0 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.0 estimate D2E/DX2 ! ! D36 D(6,7,8,9) 180.0 estimate D2E/DX2 ! ! D37 D(3,8,10,6) 0.0 estimate D2E/DX2 ! ! D38 D(9,8,10,6) 180.0 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= 97 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 2.567332 0.000000 4.446750 6 6 0 3.800985 0.000000 3.734500 7 6 0 3.800985 0.000000 2.310000 8 6 0 2.567332 0.000000 1.597750 9 1 0 2.567332 0.000000 0.507750 10 35 0 4.744953 0.000000 1.765000 11 1 0 5.455094 0.000000 4.689500 12 1 0 2.567332 0.000000 5.536750 13 1 0 0.389711 0.000000 4.279500 14 8 0 -1.104182 0.000000 2.177500 15 1 0 -1.027661 0.000000 -0.363333 16 1 0 0.513831 0.889981 -0.363333 17 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.667358 1.540000 0.000000 4 C 3.965500 2.567982 1.424500 0.000000 5 C 5.134664 3.878194 2.467306 1.424500 0.000000 6 C 5.328600 4.389000 2.849000 2.467306 1.424500 7 C 4.447875 3.878194 2.467306 2.849000 2.467306 8 C 3.023905 2.567982 1.424500 2.467306 2.849000 9 H 2.617060 2.767081 2.184034 3.454535 3.939000 10 Br 5.062589 4.750285 3.454536 3.939000 3.454535 11 H 7.193710 6.299000 4.759000 4.230613 2.897947 12 H 6.103015 4.750285 3.454536 2.184034 1.090000 13 H 4.297208 2.767081 2.184034 1.090000 2.184034 14 O 2.441459 1.275000 2.441459 2.892649 4.316192 15 H 1.089999 2.163045 3.566880 4.729499 6.005071 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 3.454536 2.184034 1.090000 0.000000 10 Br 2.184034 1.090000 2.184034 2.514500 0.000000 11 H 1.910000 2.897947 4.230613 5.081949 3.009485 12 H 2.184034 3.454535 3.939000 5.029000 4.355242 13 H 3.454536 3.939000 3.454535 4.355242 5.029000 14 O 5.146350 4.906957 3.717005 4.033371 5.863663 15 H 6.333093 5.519288 4.095097 3.699022 6.152469 16 H 5.328197 4.329453 2.975698 2.401608 4.819156 17 H 5.328197 4.329453 2.975698 2.401608 4.819156 11 12 13 14 15 11 H 0.000000 12 H 3.009485 0.000000 13 H 5.081949 2.514500 0.000000 14 O 7.023834 4.976402 2.578783 0.000000 15 H 8.219321 6.909049 4.854363 2.541985 0.000000 16 H 7.123150 6.310302 4.728993 3.140998 1.779962 17 H 7.123150 6.310302 4.728993 3.140998 1.779962 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 3.195828 1.225960 0.000000 2 6 0 1.862149 1.995959 0.000000 3 6 0 0.528470 1.225959 0.000000 4 6 0 -0.705183 1.938209 0.000000 5 6 0 -1.938836 1.225959 0.000000 6 6 0 -1.938836 -0.198541 0.000000 7 6 0 -0.705183 -0.910791 0.000000 8 6 0 0.528470 -0.198541 0.000000 9 1 0 1.472438 -0.743541 0.000000 10 35 0 -0.705183 -2.000791 0.000000 11 1 0 -3.592945 -1.153541 0.000000 12 1 0 -2.882804 1.770959 0.000000 13 1 0 -0.705184 3.028209 0.000000 14 8 0 1.862149 3.270959 0.000000 15 1 0 4.024314 1.934274 0.000000 16 1 0 3.253568 0.599302 0.889981 17 1 0 3.253568 0.599302 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0806981 0.5945485 0.4637706 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 777.6685055312 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= 2.66D-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) = -2957.25677426 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 1.9996 ********************************************************************** 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 -- -482.85292 -62.53215 -56.34650 -56.34637 -56.34492 Alpha occ. eigenvalues -- -19.12110 -10.29924 -10.28257 -10.23274 -10.21126 Alpha occ. eigenvalues -- -10.20665 -10.19746 -10.18749 -10.18658 -8.78385 Alpha occ. eigenvalues -- -6.62939 -6.59775 -6.59290 -2.75431 -2.72877 Alpha occ. eigenvalues -- -2.72529 -2.70287 -2.70286 -1.09911 -1.01980 Alpha occ. eigenvalues -- -0.84772 -0.79013 -0.75165 -0.71693 -0.69109 Alpha occ. eigenvalues -- -0.60659 -0.57025 -0.55689 -0.53006 -0.49686 Alpha occ. eigenvalues -- -0.48185 -0.45298 -0.44677 -0.44485 -0.42582 Alpha occ. eigenvalues -- -0.39602 -0.37575 -0.37375 -0.33771 -0.32580 Alpha occ. eigenvalues -- -0.27947 -0.27350 -0.25354 -0.20773 Alpha virt. eigenvalues -- -0.09636 -0.08536 -0.05394 -0.00891 -0.00839 Alpha virt. eigenvalues -- 0.01360 0.01634 0.03118 0.03431 0.03946 Alpha virt. eigenvalues -- 0.04557 0.05572 0.05727 0.06681 0.07248 Alpha virt. eigenvalues -- 0.07644 0.08453 0.08636 0.09867 0.10583 Alpha virt. eigenvalues -- 0.10914 0.11307 0.11469 0.12490 0.12983 Alpha virt. eigenvalues -- 0.13202 0.14193 0.14543 0.14637 0.15712 Alpha virt. eigenvalues -- 0.16067 0.16694 0.17819 0.18103 0.18767 Alpha virt. eigenvalues -- 0.18874 0.19495 0.20055 0.20605 0.21328 Alpha virt. eigenvalues -- 0.22288 0.22840 0.23468 0.23781 0.24267 Alpha virt. eigenvalues -- 0.25290 0.25616 0.26685 0.27593 0.27871 Alpha virt. eigenvalues -- 0.28313 0.29971 0.30292 0.30351 0.31712 Alpha virt. eigenvalues -- 0.33298 0.34488 0.37991 0.39896 0.40578 Alpha virt. eigenvalues -- 0.40826 0.40993 0.41774 0.42691 0.44131 Alpha virt. eigenvalues -- 0.44801 0.46316 0.47678 0.49391 0.49611 Alpha virt. eigenvalues -- 0.51256 0.52364 0.53269 0.53918 0.54527 Alpha virt. eigenvalues -- 0.54846 0.55827 0.57122 0.57754 0.59214 Alpha virt. eigenvalues -- 0.59666 0.59775 0.60854 0.62145 0.62250 Alpha virt. eigenvalues -- 0.63584 0.64369 0.65965 0.65983 0.67142 Alpha virt. eigenvalues -- 0.68209 0.69062 0.69824 0.70467 0.71597 Alpha virt. eigenvalues -- 0.73577 0.73725 0.75705 0.76065 0.78107 Alpha virt. eigenvalues -- 0.79578 0.79850 0.81437 0.82116 0.82506 Alpha virt. eigenvalues -- 0.84146 0.85224 0.86476 0.89400 0.94138 Alpha virt. eigenvalues -- 0.95550 0.96679 1.00212 1.00573 1.02014 Alpha virt. eigenvalues -- 1.04144 1.04328 1.08985 1.10743 1.11116 Alpha virt. eigenvalues -- 1.12764 1.13688 1.14883 1.14906 1.16201 Alpha virt. eigenvalues -- 1.17687 1.18068 1.19850 1.21573 1.24874 Alpha virt. eigenvalues -- 1.25681 1.26079 1.27590 1.28057 1.29841 Alpha virt. eigenvalues -- 1.30517 1.30881 1.31894 1.36834 1.37950 Alpha virt. eigenvalues -- 1.41123 1.42246 1.43378 1.47034 1.48595 Alpha virt. eigenvalues -- 1.50076 1.52556 1.56500 1.58345 1.61655 Alpha virt. eigenvalues -- 1.62393 1.64206 1.68167 1.69376 1.72610 Alpha virt. eigenvalues -- 1.74551 1.77156 1.78919 1.79548 1.84712 Alpha virt. eigenvalues -- 1.86430 1.92070 1.94847 1.95111 1.97981 Alpha virt. eigenvalues -- 1.99131 2.05272 2.05775 2.15267 2.16426 Alpha virt. eigenvalues -- 2.18556 2.22294 2.23626 2.26421 2.31145 Alpha virt. eigenvalues -- 2.35255 2.35932 2.36251 2.41742 2.42357 Alpha virt. eigenvalues -- 2.49087 2.54358 2.57623 2.59444 2.60295 Alpha virt. eigenvalues -- 2.60581 2.63665 2.65230 2.73525 2.74562 Alpha virt. eigenvalues -- 2.76001 2.77540 2.79740 2.80536 2.82782 Alpha virt. eigenvalues -- 2.87208 2.89724 2.90244 2.95975 2.98869 Alpha virt. eigenvalues -- 3.03315 3.04652 3.06397 3.10960 3.11808 Alpha virt. eigenvalues -- 3.14758 3.14923 3.16202 3.21471 3.25394 Alpha virt. eigenvalues -- 3.26318 3.26840 3.28889 3.34948 3.35772 Alpha virt. eigenvalues -- 3.36279 3.36529 3.38695 3.41575 3.43980 Alpha virt. eigenvalues -- 3.45383 3.45483 3.48423 3.48588 3.51672 Alpha virt. eigenvalues -- 3.52284 3.53191 3.53941 3.55521 3.55952 Alpha virt. eigenvalues -- 3.59477 3.61814 3.63668 3.66087 3.67343 Alpha virt. eigenvalues -- 3.68266 3.71535 3.72498 3.76917 3.79611 Alpha virt. eigenvalues -- 3.84381 3.85951 3.89006 3.93315 4.00452 Alpha virt. eigenvalues -- 4.00956 4.03508 4.09866 4.13110 4.19526 Alpha virt. eigenvalues -- 4.27320 4.31451 4.40928 4.49358 4.57156 Alpha virt. eigenvalues -- 4.73785 4.85151 5.06057 5.11016 5.32766 Alpha virt. eigenvalues -- 5.90238 6.18534 6.30202 6.36714 6.44914 Alpha virt. eigenvalues -- 6.72105 6.80116 6.85856 7.02191 7.24823 Alpha virt. eigenvalues -- 7.25339 7.37811 7.56600 7.87752 8.37426 Alpha virt. eigenvalues -- 23.72412 23.84284 23.93811 23.98979 23.99762 Alpha virt. eigenvalues -- 24.08830 24.14379 24.39522 48.40894 50.00909 Alpha virt. eigenvalues -- 289.82314 290.12400 290.767651021.40134 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.612450 -0.238698 0.106122 -0.038951 -0.017107 -0.002884 2 C -0.238698 6.661395 -1.485159 -0.483160 0.019092 0.169855 3 C 0.106122 -1.485159 7.729957 0.311726 0.090487 -0.540143 4 C -0.038951 -0.483160 0.311726 6.803447 -0.083002 0.172356 5 C -0.017107 0.019092 0.090487 -0.083002 6.458929 -0.853125 6 C -0.002884 0.169855 -0.540143 0.172356 -0.853125 7.708543 7 C 0.020460 -0.155935 0.564807 -0.642038 1.101180 -1.930612 8 C -0.123803 0.940470 -1.513420 -0.505740 -0.875247 1.124752 9 H -0.019237 0.046023 -0.096991 0.010452 -0.009414 0.014587 10 Br 0.006461 0.008250 0.044930 0.100254 0.061070 -0.001752 11 H 0.000088 0.002589 0.019556 0.011559 0.079386 0.346993 12 H 0.000043 0.004042 0.017842 -0.075181 0.360603 0.030385 13 H 0.005099 -0.006768 -0.071061 0.451194 -0.071229 0.016415 14 O -0.046314 0.346707 -0.090500 0.087614 0.028369 -0.005515 15 H 0.427252 -0.031215 -0.010498 0.001207 0.001259 -0.000420 16 H 0.383980 -0.023504 -0.011929 0.003349 0.000451 0.000168 17 H 0.383980 -0.023504 -0.011929 0.003349 0.000451 0.000168 7 8 9 10 11 12 1 C 0.020460 -0.123803 -0.019237 0.006461 0.000088 0.000043 2 C -0.155935 0.940470 0.046023 0.008250 0.002589 0.004042 3 C 0.564807 -1.513420 -0.096991 0.044930 0.019556 0.017842 4 C -0.642038 -0.505740 0.010452 0.100254 0.011559 -0.075181 5 C 1.101180 -0.875247 -0.009414 0.061070 0.079386 0.360603 6 C -1.930612 1.124752 0.014587 -0.001752 0.346993 0.030385 7 C 10.940135 -2.485085 -0.138371 -1.305351 -0.196823 -0.003339 8 C -2.485085 10.074157 0.513183 0.079617 -0.037027 -0.000977 9 H -0.138371 0.513183 0.540514 0.022266 -0.000088 0.000068 10 Br -1.305351 0.079617 0.022266 35.552951 0.033584 -0.002085 11 H -0.196823 -0.037027 -0.000088 0.033584 0.663272 -0.004723 12 H -0.003339 -0.000977 0.000068 -0.002085 -0.004723 0.567678 13 H 0.010515 0.005656 -0.000325 -0.000614 -0.000095 -0.005026 14 O 0.007238 -0.109633 0.000378 0.000162 0.000000 0.000156 15 H -0.000881 -0.005938 -0.000080 -0.000129 -0.000000 -0.000000 16 H 0.010352 0.000887 -0.000301 -0.000188 -0.000000 -0.000000 17 H 0.010352 0.000887 -0.000301 -0.000188 -0.000000 -0.000000 13 14 15 16 17 1 C 0.005099 -0.046314 0.427252 0.383980 0.383980 2 C -0.006768 0.346707 -0.031215 -0.023504 -0.023504 3 C -0.071061 -0.090500 -0.010498 -0.011929 -0.011929 4 C 0.451194 0.087614 0.001207 0.003349 0.003349 5 C -0.071229 0.028369 0.001259 0.000451 0.000451 6 C 0.016415 -0.005515 -0.000420 0.000168 0.000168 7 C 0.010515 0.007238 -0.000881 0.010352 0.010352 8 C 0.005656 -0.109633 -0.005938 0.000887 0.000887 9 H -0.000325 0.000378 -0.000080 -0.000301 -0.000301 10 Br -0.000614 0.000162 -0.000129 -0.000188 -0.000188 11 H -0.000095 0.000000 -0.000000 -0.000000 -0.000000 12 H -0.005026 0.000156 -0.000000 -0.000000 -0.000000 13 H 0.528172 0.006604 -0.000018 0.000004 0.000004 14 O 0.006604 8.225167 0.003544 0.002318 0.002318 15 H -0.000018 0.003544 0.502580 -0.021419 -0.021419 16 H 0.000004 0.002318 -0.021419 0.546716 -0.032500 17 H 0.000004 0.002318 -0.021419 -0.032500 0.546716 Mulliken charges: 1 1 C -0.458940 2 C 0.249520 3 C 0.946203 4 C -0.128436 5 C -0.292151 6 C -0.249768 7 C 0.193397 8 C -1.082739 9 H 0.117638 10 Br 0.400762 11 H 0.081729 12 H 0.110513 13 H 0.131475 14 O -0.458611 15 H 0.156175 16 H 0.141616 17 H 0.141616 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019533 2 C 0.249520 3 C 0.946203 4 C 0.003039 5 C -0.181637 6 C -0.168039 7 C 0.193397 8 C -0.965101 10 Br 0.400762 14 O -0.458611 Electronic spatial extent (au): = 2192.2113 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1385 Y= -3.2772 Z= -0.0000 Tot= 3.2802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -65.0451 YY= -84.2321 ZZ= -72.0845 XY= -7.1407 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.7422 YY= -10.4449 ZZ= 1.7027 XY= -7.1407 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -8.1036 YYY= -108.3890 ZZZ= 0.0000 XYY= -37.7464 XXY= -23.1411 XXZ= -0.0000 XZZ= 0.8791 YZZ= -23.7968 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1157.7887 YYYY= -1569.2253 ZZZZ= -88.3823 XXXY= -286.2260 XXXZ= -0.0000 YYYX= -414.6544 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -476.2369 XXZZ= -232.6491 YYZZ= -246.5970 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -91.0768 N-N= 7.776685055312D+02 E-N=-8.602040890203D+03 KE= 2.958315066952D+03 Symmetry A' KE= 2.569366043695D+03 Symmetry A" KE= 3.889490232573D+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 -0.001810937 0.000000000 0.018520373 2 6 -0.051052828 0.000000000 0.038960065 3 6 0.002630978 0.000000000 -0.007301415 4 6 0.011244856 -0.000000000 -0.005891114 5 6 0.018626824 -0.000000000 -0.017698002 6 6 -0.061133544 -0.000000000 0.099707701 7 6 -2.415998861 -0.000000000 1.409409375 8 6 -0.105138671 0.000000000 0.051575756 9 1 0.008614279 0.000000000 0.007031552 10 35 2.585278508 -0.000000000 -1.499403320 11 1 -0.067816642 -0.000000000 -0.044994422 12 1 -0.000879868 -0.000000000 -0.005007364 13 1 0.004964711 -0.000000000 -0.004447566 14 8 0.067698286 -0.000000000 -0.038400929 15 1 0.001242492 0.000000000 0.002486188 16 1 0.001765209 0.000042698 -0.002273438 17 1 0.001765209 -0.000042698 -0.002273438 ------------------------------------------------------------------- Cartesian Forces: Max 2.585278508 RMS 0.573961216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.709177054 RMS 0.238987706 Search for a local minimum. Step number 1 out of a maximum of 97 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 0.00973 0.01333 Eigenvalues --- 0.01442 0.01464 0.01632 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.05017 0.07243 0.07243 Eigenvalues --- 0.10814 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19281 0.22269 Eigenvalues --- 0.23527 0.25000 0.25000 0.25000 0.27841 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38285 0.40447 Eigenvalues --- 0.40978 0.41790 0.41790 0.74643 5.16077 RFO step: Lambda=-8.55394083D-01 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02326046 RMS(Int)= 0.00070735 Iteration 2 RMS(Cart)= 0.00056222 RMS(Int)= 0.00022250 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00022250 ClnCor: largest displacement from symmetrization is 5.24D-10 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01646 0.00000 -0.01051 -0.01051 2.89967 R2 2.05980 -0.00200 0.00000 -0.00121 -0.00121 2.05859 R3 2.05980 0.00162 0.00000 0.00098 0.00098 2.06078 R4 2.05980 0.00162 0.00000 0.00098 0.00098 2.06078 R5 2.91018 -0.02549 0.00000 -0.01627 -0.01627 2.89391 R6 2.40940 -0.07783 0.00000 -0.03537 -0.03537 2.37403 R7 2.69191 -0.00978 0.00000 -0.01664 -0.01667 2.67525 R8 2.69191 -0.02269 0.00000 -0.01283 -0.01283 2.67909 R9 2.69191 -0.01036 0.00000 -0.01712 -0.01714 2.67477 R10 2.05980 -0.00652 0.00000 -0.00395 -0.00395 2.05586 R11 2.69191 -0.03764 0.00000 -0.02166 -0.02166 2.67025 R12 2.05980 -0.00501 0.00000 -0.00303 -0.00303 2.05677 R13 2.69191 -0.50849 0.00000 -0.04550 -0.04616 2.64576 R14 4.12723 0.67410 0.00000 0.12556 0.12608 4.25331 R15 3.60938 -0.08123 0.00000 -0.06530 -0.06530 3.54408 R16 2.69191 -0.49784 0.00000 -0.03934 -0.04001 2.65190 R17 2.05980 1.70918 0.00000 0.20756 0.20719 2.26699 R18 2.05980 -0.00703 0.00000 -0.00425 -0.00425 2.05555 R19 4.12723 0.66195 0.00000 0.11641 0.11695 4.24417 A1 1.91063 -0.00347 0.00000 -0.00248 -0.00248 1.90815 A2 1.91063 0.00263 0.00000 0.00188 0.00188 1.91252 A3 1.91063 0.00263 0.00000 0.00188 0.00188 1.91252 A4 1.91063 0.00051 0.00000 0.00037 0.00037 1.91100 A5 1.91063 0.00051 0.00000 0.00037 0.00037 1.91100 A6 1.91063 -0.00281 0.00000 -0.00202 -0.00203 1.90861 A7 2.09440 -0.00130 0.00000 -0.00085 -0.00085 2.09354 A8 2.09439 0.00136 0.00000 0.00090 0.00090 2.09529 A9 2.09440 -0.00007 0.00000 -0.00004 -0.00004 2.09435 A10 2.09440 0.00514 0.00000 -0.00526 -0.00517 2.08923 A11 2.09440 0.01827 0.00000 0.00339 0.00348 2.09787 A12 2.09439 -0.02342 0.00000 0.00187 0.00169 2.09609 A13 2.09440 -0.01294 0.00000 -0.00489 -0.00510 2.08930 A14 2.09440 0.00506 0.00000 0.00144 0.00154 2.09593 A15 2.09439 0.00788 0.00000 0.00346 0.00356 2.09796 A16 2.09440 -0.02638 0.00000 -0.00061 -0.00079 2.09361 A17 2.09439 0.01228 0.00000 -0.00034 -0.00025 2.09414 A18 2.09440 0.01409 0.00000 0.00095 0.00104 2.09544 A19 2.09439 -0.21082 0.00000 -0.00469 -0.00444 2.08996 A20 2.54134 0.17466 0.00000 0.03014 0.02974 2.57109 A21 2.09440 0.01814 0.00000 -0.00412 -0.00407 2.09032 A22 2.09440 0.19268 0.00000 0.00881 0.00851 2.10290 A23 1.64745 -0.19280 0.00000 -0.02602 -0.02567 1.62178 A24 2.09440 0.49615 0.00000 0.02071 0.02080 2.11519 A25 2.09440 -0.22260 0.00000 -0.01238 -0.01216 2.08223 A26 2.09440 0.02363 0.00000 -0.00064 -0.00059 2.09381 A27 2.54134 0.16946 0.00000 0.02701 0.02665 2.56799 A28 2.09439 0.19898 0.00000 0.01302 0.01275 2.10715 A29 1.64745 -0.19309 0.00000 -0.02637 -0.02606 1.62139 A30 1.20050 -0.28140 0.00000 -0.05352 -0.05219 1.14831 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 0.00011 0.00000 0.00009 0.00008 -1.04711 D4 2.09440 0.00011 0.00000 0.00009 0.00008 2.09448 D5 1.04720 -0.00011 0.00000 -0.00009 -0.00008 1.04711 D6 -2.09440 -0.00011 0.00000 -0.00009 -0.00008 -2.09448 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 1.709177 0.000450 NO RMS Force 0.238988 0.000300 NO Maximum Displacement 0.119309 0.001800 NO RMS Displacement 0.023558 0.001200 NO Predicted change in Energy=-4.351565D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007497 0.000000 0.015479 2 6 0 0.008642 0.000000 1.549920 3 6 0 1.336088 0.000000 2.313493 4 6 0 1.331036 0.000000 3.729164 5 6 0 2.557914 0.000000 4.435000 6 6 0 3.779996 0.000000 3.725644 7 6 0 3.770536 0.000000 2.325601 8 6 0 2.565191 0.000000 1.606944 9 1 0 2.566595 0.000000 0.519196 10 35 0 4.808089 0.000000 1.723418 11 1 0 5.402533 0.000000 4.666212 12 1 0 2.559303 0.000000 5.523397 13 1 0 0.387774 0.000000 4.271206 14 8 0 -1.078297 0.000000 2.179847 15 1 0 -1.020727 0.000000 -0.344325 16 1 0 0.521033 0.889767 -0.350348 17 1 0 0.521033 -0.889767 -0.350348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534441 0.000000 3 C 2.654434 1.531391 0.000000 4 C 3.942487 2.549084 1.415680 0.000000 5 C 5.102626 3.849997 2.448194 1.415428 0.000000 6 C 5.291226 4.353951 2.822562 2.448963 1.413036 7 C 4.415556 3.841033 2.434478 2.814454 2.433108 8 C 3.012401 2.557185 1.417711 2.454986 2.828065 9 H 2.608201 2.757810 2.175695 3.439549 3.915814 10 Br 5.095364 4.802582 3.521786 4.014090 3.523630 11 H 7.122902 6.229393 4.698006 4.177936 2.854000 12 H 6.070327 4.721694 3.435075 2.174377 1.088397 13 H 4.272683 2.747570 2.175303 1.087912 2.176313 14 O 2.421454 1.256282 2.418081 2.864483 4.278755 15 H 1.089359 2.155867 3.552263 4.703626 5.970647 16 H 1.090520 2.159918 2.924388 4.253258 5.276375 17 H 1.090520 2.159918 2.924388 4.253258 5.276375 6 7 8 9 10 6 C 0.000000 7 C 1.400075 0.000000 8 C 2.442261 1.403326 0.000000 9 H 3.428361 2.170847 1.087750 0.000000 10 Br 2.250752 1.199642 2.245920 2.544493 0.000000 11 H 1.875445 2.853397 4.172485 5.023972 3.002233 12 H 2.173018 3.419500 3.916457 5.004207 4.415527 13 H 3.435813 3.902366 3.440848 4.338760 5.102001 14 O 5.098284 4.851023 3.688255 4.005371 5.904055 15 H 6.293774 5.484953 4.082433 3.689789 6.184711 16 H 5.293982 4.302518 2.966692 2.394184 4.844692 17 H 5.293982 4.302518 2.966692 2.394184 4.844692 11 12 13 14 15 11 H 0.000000 12 H 2.969633 0.000000 13 H 5.030293 2.506696 0.000000 14 O 6.941410 4.940795 2.554044 0.000000 15 H 8.146395 6.873629 4.825660 2.524829 0.000000 16 H 7.055963 6.280693 4.708312 3.122728 1.780097 17 H 7.055963 6.280693 4.708312 3.122728 1.780097 16 17 16 H 0.000000 17 H 1.779535 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 2.163109 -2.643840 0.000000 2 6 0 2.486617 -1.143889 0.000000 3 6 0 1.350760 -0.116764 0.000000 4 6 0 1.655199 1.265794 0.000000 5 6 0 0.605419 2.215214 0.000000 6 6 0 -0.739073 1.780459 -0.000000 7 6 0 -1.026022 0.410105 -0.000000 8 6 0 0.000000 -0.547289 -0.000000 9 1 0 -0.231497 -1.610120 -0.000000 10 35 0 -2.167488 0.041057 -0.000000 11 1 0 -2.125896 3.043003 -0.000000 12 1 0 0.834324 3.279268 0.000000 13 1 0 2.691785 1.596009 0.000000 14 8 0 3.682221 -0.758174 0.000000 15 1 0 3.091938 -3.213031 0.000000 16 1 0 1.583802 -2.892742 0.889767 17 1 0 1.583802 -2.892742 -0.889767 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0708962 0.5858814 0.4580018 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 765.9309560581 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= 2.54D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.808977 -0.000000 0.000000 0.587841 Ang= 72.01 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') 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) = -2957.74830317 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 2.0003 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 -0.000871547 -0.000000000 0.015020542 2 6 -0.038320578 -0.000000000 0.029753915 3 6 -0.000422688 0.000000000 -0.009597826 4 6 0.010118515 0.000000000 -0.003987229 5 6 0.015210586 0.000000000 -0.009082926 6 6 -0.037490905 -0.000000000 0.092756983 7 6 -1.427724862 -0.000000000 0.839921575 8 6 -0.093075511 -0.000000000 0.041875079 9 1 0.006952400 0.000000000 0.005738349 10 35 1.579403702 0.000000000 -0.918913249 11 1 -0.070091402 -0.000000000 -0.045153781 12 1 -0.000891187 0.000000000 -0.003929089 13 1 0.003625762 0.000000000 -0.003662679 14 8 0.049567188 -0.000000000 -0.028132880 15 1 0.000928482 0.000000000 0.002002246 16 1 0.001541022 -0.000187922 -0.002304515 17 1 0.001541022 0.000187922 -0.002304515 ------------------------------------------------------------------- Cartesian Forces: Max 1.579403702 RMS 0.346315597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.022523128 RMS 0.143862303 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.92D-01 DEPred=-4.35D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9994D-01 Trust test= 1.13D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.03993084 RMS(Int)= 0.02080814 Iteration 2 RMS(Cart)= 0.01136112 RMS(Int)= 0.00124104 Iteration 3 RMS(Cart)= 0.00014596 RMS(Int)= 0.00123731 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00123731 ClnCor: largest displacement from symmetrization is 2.18D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89967 -0.01242 -0.02101 0.00000 -0.02101 2.87866 R2 2.05859 -0.00154 -0.00242 0.00000 -0.00242 2.05617 R3 2.06078 0.00135 0.00197 0.00000 0.00197 2.06275 R4 2.06078 0.00135 0.00197 0.00000 0.00197 2.06275 R5 2.89391 -0.01947 -0.03254 0.00000 -0.03254 2.86137 R6 2.37403 -0.05699 -0.07074 0.00000 -0.07074 2.30329 R7 2.67525 -0.00861 -0.03333 0.00000 -0.03341 2.64183 R8 2.67909 -0.01634 -0.02566 0.00000 -0.02566 2.65342 R9 2.67477 -0.01023 -0.03429 0.00000 -0.03436 2.64041 R10 2.05586 -0.00497 -0.00789 0.00000 -0.00789 2.04796 R11 2.67025 -0.02817 -0.04333 0.00000 -0.04332 2.62693 R12 2.05677 -0.00393 -0.00606 0.00000 -0.00606 2.05072 R13 2.64576 -0.30010 -0.09231 0.00000 -0.09593 2.54983 R14 4.25331 0.42551 0.25216 0.00000 0.25491 4.50821 R15 3.54408 -0.08328 -0.13060 0.00000 -0.13060 3.41348 R16 2.65190 -0.28774 -0.08002 0.00000 -0.08370 2.56821 R17 2.26699 1.02252 0.41438 0.00000 0.41211 2.67910 R18 2.05555 -0.00573 -0.00851 0.00000 -0.00851 2.04704 R19 4.24417 0.41560 0.23389 0.00000 0.23674 4.48091 A1 1.90815 -0.00302 -0.00496 0.00000 -0.00495 1.90320 A2 1.91252 0.00272 0.00377 0.00000 0.00377 1.91629 A3 1.91252 0.00272 0.00377 0.00000 0.00377 1.91629 A4 1.91100 0.00024 0.00074 0.00000 0.00075 1.91175 A5 1.91100 0.00024 0.00074 0.00000 0.00075 1.91175 A6 1.90861 -0.00290 -0.00405 0.00000 -0.00406 1.90454 A7 2.09354 -0.00191 -0.00171 0.00000 -0.00171 2.09184 A8 2.09529 0.00156 0.00179 0.00000 0.00179 2.09709 A9 2.09435 0.00034 -0.00009 0.00000 -0.00009 2.09426 A10 2.08923 0.00158 -0.01034 0.00000 -0.00981 2.07942 A11 2.09787 0.01377 0.00695 0.00000 0.00748 2.10536 A12 2.09609 -0.01535 0.00338 0.00000 0.00232 2.09841 A13 2.08930 -0.00785 -0.01020 0.00000 -0.01133 2.07797 A14 2.09593 0.00252 0.00308 0.00000 0.00364 2.09957 A15 2.09796 0.00533 0.00712 0.00000 0.00769 2.10564 A16 2.09361 -0.01793 -0.00158 0.00000 -0.00262 2.09099 A17 2.09414 0.00805 -0.00051 0.00000 0.00001 2.09415 A18 2.09544 0.00988 0.00209 0.00000 0.00261 2.09805 A19 2.08996 -0.11848 -0.00887 0.00000 -0.00761 2.08235 A20 2.57109 0.10593 0.05949 0.00000 0.05724 2.62832 A21 2.09032 0.00881 -0.00815 0.00000 -0.00782 2.08251 A22 2.10290 0.10968 0.01702 0.00000 0.01543 2.11833 A23 1.62178 -0.11474 -0.05134 0.00000 -0.04942 1.57236 A24 2.11519 0.28867 0.04159 0.00000 0.04252 2.15772 A25 2.08223 -0.12906 -0.02432 0.00000 -0.02329 2.05894 A26 2.09381 0.01393 -0.00118 0.00000 -0.00084 2.09297 A27 2.56799 0.10158 0.05330 0.00000 0.05125 2.61924 A28 2.10715 0.11513 0.02550 0.00000 0.02413 2.13127 A29 1.62139 -0.11551 -0.05212 0.00000 -0.05041 1.57098 A30 1.14831 -0.16638 -0.10439 0.00000 -0.09687 1.05144 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 -1.04711 0.00011 0.00017 0.00000 0.00016 -1.04695 D4 2.09448 0.00011 0.00017 0.00000 0.00016 2.09464 D5 1.04711 -0.00011 -0.00017 0.00000 -0.00016 1.04695 D6 -2.09448 -0.00011 -0.00017 0.00000 -0.00016 -2.09464 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 1.022523 0.000450 NO RMS Force 0.143862 0.000300 NO Maximum Displacement 0.234499 0.001800 NO RMS Displacement 0.047279 0.001200 NO Predicted change in Energy=-2.736637D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023613 -0.000000 0.046385 2 6 0 0.025823 -0.000000 1.569706 3 6 0 1.340160 -0.000000 2.321528 4 6 0 1.324828 -0.000000 3.719442 5 6 0 2.538675 -0.000000 4.411450 6 6 0 3.736337 0.000000 3.705749 7 6 0 3.708119 0.000000 2.356733 8 6 0 2.561024 -0.000000 1.627932 9 1 0 2.567009 0.000000 0.544700 10 35 0 4.932180 0.000000 1.641467 11 1 0 5.297931 0.000000 4.613643 12 1 0 2.544331 -0.000000 5.496627 13 1 0 0.383165 -0.000000 4.255869 14 8 0 -1.027197 -0.000000 2.183495 15 1 0 -1.005418 -0.000000 -0.307180 16 1 0 0.536828 0.889333 -0.324024 17 1 0 0.536828 -0.889333 -0.324024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523323 0.000000 3 C 2.628606 1.514172 0.000000 4 C 3.896730 2.511728 1.397998 0.000000 5 C 5.037790 3.793406 2.409193 1.397247 0.000000 6 C 5.212990 4.281424 2.767261 2.411548 1.390111 7 C 4.348941 3.765463 2.368220 2.745368 2.364204 8 C 2.989940 2.535869 1.404131 2.429525 2.783608 9 H 2.591752 2.740121 2.159230 3.409105 3.866853 10 Br 5.161232 4.906882 3.655830 4.163048 3.660829 11 H 6.976981 6.087748 4.573592 4.072486 2.766654 12 H 6.004928 4.665146 3.395775 2.155359 1.085192 13 H 4.224811 2.709827 2.158128 1.083736 2.161118 14 O 2.381479 1.218847 2.371377 2.809120 4.204667 15 H 1.088078 2.141532 3.523044 4.652283 5.901361 16 H 1.091561 2.153660 2.904341 4.214436 5.217568 17 H 1.091561 2.153660 2.904341 4.214436 5.217568 6 7 8 9 10 6 C 0.000000 7 C 1.349310 0.000000 8 C 2.387192 1.359036 0.000000 9 H 3.370394 2.141400 1.083248 0.000000 10 Br 2.385644 1.417721 2.371195 2.607093 0.000000 11 H 1.806335 2.760642 4.050325 4.900431 2.994595 12 H 2.151308 3.348632 3.868731 4.951979 4.534764 13 H 3.397999 3.829104 3.413081 4.306036 5.246774 14 O 5.000851 4.738483 3.630975 3.950185 5.983976 15 H 6.211911 5.414228 4.057606 3.672593 6.249184 16 H 5.221766 4.246700 2.949307 2.380595 4.896243 17 H 5.221766 4.246700 2.949307 2.380595 4.896243 11 12 13 14 15 11 H 0.000000 12 H 2.891707 0.000000 13 H 4.927771 2.492012 0.000000 14 O 6.775903 4.871617 2.506761 0.000000 15 H 7.996669 6.803301 4.769652 2.490771 0.000000 16 H 6.916616 6.221010 4.667970 3.086218 1.780370 17 H 6.916616 6.221010 4.667970 3.086218 1.780370 16 17 16 H 0.000000 17 H 1.778665 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 1.912398 -2.813087 -0.000000 2 6 0 2.388668 -1.366132 -0.000000 3 6 0 1.376914 -0.239602 -0.000000 4 6 0 1.830456 1.082781 -0.000000 5 6 0 0.895326 2.120967 -0.000000 6 6 0 -0.463362 1.827066 0.000000 7 6 0 -0.860202 0.537432 0.000000 8 6 0 0.000000 -0.514723 -0.000000 9 1 0 -0.345850 -1.541278 -0.000000 10 35 0 -2.246957 0.242741 0.000000 11 1 0 -1.660853 3.179420 0.000000 12 1 0 1.230734 3.153025 -0.000000 13 1 0 2.892938 1.296362 -0.000000 14 8 0 3.581167 -1.114072 -0.000000 15 1 0 2.778344 -3.471913 -0.000000 16 1 0 1.308826 -3.003594 0.889333 17 1 0 1.308826 -3.003594 -0.889333 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0578649 0.5680875 0.4464437 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 747.7848404856 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= 2.26D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.998766 0.000000 0.000000 0.049655 Ang= 5.69 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) = -2958.22487027 A.U. after 15 cycles NFock= 15 Conv=0.78D-08 -V/T= 2.0009 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 0.001097897 -0.000000000 0.007447498 2 6 -0.006456386 -0.000000000 0.006816237 3 6 -0.006751197 -0.000000000 -0.014040101 4 6 0.005797881 -0.000000000 0.000224254 5 6 0.007655990 -0.000000000 0.009732814 6 6 0.005345203 -0.000000000 0.101142157 7 6 -0.437748576 -0.000000000 0.259670803 8 6 -0.085302724 -0.000000000 0.017427315 9 1 0.005139666 -0.000000000 0.003163535 10 35 0.577143749 -0.000000000 -0.335340800 11 1 -0.074028278 -0.000000000 -0.045848529 12 1 -0.000881026 -0.000000000 -0.001574850 13 1 0.000943927 -0.000000000 -0.002132460 14 8 0.005539309 -0.000000000 -0.002998846 15 1 0.000286724 0.000000000 0.001015511 16 1 0.001108920 -0.000628857 -0.002352268 17 1 0.001108920 0.000628857 -0.002352268 ------------------------------------------------------------------- Cartesian Forces: Max 0.577143749 RMS 0.119697060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.338346173 RMS 0.049499992 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68261. Iteration 1 RMS(Cart)= 0.06140549 RMS(Int)= 0.05856089 Iteration 2 RMS(Cart)= 0.02185330 RMS(Int)= 0.01983160 Iteration 3 RMS(Cart)= 0.01074348 RMS(Int)= 0.00317495 Iteration 4 RMS(Cart)= 0.00008897 RMS(Int)= 0.00317433 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00317433 ClnCor: largest displacement from symmetrization is 4.77D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87866 -0.00376 -0.03535 0.00000 -0.03535 2.84331 R2 2.05617 -0.00060 -0.00407 0.00000 -0.00407 2.05210 R3 2.06275 0.00081 0.00331 0.00000 0.00331 2.06606 R4 2.06275 0.00081 0.00331 0.00000 0.00331 2.06606 R5 2.86137 -0.00609 -0.05475 0.00000 -0.05475 2.80662 R6 2.30329 -0.00630 -0.11903 0.00000 -0.11903 2.18426 R7 2.64183 0.00279 -0.05622 0.00000 -0.05632 2.58552 R8 2.65342 -0.00167 -0.04318 0.00000 -0.04325 2.61018 R9 2.64041 -0.00011 -0.05781 0.00000 -0.05784 2.58258 R10 2.04796 -0.00188 -0.01328 0.00000 -0.01328 2.03469 R11 2.62693 -0.00653 -0.07289 0.00000 -0.07282 2.55411 R12 2.05072 -0.00158 -0.01019 0.00000 -0.01019 2.04052 R13 2.54983 -0.07809 -0.16141 0.00000 -0.17033 2.37949 R14 4.50821 0.17573 0.42891 0.00000 0.43562 4.94383 R15 3.41348 -0.08704 -0.21975 0.00000 -0.21975 3.19373 R16 2.56821 -0.07262 -0.14083 0.00000 -0.14983 2.41838 R17 2.67910 0.33835 0.69342 0.00000 0.68649 3.36560 R18 2.04704 -0.00314 -0.01431 0.00000 -0.01431 2.03273 R19 4.48091 0.17238 0.39833 0.00000 0.40518 4.88609 A1 1.90320 -0.00207 -0.00833 0.00000 -0.00831 1.89489 A2 1.91629 0.00286 0.00634 0.00000 0.00634 1.92262 A3 1.91629 0.00286 0.00634 0.00000 0.00634 1.92262 A4 1.91175 -0.00029 0.00125 0.00000 0.00127 1.91302 A5 1.91175 -0.00029 0.00125 0.00000 0.00127 1.91302 A6 1.90454 -0.00307 -0.00683 0.00000 -0.00686 1.89768 A7 2.09184 -0.00356 -0.00287 0.00000 -0.00287 2.08896 A8 2.09709 0.00201 0.00302 0.00000 0.00302 2.10010 A9 2.09426 0.00155 -0.00015 0.00000 -0.00015 2.09412 A10 2.07942 -0.00120 -0.01650 0.00000 -0.01499 2.06443 A11 2.10536 0.00868 0.01259 0.00000 0.01410 2.11946 A12 2.09841 -0.00748 0.00391 0.00000 0.00089 2.09930 A13 2.07797 0.00182 -0.01906 0.00000 -0.02204 2.05593 A14 2.09957 -0.00233 0.00613 0.00000 0.00762 2.10719 A15 2.10564 0.00051 0.01293 0.00000 0.01443 2.12007 A16 2.09099 -0.00943 -0.00440 0.00000 -0.00723 2.08376 A17 2.09415 0.00382 0.00001 0.00000 0.00143 2.09558 A18 2.09805 0.00561 0.00439 0.00000 0.00580 2.10385 A19 2.08235 -0.03003 -0.01281 0.00000 -0.01016 2.07219 A20 2.62832 0.03622 0.09631 0.00000 0.09061 2.71893 A21 2.08251 0.00070 -0.01315 0.00000 -0.01214 2.07037 A22 2.11833 0.02933 0.02596 0.00000 0.02230 2.14063 A23 1.57236 -0.03692 -0.08316 0.00000 -0.07847 1.49388 A24 2.15772 0.08098 0.07155 0.00000 0.07587 2.23359 A25 2.05894 -0.03585 -0.03919 0.00000 -0.03733 2.02162 A26 2.09297 0.00454 -0.00141 0.00000 -0.00032 2.09265 A27 2.61924 0.03281 0.08623 0.00000 0.08110 2.70034 A28 2.13127 0.03132 0.04060 0.00000 0.03765 2.16892 A29 1.57098 -0.03734 -0.08482 0.00000 -0.08078 1.49020 A30 1.05144 -0.05393 -0.16299 0.00000 -0.14333 0.90812 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 -1.04695 0.00011 0.00027 0.00000 0.00026 -1.04669 D4 2.09464 0.00011 0.00027 0.00000 0.00026 2.09490 D5 1.04695 -0.00011 -0.00027 0.00000 -0.00026 1.04669 D6 -2.09464 -0.00011 -0.00027 0.00000 -0.00026 -2.09490 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.338346 0.000450 NO RMS Force 0.049500 0.000300 NO Maximum Displacement 0.382552 0.001800 NO RMS Displacement 0.080111 0.001200 NO Predicted change in Energy=-2.382434D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053595 -0.000000 0.098154 2 6 0 0.054386 -0.000000 1.602770 3 6 0 1.345007 -0.000000 2.337696 4 6 0 1.312155 -0.000000 3.705498 5 6 0 2.505455 -0.000000 4.371638 6 6 0 3.658628 0.000000 3.666693 7 6 0 3.599085 0.000000 2.408928 8 6 0 2.554178 -0.000000 1.670055 9 1 0 2.572852 0.000000 0.594544 10 35 0 5.134618 0.000000 1.506657 11 1 0 5.123158 0.000000 4.510152 12 1 0 2.522341 -0.000000 5.451304 13 1 0 0.373718 -0.000000 4.233361 14 8 0 -0.942995 -0.000000 2.186928 15 1 0 -0.975978 -0.000000 -0.247113 16 1 0 0.567015 0.888579 -0.278882 17 1 0 0.567015 -0.888579 -0.278882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504615 0.000000 3 C 2.585206 1.485200 0.000000 4 C 3.820589 2.450194 1.368197 0.000000 5 C 4.926893 3.697887 2.341700 1.366641 0.000000 6 C 5.072546 4.153353 2.668160 2.346794 1.351575 7 C 4.232041 3.635214 2.255204 2.628905 2.246833 8 C 2.953606 2.500698 1.381246 2.384460 2.702022 9 H 2.567695 2.712783 2.132178 3.356694 3.777695 10 Br 5.272634 5.081141 3.879663 4.409776 3.888523 11 H 6.720579 5.843400 4.358210 3.895023 2.621365 12 H 5.894991 4.571872 3.328764 2.124238 1.079798 13 H 4.147580 2.649903 2.130012 1.076710 2.136217 14 O 2.314339 1.155859 2.292964 2.718779 4.082250 15 H 1.085924 2.117478 3.473932 4.567131 5.783877 16 H 1.093311 2.143122 2.870770 4.149709 5.116097 17 H 1.093311 2.143122 2.870770 4.149709 5.116097 6 7 8 9 10 6 C 0.000000 7 C 1.259174 0.000000 8 C 2.281747 1.279751 0.000000 9 H 3.258375 2.084501 1.075674 0.000000 10 Br 2.616162 1.780998 2.585608 2.719301 0.000000 11 H 1.690050 2.595754 3.829596 4.672906 3.003517 12 H 2.115652 3.227295 3.781383 4.857023 4.731198 13 H 3.333428 3.705611 3.365255 4.251727 5.486446 14 O 4.833698 4.547502 3.535163 3.859646 6.115566 15 H 6.066090 5.290156 4.017155 3.647270 6.357286 16 H 5.090697 4.148173 2.921771 2.361318 4.984046 17 H 5.090697 4.148173 2.921771 2.361318 4.984046 11 12 13 14 15 11 H 0.000000 12 H 2.765866 0.000000 13 H 4.757498 2.469810 0.000000 14 O 6.495812 4.760746 2.433439 0.000000 15 H 7.735051 6.686568 4.679351 2.434264 0.000000 16 H 6.669547 6.119469 4.602964 3.024883 1.780845 17 H 6.669547 6.119469 4.602964 3.024883 1.780845 16 17 16 H 0.000000 17 H 1.777158 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 1.371086 -3.084934 0.000000 2 6 0 2.126959 -1.783964 0.000000 3 6 0 1.380900 -0.499747 0.000000 4 6 0 2.097061 0.666047 0.000000 5 6 0 1.400537 1.841871 -0.000000 6 6 0 0.049284 1.812368 -0.000000 7 6 0 -0.531683 0.695231 -0.000000 8 6 0 -0.000000 -0.468847 0.000000 9 1 0 -0.556934 -1.389118 0.000000 10 35 0 -2.312664 0.687421 -0.000000 11 1 0 -0.792527 3.277846 -0.000000 12 1 0 1.928823 2.783613 -0.000000 13 1 0 3.173657 0.650458 0.000000 14 8 0 3.282813 -1.780532 0.000000 15 1 0 2.087428 -3.901073 0.000000 16 1 0 0.737709 -3.152680 0.888579 17 1 0 0.737709 -3.152680 -0.888579 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0544348 0.5373157 0.4270663 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 727.9006496502 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= 1.25D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995177 0.000000 0.000000 0.098101 Ang= 11.26 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) = -2958.40460191 A.U. after 15 cycles NFock= 15 Conv=0.30D-08 -V/T= 2.0010 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 0.004765047 0.000000000 -0.007192770 2 6 0.072510436 -0.000000000 -0.049086155 3 6 -0.016046685 0.000000000 -0.021601188 4 6 -0.008365881 -0.000000000 0.009986794 5 6 -0.006503327 -0.000000000 0.045198934 6 6 0.076878440 0.000000000 0.177976841 7 6 0.086992714 -0.000000000 -0.067409887 8 6 -0.113149752 -0.000000000 -0.049464323 9 1 0.003600946 0.000000000 -0.001549234 10 35 0.080113450 0.000000000 -0.044073301 11 1 -0.079072295 -0.000000000 -0.046952061 12 1 -0.000468953 0.000000000 0.002792357 13 1 -0.003474635 0.000000000 0.000396938 14 8 -0.097733946 0.000000000 0.056519103 15 1 -0.000834923 -0.000000000 -0.000690775 16 1 0.000394682 -0.001336297 -0.002425637 17 1 0.000394682 0.001336297 -0.002425637 ------------------------------------------------------------------- Cartesian Forces: Max 0.177976841 RMS 0.045435691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112897938 RMS 0.024260798 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01051 0.01328 Eigenvalues --- 0.01443 0.01456 0.01589 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.04951 0.07136 0.07284 Eigenvalues --- 0.11291 0.15970 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16358 0.22259 Eigenvalues --- 0.23520 0.24989 0.25000 0.25005 0.28128 Eigenvalues --- 0.28519 0.28712 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34825 0.37967 0.40546 Eigenvalues --- 0.41079 0.41790 0.42236 0.58822 0.78520 RFO step: Lambda=-1.32527112D-01 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02266. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.739 Iteration 1 RMS(Cart)= 0.04170397 RMS(Int)= 0.01973626 Iteration 2 RMS(Cart)= 0.01932695 RMS(Int)= 0.00021154 Iteration 3 RMS(Cart)= 0.00002125 RMS(Int)= 0.00021103 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021103 ClnCor: largest displacement from symmetrization is 4.94D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84331 0.01273 -0.00080 0.01985 0.01904 2.86236 R2 2.05210 0.00101 -0.00009 0.00128 0.00119 2.05329 R3 2.06606 -0.00006 0.00007 0.00009 0.00017 2.06623 R4 2.06606 -0.00006 0.00007 0.00009 0.00017 2.06623 R5 2.80662 0.02044 -0.00124 0.03193 0.03069 2.83731 R6 2.18426 0.11290 -0.00270 0.08558 0.08288 2.26714 R7 2.58552 0.04244 -0.00128 0.04638 0.04480 2.63032 R8 2.61018 0.02765 -0.00098 0.03312 0.03213 2.64231 R9 2.58258 0.03813 -0.00131 0.04125 0.03964 2.62222 R10 2.03469 0.00322 -0.00030 0.00408 0.00378 2.03847 R11 2.55411 0.03591 -0.00165 0.04358 0.04194 2.59604 R12 2.04052 0.00278 -0.00023 0.00358 0.00335 2.04387 R13 2.37949 0.09014 -0.00386 0.13730 0.13370 2.51319 R14 4.94383 0.06260 0.00987 0.16228 0.17240 5.11623 R15 3.19373 -0.09195 -0.00498 -0.37886 -0.38384 2.80989 R16 2.41838 0.07313 -0.00340 0.11450 0.11136 2.52974 R17 3.36560 -0.01567 0.01556 0.03276 0.04759 3.41319 R18 2.03273 0.00161 -0.00032 0.00158 0.00126 2.03399 R19 4.88609 0.06437 0.00918 0.16982 0.17929 5.06538 A1 1.89489 -0.00042 -0.00019 -0.00146 -0.00165 1.89323 A2 1.92262 0.00308 0.00014 0.00796 0.00809 1.93071 A3 1.92262 0.00308 0.00014 0.00796 0.00809 1.93071 A4 1.91302 -0.00120 0.00003 -0.00280 -0.00277 1.91025 A5 1.91302 -0.00120 0.00003 -0.00280 -0.00277 1.91025 A6 1.89768 -0.00335 -0.00016 -0.00887 -0.00905 1.88863 A7 2.08896 -0.00718 -0.00007 -0.01368 -0.01375 2.07522 A8 2.10010 0.00291 0.00007 0.00566 0.00573 2.10584 A9 2.09412 0.00427 -0.00000 0.00802 0.00801 2.10213 A10 2.06443 -0.00018 -0.00034 -0.00141 -0.00167 2.06276 A11 2.11946 0.00391 0.00032 0.00813 0.00853 2.12799 A12 2.09930 -0.00372 0.00002 -0.00672 -0.00687 2.09243 A13 2.05593 0.02216 -0.00050 0.03679 0.03582 2.09175 A14 2.10719 -0.01246 0.00017 -0.02202 -0.02161 2.08558 A15 2.12007 -0.00970 0.00033 -0.01477 -0.01421 2.10586 A16 2.08376 -0.00635 -0.00016 -0.01020 -0.01053 2.07323 A17 2.09558 0.00265 0.00003 0.00365 0.00377 2.09934 A18 2.10385 0.00370 0.00013 0.00655 0.00676 2.11061 A19 2.07219 0.00041 -0.00023 0.01211 0.01181 2.08399 A20 2.71893 -0.01401 0.00205 -0.01171 -0.00909 2.70984 A21 2.07037 0.00583 -0.00027 0.00388 0.00344 2.07381 A22 2.14063 -0.00625 0.00051 -0.01598 -0.01524 2.12539 A23 1.49388 0.00817 -0.00178 0.00783 0.00566 1.49954 A24 2.23359 -0.01750 0.00172 -0.04998 -0.04725 2.18634 A25 2.02162 0.00499 -0.00085 0.01799 0.01702 2.03863 A26 2.09265 0.00560 -0.00001 0.00563 0.00545 2.09810 A27 2.70034 -0.01453 0.00184 -0.01453 -0.01207 2.68827 A28 2.16892 -0.01059 0.00085 -0.02362 -0.02247 2.14645 A29 1.49020 0.00893 -0.00183 0.00890 0.00661 1.49681 A30 0.90812 0.01644 -0.00325 0.00636 0.00274 0.91085 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 -1.04669 0.00012 0.00001 0.00045 0.00044 -1.04625 D4 2.09490 0.00012 0.00001 0.00045 0.00044 2.09534 D5 1.04669 -0.00012 -0.00001 -0.00045 -0.00044 1.04625 D6 -2.09490 -0.00012 -0.00001 -0.00045 -0.00044 -2.09534 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.112898 0.000450 NO RMS Force 0.024261 0.000300 NO Maximum Displacement 0.256485 0.001800 NO RMS Displacement 0.049293 0.001200 NO Predicted change in Energy=-7.759791D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031328 -0.000000 0.085520 2 6 0 0.031847 -0.000000 1.600213 3 6 0 1.346540 -0.000000 2.325410 4 6 0 1.329679 -0.000000 3.717214 5 6 0 2.524771 -0.000000 4.422366 6 6 0 3.706371 0.000000 3.721610 7 6 0 3.676978 0.000000 2.392011 8 6 0 2.567182 -0.000000 1.643402 9 1 0 2.586323 -0.000000 0.567232 10 35 0 5.243433 0.000000 1.492841 11 1 0 4.987432 0.000000 4.476490 12 1 0 2.519887 -0.000000 5.503924 13 1 0 0.384407 -0.000000 4.236902 14 8 0 -0.999999 -0.000000 2.212274 15 1 0 -0.999350 -0.000000 -0.258432 16 1 0 0.543704 0.885759 -0.299738 17 1 0 0.543704 -0.885759 -0.299738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514693 0.000000 3 C 2.597477 1.501442 0.000000 4 C 3.856801 2.483155 1.391906 0.000000 5 C 5.002548 3.765530 2.405296 1.387618 0.000000 6 C 5.169825 4.242930 2.741930 2.376697 1.373768 7 C 4.314008 3.730137 2.331390 2.695547 2.334507 8 C 2.976164 2.535703 1.398250 2.414976 2.779287 9 H 2.600009 2.755431 2.151338 3.391392 3.855625 10 Br 5.398759 5.212693 3.984840 4.501700 3.996653 11 H 6.621449 5.729816 4.228858 3.735727 2.463256 12 H 5.962552 4.629180 3.388170 2.146842 1.081570 13 H 4.166370 2.660156 2.139977 1.078710 2.148384 14 O 2.363624 1.199719 2.349265 2.773490 4.160350 15 H 1.086554 2.125542 3.489905 4.607617 5.859120 16 H 1.093400 2.157865 2.884531 4.187867 5.196870 17 H 1.093400 2.157865 2.884531 4.187867 5.196870 6 7 8 9 10 6 C 0.000000 7 C 1.329924 0.000000 8 C 2.369959 1.338679 0.000000 9 H 3.347329 2.125875 1.076340 0.000000 10 Br 2.707392 1.806181 2.680483 2.813714 0.000000 11 H 1.486929 2.462183 3.726124 4.587769 2.994611 12 H 2.141119 3.320070 3.860812 4.937140 4.848350 13 H 3.361692 3.774208 3.389801 4.279593 5.580323 14 O 4.942471 4.680430 3.612256 3.945614 6.284746 15 H 6.163160 5.375210 4.041920 3.679507 6.483772 16 H 5.192136 4.224628 2.941908 2.389246 5.107383 17 H 5.192136 4.224628 2.941908 2.389246 5.107383 11 12 13 14 15 11 H 0.000000 12 H 2.672901 0.000000 13 H 4.609256 2.483066 0.000000 14 O 6.401250 4.819187 2.452693 0.000000 15 H 7.632892 6.752020 4.703489 2.470706 0.000000 16 H 6.583589 6.194543 4.625046 3.078603 1.779688 17 H 6.583589 6.194543 4.625046 3.078603 1.779688 16 17 16 H 0.000000 17 H 1.771517 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 1.353242 -3.155965 -0.000000 2 6 0 2.141757 -1.862698 -0.000000 3 6 0 1.397222 -0.558859 -0.000000 4 6 0 2.136564 0.620452 -0.000000 5 6 0 1.483683 1.844883 0.000000 6 6 0 0.110023 1.862153 0.000000 7 6 0 -0.557434 0.711849 0.000000 8 6 0 0.000000 -0.505250 -0.000000 9 1 0 -0.576885 -1.413937 -0.000000 10 35 0 -2.362967 0.760206 0.000000 11 1 0 -0.590341 3.173812 0.000000 12 1 0 2.051204 2.765596 0.000000 13 1 0 3.214172 0.571713 -0.000000 14 8 0 3.341382 -1.877679 -0.000000 15 1 0 2.053911 -3.986423 -0.000000 16 1 0 0.715189 -3.217954 0.885759 17 1 0 0.715189 -3.217954 -0.885759 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9932134 0.5103163 0.4073298 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 712.3239070469 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= 1.89D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999948 -0.000000 0.000000 0.010178 Ang= 1.17 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) = -2958.48233121 A.U. after 14 cycles NFock= 14 Conv=0.25D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780899 0.000000000 0.000082410 2 6 0.016410896 0.000000000 -0.010926060 3 6 -0.007618116 0.000000000 -0.005884617 4 6 0.001688021 -0.000000000 0.002958559 5 6 -0.007870007 -0.000000000 0.010412057 6 6 0.073067642 0.000000000 0.099344363 7 6 0.025569745 -0.000000000 -0.019282974 8 6 -0.055057903 0.000000000 -0.004723046 9 1 0.003638674 -0.000000000 -0.001546845 10 35 0.054882574 0.000000000 -0.029497057 11 1 -0.082499830 -0.000000000 -0.051216698 12 1 0.000074730 0.000000000 0.000587118 13 1 -0.002528784 -0.000000000 -0.000262831 14 8 -0.020416444 -0.000000000 0.012154813 15 1 -0.000590975 -0.000000000 -0.000571098 16 1 0.000234439 -0.000805708 -0.000814046 17 1 0.000234439 0.000805708 -0.000814046 ------------------------------------------------------------------- Cartesian Forces: Max 0.099344363 RMS 0.025764167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097079023 RMS 0.012714230 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.77D-02 DEPred=-7.76D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-01 DXNew= 8.4853D-01 1.5380D+00 Trust test= 1.00D+00 RLast= 5.13D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.025 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06629074 RMS(Int)= 0.06493970 Iteration 2 RMS(Cart)= 0.02593598 RMS(Int)= 0.03947954 Iteration 3 RMS(Cart)= 0.02089101 RMS(Int)= 0.01805870 Iteration 4 RMS(Cart)= 0.01747219 RMS(Int)= 0.00120810 Iteration 5 RMS(Cart)= 0.00000191 RMS(Int)= 0.00120810 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00120810 ClnCor: largest displacement from symmetrization is 6.17D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86236 0.00212 0.03809 0.00000 0.03809 2.90044 R2 2.05329 0.00074 0.00238 0.00000 0.00238 2.05567 R3 2.06623 -0.00026 0.00034 0.00000 0.00034 2.06656 R4 2.06623 -0.00026 0.00034 0.00000 0.00034 2.06656 R5 2.83731 0.00336 0.06139 0.00000 0.06139 2.89870 R6 2.26714 0.02376 0.16577 0.00000 0.16577 2.43291 R7 2.63032 0.00870 0.08961 0.00000 0.08793 2.71825 R8 2.64231 0.00704 0.06427 0.00000 0.06422 2.70653 R9 2.62222 0.00725 0.07928 0.00000 0.07762 2.69984 R10 2.03847 0.00209 0.00756 0.00000 0.00756 2.04602 R11 2.59604 0.01340 0.08388 0.00000 0.08391 2.67996 R12 2.04387 0.00059 0.00670 0.00000 0.00670 2.05057 R13 2.51319 0.02714 0.26740 0.00000 0.26937 2.78256 R14 5.11623 0.03066 0.34480 0.00000 0.34556 5.46179 R15 2.80989 -0.09708 -0.76769 0.00000 -0.76769 2.04220 R16 2.52974 0.02318 0.22272 0.00000 0.22458 2.75431 R17 3.41319 0.00470 0.09518 0.00000 0.09206 3.50525 R18 2.03399 0.00161 0.00252 0.00000 0.00252 2.03651 R19 5.06538 0.03425 0.35858 0.00000 0.35954 5.42492 A1 1.89323 0.00025 -0.00331 0.00000 -0.00331 1.88992 A2 1.93071 0.00103 0.01617 0.00000 0.01608 1.94679 A3 1.93071 0.00103 0.01617 0.00000 0.01608 1.94679 A4 1.91025 -0.00046 -0.00554 0.00000 -0.00555 1.90470 A5 1.91025 -0.00046 -0.00554 0.00000 -0.00555 1.90470 A6 1.88863 -0.00141 -0.01810 0.00000 -0.01827 1.87037 A7 2.07522 -0.00089 -0.02750 0.00000 -0.02750 2.04772 A8 2.10584 0.00049 0.01147 0.00000 0.01147 2.11730 A9 2.10213 0.00040 0.01603 0.00000 0.01603 2.11816 A10 2.06276 -0.00005 -0.00333 0.00000 -0.00292 2.05984 A11 2.12799 0.00105 0.01707 0.00000 0.01748 2.14548 A12 2.09243 -0.00100 -0.01374 0.00000 -0.01456 2.07787 A13 2.09175 0.00560 0.07164 0.00000 0.06923 2.16097 A14 2.08558 -0.00427 -0.04322 0.00000 -0.04201 2.04357 A15 2.10586 -0.00132 -0.02842 0.00000 -0.02721 2.07865 A16 2.07323 -0.00014 -0.02105 0.00000 -0.02184 2.05139 A17 2.09934 0.00015 0.00753 0.00000 0.00793 2.10727 A18 2.11061 -0.00001 0.01352 0.00000 0.01391 2.12452 A19 2.08399 0.00086 0.02361 0.00000 0.02298 2.10698 A20 2.70984 -0.00366 -0.01819 0.00000 -0.01465 2.69519 A21 2.07381 0.00303 0.00688 0.00000 0.00591 2.07971 A22 2.12539 -0.00389 -0.03049 0.00000 -0.02889 2.09650 A23 1.49954 0.00062 0.01131 0.00000 0.00874 1.50828 A24 2.18634 -0.01057 -0.09450 0.00000 -0.08896 2.09738 A25 2.03863 0.00526 0.03404 0.00000 0.03315 2.07179 A26 2.09810 0.00125 0.01091 0.00000 0.00994 2.10804 A27 2.68827 -0.00165 -0.02414 0.00000 -0.02035 2.66792 A28 2.14645 -0.00651 -0.04495 0.00000 -0.04309 2.10335 A29 1.49681 0.00041 0.01323 0.00000 0.01041 1.50722 A30 0.91085 0.00086 0.00547 0.00000 0.00217 0.91303 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 -1.04625 0.00021 0.00088 0.00000 0.00082 -1.04544 D4 2.09534 0.00021 0.00088 0.00000 0.00082 2.09616 D5 1.04625 -0.00021 -0.00088 0.00000 -0.00082 1.04544 D6 -2.09534 -0.00021 -0.00088 0.00000 -0.00082 -2.09616 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.097079 0.000450 NO RMS Force 0.012714 0.000300 NO Maximum Displacement 0.510348 0.001800 NO RMS Displacement 0.098048 0.001200 NO Predicted change in Energy=-4.700742D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.011061 -0.000000 0.061546 2 6 0 -0.013192 -0.000000 1.596393 3 6 0 1.348587 -0.000000 2.302432 4 6 0 1.364026 -0.000000 3.740786 5 6 0 2.559513 -0.000000 4.523077 6 6 0 3.796687 0.000000 3.829818 7 6 0 3.834112 0.000000 2.357827 8 6 0 2.593066 -0.000000 1.593515 9 1 0 2.614017 -0.000000 0.516046 10 35 0 5.461017 0.000000 1.466860 11 1 0 4.717367 0.000000 4.395710 12 1 0 2.512903 -0.000000 5.607189 13 1 0 0.405427 -0.000000 4.244121 14 8 0 -1.114036 -0.000000 2.263955 15 1 0 -1.043477 -0.000000 -0.281174 16 1 0 0.499640 0.880010 -0.339300 17 1 0 0.499640 -0.880010 -0.339300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534848 0.000000 3 C 2.621109 1.533927 0.000000 4 C 3.927807 2.548559 1.438437 0.000000 5 C 5.149089 3.896703 2.529349 1.428695 0.000000 6 C 5.357128 4.416262 2.885499 2.434290 1.418171 7 C 4.478645 3.921929 2.486142 2.830883 2.512551 8 C 3.021326 2.606260 1.432233 2.474128 2.929754 9 H 2.664133 2.840664 2.189175 3.458529 4.007402 10 Br 5.649650 5.475741 4.196458 4.685731 4.214165 11 H 6.414282 5.496759 3.966169 3.416698 2.161610 12 H 6.092992 4.740004 3.503862 2.191661 1.085113 13 H 4.203261 2.680617 2.158636 1.082709 2.172073 14 O 2.463160 1.287438 2.462924 2.884757 4.312609 15 H 1.087814 2.141668 3.520935 4.687454 6.005194 16 H 1.093577 2.187309 2.910992 4.262474 5.353523 17 H 1.093577 2.187309 2.910992 4.262474 5.353523 6 7 8 9 10 6 C 0.000000 7 C 1.472467 0.000000 8 C 2.539636 1.457520 0.000000 9 H 3.518493 2.209250 1.077673 0.000000 10 Br 2.890253 1.854897 2.870746 3.001576 0.000000 11 H 1.080687 2.221060 3.516383 4.413148 3.021783 12 H 2.192521 3.507698 4.014474 5.092147 5.082686 13 H 3.416474 3.913309 3.436783 4.333176 5.768204 14 O 5.154332 4.949038 3.767240 4.117471 6.623193 15 H 6.350389 5.545736 4.091321 3.743370 6.735285 16 H 5.387623 4.378083 2.982051 2.444714 5.352747 17 H 5.387623 4.378083 2.982051 2.444714 5.352747 11 12 13 14 15 11 H 0.000000 12 H 2.515421 0.000000 13 H 4.314604 2.509862 0.000000 14 O 6.208836 4.932738 2.495962 0.000000 15 H 7.420281 6.879001 4.751591 2.546106 0.000000 16 H 6.401872 6.339430 4.668088 3.186739 1.777359 17 H 6.401872 6.339430 4.668088 3.186739 1.777359 16 17 16 H 0.000000 17 H 1.760020 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 1.328046 -3.290143 -0.000000 2 6 0 2.175995 -2.010791 -0.000000 3 6 0 1.429103 -0.670983 -0.000000 4 6 0 2.209196 0.537551 0.000000 5 6 0 1.643080 1.849299 0.000000 6 6 0 0.228704 1.952973 0.000000 7 6 0 -0.614038 0.745519 0.000000 8 6 0 0.000000 -0.576344 -0.000000 9 1 0 -0.611495 -1.463730 -0.000000 10 35 0 -2.462565 0.899107 -0.000000 11 1 0 -0.227443 2.932675 0.000000 12 1 0 2.279644 2.728080 0.000000 13 1 0 3.286450 0.429004 0.000000 14 8 0 3.462463 -2.060745 -0.000000 15 1 0 2.000450 -4.145253 -0.000000 16 1 0 0.680978 -3.343018 0.880010 17 1 0 0.680978 -3.343018 -0.880010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.8807814 0.4618933 0.3716755 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 684.0451121625 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= 3.11D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999846 0.000000 -0.000000 0.017538 Ang= 2.01 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') 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) = -2958.52565989 A.U. after 15 cycles NFock= 15 Conv=0.46D-08 -V/T= 2.0018 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 -0.006113197 -0.000000000 0.011782231 2 6 -0.047404779 0.000000000 0.036806164 3 6 0.008148421 0.000000000 0.018235663 4 6 0.014227937 -0.000000000 -0.005325033 5 6 -0.005908239 0.000000000 -0.048217470 6 6 -0.017886965 -0.000000000 -0.035112225 7 6 -0.062013320 -0.000000000 0.036267763 8 6 0.014277927 -0.000000000 0.045484679 9 1 0.002952266 0.000000000 -0.001392215 10 35 0.016802291 -0.000000000 -0.008293109 11 1 0.002983151 0.000000000 -0.003109028 12 1 0.001130171 -0.000000000 -0.002945440 13 1 -0.000667877 -0.000000000 -0.001387528 14 8 0.079639737 0.000000000 -0.047039453 15 1 -0.000096644 -0.000000000 -0.000275517 16 1 -0.000035440 0.000350213 0.002260259 17 1 -0.000035440 -0.000350213 0.002260259 ------------------------------------------------------------------- Cartesian Forces: Max 0.079639737 RMS 0.022012729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.092488061 RMS 0.015125327 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01052 0.01321 Eigenvalues --- 0.01442 0.01459 0.01594 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06890 0.07187 0.08032 Eigenvalues --- 0.10964 0.13678 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.16062 0.22400 Eigenvalues --- 0.23507 0.24989 0.25000 0.25045 0.26082 Eigenvalues --- 0.28519 0.28944 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34814 0.34819 0.38483 0.40389 Eigenvalues --- 0.41089 0.41779 0.42349 0.58090 0.72669 RFO step: Lambda=-3.07866762D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.24456. Iteration 1 RMS(Cart)= 0.06669066 RMS(Int)= 0.00046366 Iteration 2 RMS(Cart)= 0.00062501 RMS(Int)= 0.00010080 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00010080 ClnCor: largest displacement from symmetrization is 4.07D-09 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90044 -0.01604 -0.00931 -0.03741 -0.04672 2.85372 R2 2.05567 0.00018 -0.00058 0.00067 0.00009 2.05576 R3 2.06656 -0.00056 -0.00008 -0.00133 -0.00141 2.06515 R4 2.06656 -0.00056 -0.00008 -0.00133 -0.00141 2.06515 R5 2.89870 -0.02571 -0.01501 -0.05988 -0.07490 2.82381 R6 2.43291 -0.09249 -0.04054 -0.10059 -0.14113 2.29178 R7 2.71825 -0.03910 -0.02150 -0.06778 -0.08911 2.62915 R8 2.70653 -0.02831 -0.01571 -0.04875 -0.06447 2.64205 R9 2.69984 -0.03743 -0.01898 -0.06414 -0.08292 2.61692 R10 2.04602 -0.00005 -0.00185 0.00073 -0.00112 2.04490 R11 2.67996 -0.02565 -0.02052 -0.04159 -0.06209 2.61787 R12 2.05057 -0.00299 -0.00164 -0.00583 -0.00747 2.04310 R13 2.78256 -0.04599 -0.06587 -0.08194 -0.14809 2.63447 R14 5.46179 -0.01046 -0.08451 -0.04165 -0.12606 5.33573 R15 2.04220 0.00091 0.18774 -0.35783 -0.17009 1.87211 R16 2.75431 -0.04200 -0.05492 -0.07415 -0.12928 2.62503 R17 3.50525 0.02941 -0.02251 0.03041 0.00794 3.51318 R18 2.03651 0.00145 -0.00062 0.00388 0.00327 2.03978 R19 5.42492 -0.00639 -0.08793 -0.01273 -0.10073 5.32420 A1 1.88992 0.00145 0.00081 0.00771 0.00855 1.89847 A2 1.94679 -0.00281 -0.00393 -0.01098 -0.01495 1.93183 A3 1.94679 -0.00281 -0.00393 -0.01098 -0.01495 1.93183 A4 1.90470 0.00093 0.00136 0.00407 0.00545 1.91016 A5 1.90470 0.00093 0.00136 0.00407 0.00545 1.91016 A6 1.87037 0.00242 0.00447 0.00653 0.01089 1.88125 A7 2.04772 0.00978 0.00672 0.02667 0.03339 2.08112 A8 2.11730 -0.00359 -0.00280 -0.00984 -0.01265 2.10465 A9 2.11816 -0.00620 -0.00392 -0.01683 -0.02075 2.09741 A10 2.05984 -0.00095 0.00071 -0.00061 0.00006 2.05991 A11 2.14548 -0.00469 -0.00428 -0.01231 -0.01662 2.12885 A12 2.07787 0.00563 0.00356 0.01292 0.01656 2.09443 A13 2.16097 -0.01410 -0.01693 -0.04085 -0.05748 2.10349 A14 2.04357 0.00548 0.01027 0.01294 0.02306 2.06663 A15 2.07865 0.00863 0.00665 0.02791 0.03442 2.11306 A16 2.05139 0.01090 0.00534 0.03372 0.03921 2.09060 A17 2.10727 -0.00442 -0.00194 -0.01244 -0.01446 2.09281 A18 2.12452 -0.00648 -0.00340 -0.02127 -0.02475 2.09977 A19 2.10698 -0.00297 -0.00562 -0.00751 -0.01325 2.09372 A20 2.69519 0.00355 0.00358 0.00356 0.00700 2.70219 A21 2.07971 0.00267 -0.00144 0.01439 0.01303 2.09275 A22 2.09650 0.00030 0.00707 -0.00688 0.00022 2.09672 A23 1.50828 -0.00622 -0.00214 -0.01795 -0.02003 1.48825 A24 2.09738 -0.00218 0.02176 -0.01329 0.00804 2.10542 A25 2.07179 0.00273 -0.00811 0.01501 0.00692 2.07871 A26 2.10804 -0.00183 -0.00243 -0.00092 -0.00324 2.10480 A27 2.66792 0.00873 0.00498 0.01716 0.02177 2.68969 A28 2.10335 -0.00090 0.01054 -0.01409 -0.00368 2.09967 A29 1.50722 -0.00689 -0.00255 -0.01623 -0.01853 1.48869 A30 0.91303 -0.01470 -0.00053 -0.02651 -0.02705 0.88598 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 -1.04544 0.00038 -0.00020 0.00332 0.00306 -1.04237 D4 2.09616 0.00038 -0.00020 0.00332 0.00306 2.09922 D5 1.04544 -0.00038 0.00020 -0.00332 -0.00306 1.04237 D6 -2.09616 -0.00038 0.00020 -0.00332 -0.00306 -2.09922 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.092488 0.000450 NO RMS Force 0.015125 0.000300 NO Maximum Displacement 0.242105 0.001800 NO RMS Displacement 0.066881 0.001200 NO Predicted change in Energy=-2.446284D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033455 -0.000000 0.109691 2 6 0 0.050888 -0.000000 1.619714 3 6 0 1.363131 -0.000000 2.334510 4 6 0 1.349684 -0.000000 3.725729 5 6 0 2.535767 -0.000000 4.440517 6 6 0 3.745719 0.000000 3.765891 7 6 0 3.765646 0.000000 2.371933 8 6 0 2.580612 -0.000000 1.647148 9 1 0 2.602243 -0.000000 0.567962 10 35 0 5.392632 0.000000 1.472402 11 1 0 4.595323 0.000000 4.275417 12 1 0 2.513773 -0.000000 5.521454 13 1 0 0.392952 -0.000000 4.231339 14 8 0 -0.985920 -0.000000 2.248847 15 1 0 -1.000500 -0.000000 -0.228513 16 1 0 0.544416 0.882926 -0.282271 17 1 0 0.544416 -0.882926 -0.282271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510124 0.000000 3 C 2.591883 1.494294 0.000000 4 C 3.848141 2.474302 1.391285 0.000000 5 C 5.001762 3.759196 2.410465 1.384816 0.000000 6 C 5.210442 4.272921 2.779493 2.396372 1.385316 7 C 4.364286 3.790153 2.402806 2.769411 2.406582 8 C 2.975194 2.529872 1.398115 2.415716 2.793729 9 H 2.609345 2.759637 2.157797 3.397116 3.873126 10 Br 5.529716 5.343775 4.120693 4.628489 4.119633 11 H 6.177696 5.263521 3.770171 3.291859 2.066163 12 H 5.953080 4.614041 3.388302 2.140031 1.081161 13 H 4.137296 2.633930 2.130542 1.082117 2.153001 14 O 2.369623 1.212757 2.350612 2.763372 4.147975 15 H 1.087862 2.126349 3.486522 4.599934 5.857049 16 H 1.092829 2.154223 2.880520 4.182354 5.200939 17 H 1.092829 2.154223 2.880520 4.182354 5.200939 6 7 8 9 10 6 C 0.000000 7 C 1.394101 0.000000 8 C 2.417964 1.389107 0.000000 9 H 3.396217 2.146583 1.079403 0.000000 10 Br 2.823547 1.859097 2.817445 2.933306 0.000000 11 H 0.990679 2.076443 3.311626 4.209228 2.914206 12 H 2.144689 3.389199 3.874883 4.954282 4.968164 13 H 3.384920 3.851292 3.385838 4.278001 5.710388 14 O 4.968886 4.753159 3.616931 3.962359 6.425636 15 H 6.203374 5.429407 4.042581 3.689732 6.615531 16 H 5.235983 4.266226 2.940801 2.395226 5.231027 17 H 5.235983 4.266226 2.940801 2.395226 5.231027 11 12 13 14 15 11 H 0.000000 12 H 2.425997 0.000000 13 H 4.202603 2.482394 0.000000 14 O 5.937783 4.791430 2.414862 0.000000 15 H 7.183218 6.738860 4.672471 2.477403 0.000000 16 H 6.161326 6.192023 4.601649 3.086754 1.780228 17 H 6.161326 6.192023 4.601649 3.086754 1.780228 16 17 16 H 0.000000 17 H 1.765853 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 1.149181 -3.275120 0.000000 2 6 0 2.026155 -2.045734 0.000000 3 6 0 1.388524 -0.694312 0.000000 4 6 0 2.220323 0.420938 0.000000 5 6 0 1.684541 1.697908 0.000000 6 6 0 0.309612 1.867236 0.000000 7 6 0 -0.529035 0.753599 -0.000000 8 6 0 -0.000000 -0.530824 0.000000 9 1 0 -0.654279 -1.389327 -0.000000 10 35 0 -2.373367 0.987440 -0.000000 11 1 0 -0.075641 2.779938 -0.000000 12 1 0 2.340147 2.557611 0.000000 13 1 0 3.291084 0.264579 0.000000 14 8 0 3.234454 -2.149619 0.000000 15 1 0 1.784361 -4.158290 0.000000 16 1 0 0.505370 -3.290054 0.882926 17 1 0 0.505370 -3.290054 -0.882926 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9848297 0.4852151 0.3908472 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 701.7527226386 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= 2.22D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999730 0.000000 -0.000000 0.023244 Ang= 2.66 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) = -2958.54184078 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000201445 -0.000000000 -0.001427072 2 6 -0.001265602 0.000000000 -0.001985914 3 6 0.001548990 0.000000000 -0.002933115 4 6 -0.002453972 -0.000000000 0.005309212 5 6 -0.005336004 -0.000000000 -0.002851006 6 6 -0.060705072 0.000000000 -0.041816668 7 6 -0.020626883 0.000000000 0.010560923 8 6 -0.000560548 0.000000000 0.004453404 9 1 0.001261543 -0.000000000 -0.000660100 10 35 0.020236810 -0.000000000 -0.010638756 11 1 0.070414875 0.000000000 0.040682527 12 1 0.001286977 -0.000000000 0.001366273 13 1 -0.000109211 -0.000000000 -0.000457837 14 8 -0.004122851 -0.000000000 0.001817924 15 1 0.000194902 -0.000000000 -0.000010755 16 1 0.000218746 -0.000182930 -0.000704521 17 1 0.000218746 0.000182930 -0.000704521 ------------------------------------------------------------------- Cartesian Forces: Max 0.070414875 RMS 0.016114557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081311418 RMS 0.009050409 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.62D-02 DEPred=-2.45D-02 R= 6.61D-01 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 1.4270D+00 1.1892D+00 Trust test= 6.61D-01 RLast= 3.96D-01 DXMaxT set to 1.19D+00 ITU= 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01055 0.01327 Eigenvalues --- 0.01442 0.01456 0.01595 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07050 0.07198 0.10529 Eigenvalues --- 0.11166 0.15251 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16010 0.16521 0.22258 Eigenvalues --- 0.23598 0.24974 0.25000 0.25104 0.26894 Eigenvalues --- 0.28518 0.30117 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34815 0.34828 0.38150 0.40853 Eigenvalues --- 0.41204 0.41758 0.44816 0.51815 0.71803 RFO step: Lambda=-3.14343178D-02 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.22370. Iteration 1 RMS(Cart)= 0.02890022 RMS(Int)= 0.02422443 Iteration 2 RMS(Cart)= 0.02072868 RMS(Int)= 0.00278102 Iteration 3 RMS(Cart)= 0.00269638 RMS(Int)= 0.00002051 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002051 ClnCor: largest displacement from symmetrization is 8.22D-09 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85372 0.00284 0.01045 -0.02616 -0.01571 2.83801 R2 2.05576 -0.00018 -0.00002 -0.00006 -0.00008 2.05568 R3 2.06515 0.00021 0.00032 -0.00068 -0.00036 2.06478 R4 2.06515 0.00021 0.00032 -0.00068 -0.00036 2.06478 R5 2.82381 0.00579 0.01675 -0.03893 -0.02218 2.80163 R6 2.29178 0.00447 0.03157 -0.10188 -0.07031 2.22147 R7 2.62915 0.00460 0.01993 -0.05842 -0.03848 2.59067 R8 2.64205 0.00168 0.01442 -0.04356 -0.02915 2.61291 R9 2.61692 0.00269 0.01855 -0.05684 -0.03828 2.57865 R10 2.04490 -0.00012 0.00025 -0.00042 -0.00017 2.04474 R11 2.61787 0.00580 0.01389 -0.03218 -0.01829 2.59958 R12 2.04310 0.00134 0.00167 -0.00265 -0.00097 2.04212 R13 2.63447 -0.00474 0.03313 -0.10242 -0.06934 2.56513 R14 5.33573 0.00311 0.02820 -0.07480 -0.04657 5.28916 R15 1.87211 0.08131 0.03805 0.38797 0.42602 2.29813 R16 2.62503 -0.00397 0.02892 -0.08666 -0.05774 2.56729 R17 3.51318 0.01360 -0.00178 0.02220 0.02045 3.53364 R18 2.03978 0.00068 -0.00073 0.00425 0.00352 2.04329 R19 5.32420 0.00631 0.02253 -0.03690 -0.01442 5.30978 A1 1.89847 -0.00015 -0.00191 0.00569 0.00378 1.90224 A2 1.93183 0.00079 0.00334 -0.00638 -0.00302 1.92881 A3 1.93183 0.00079 0.00334 -0.00638 -0.00302 1.92881 A4 1.91016 -0.00028 -0.00122 0.00234 0.00112 1.91127 A5 1.91016 -0.00028 -0.00122 0.00234 0.00112 1.91127 A6 1.88125 -0.00088 -0.00244 0.00246 0.00005 1.88130 A7 2.08112 -0.00074 -0.00747 0.02147 0.01400 2.09511 A8 2.10465 -0.00030 0.00283 -0.00964 -0.00681 2.09785 A9 2.09741 0.00104 0.00464 -0.01183 -0.00719 2.09023 A10 2.05991 0.00229 -0.00001 0.00633 0.00632 2.06622 A11 2.12885 -0.00029 0.00372 -0.01210 -0.00837 2.12048 A12 2.09443 -0.00200 -0.00370 0.00577 0.00206 2.09648 A13 2.10349 -0.00182 0.01286 -0.04544 -0.03257 2.07092 A14 2.06663 0.00044 -0.00516 0.01566 0.01050 2.07713 A15 2.11306 0.00138 -0.00770 0.02978 0.02207 2.13514 A16 2.09060 0.00208 -0.00877 0.03695 0.02819 2.11878 A17 2.09281 0.00030 0.00323 -0.00942 -0.00619 2.08662 A18 2.09977 -0.00238 0.00554 -0.02752 -0.02199 2.07778 A19 2.09372 -0.00444 0.00296 -0.01381 -0.01088 2.08285 A20 2.70219 -0.00074 -0.00157 0.00322 0.00167 2.70385 A21 2.09275 0.00255 -0.00292 0.01639 0.01348 2.10623 A22 2.09672 0.00188 -0.00005 -0.00258 -0.00261 2.09411 A23 1.48825 -0.00181 0.00448 -0.01961 -0.01515 1.47310 A24 2.10542 0.00533 -0.00180 -0.00213 -0.00397 2.10145 A25 2.07871 0.00084 -0.00155 0.01867 0.01718 2.09589 A26 2.10480 -0.00058 0.00072 -0.00431 -0.00358 2.10123 A27 2.68969 0.00344 -0.00487 0.02424 0.01928 2.70897 A28 2.09967 -0.00026 0.00082 -0.01435 -0.01360 2.08607 A29 1.48869 -0.00286 0.00414 -0.01993 -0.01570 1.47299 A30 0.88598 -0.00097 0.00605 -0.02473 -0.01862 0.86736 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 -1.04237 0.00004 -0.00068 0.00259 0.00191 -1.04046 D4 2.09922 0.00004 -0.00068 0.00259 0.00191 2.10113 D5 1.04237 -0.00004 0.00068 -0.00259 -0.00191 1.04046 D6 -2.09922 -0.00004 0.00068 -0.00259 -0.00191 -2.10113 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D26 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.081311 0.000450 NO RMS Force 0.009050 0.000300 NO Maximum Displacement 0.316555 0.001800 NO RMS Displacement 0.045268 0.001200 NO Predicted change in Energy=-2.069536D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041299 -0.000000 0.118121 2 6 0 0.057650 -0.000000 1.619843 3 6 0 1.349057 -0.000000 2.348024 4 6 0 1.324381 -0.000000 3.718726 5 6 0 2.509842 -0.000000 4.394527 6 6 0 3.713977 0.000000 3.729363 7 6 0 3.723976 0.000000 2.371990 8 6 0 2.557351 -0.000000 1.675817 9 1 0 2.581939 -0.000000 0.594834 10 35 0 5.359254 0.000000 1.465091 11 1 0 4.762837 0.000000 4.344864 12 1 0 2.507355 -0.000000 5.475170 13 1 0 0.368823 -0.000000 4.226363 14 8 0 -0.951873 -0.000000 2.222154 15 1 0 -0.991103 -0.000000 -0.224649 16 1 0 0.554736 0.882788 -0.270369 17 1 0 0.554736 -0.882788 -0.270369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501811 0.000000 3 C 2.585092 1.482558 0.000000 4 C 3.822389 2.451513 1.370924 0.000000 5 C 4.937749 3.702988 2.352785 1.364560 0.000000 6 C 5.150693 4.221232 2.738785 2.389620 1.375640 7 C 4.317642 3.742682 2.375039 2.751682 2.358978 8 C 2.959213 2.500328 1.382692 2.386146 2.719125 9 H 2.584977 2.724459 2.143285 3.367514 3.800377 10 Br 5.485888 5.303861 4.106245 4.621587 4.086654 11 H 6.337056 5.437327 3.954904 3.495000 2.253542 12 H 5.897407 4.567778 3.334771 2.117669 1.080645 13 H 4.121277 2.625028 2.118730 1.082029 2.147613 14 O 2.326660 1.175549 2.304371 2.724163 4.086891 15 H 1.087817 2.121800 3.477786 4.572929 5.795982 16 H 1.092637 2.144600 2.875107 4.157469 5.134492 17 H 1.092637 2.144600 2.875107 4.157469 5.134492 6 7 8 9 10 6 C 0.000000 7 C 1.357410 0.000000 8 C 2.356869 1.358554 0.000000 9 H 3.332684 2.112470 1.081263 0.000000 10 Br 2.798904 1.869920 2.809815 2.910468 0.000000 11 H 1.216120 2.229679 3.462366 4.338092 2.940886 12 H 2.122211 3.333150 3.799681 4.880906 4.920778 13 H 3.381873 3.833504 3.360795 4.252750 5.703422 14 O 4.903248 4.678249 3.551499 3.890501 6.356372 15 H 6.145893 5.382797 4.025333 3.665813 6.571321 16 H 5.172811 4.219651 2.928724 2.374330 5.184065 17 H 5.172811 4.219651 2.928724 2.374330 5.184065 11 12 13 14 15 11 H 0.000000 12 H 2.522853 0.000000 13 H 4.395612 2.476457 0.000000 14 O 6.096213 4.748513 2.400227 0.000000 15 H 7.347672 6.687836 4.654128 2.447117 0.000000 16 H 6.307758 6.132149 4.586335 3.043329 1.780737 17 H 6.307758 6.132149 4.586335 3.043329 1.780737 16 17 16 H 0.000000 17 H 1.765576 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 0.969892 -3.302810 -0.000000 2 6 0 1.904420 -2.127185 0.000000 3 6 0 1.361613 -0.747569 0.000000 4 6 0 2.245336 0.300509 0.000000 5 6 0 1.751702 1.572653 0.000000 6 6 0 0.397759 1.816009 0.000000 7 6 0 -0.466168 0.769016 0.000000 8 6 0 0.000000 -0.507054 -0.000000 9 1 0 -0.700913 -1.330371 -0.000000 10 35 0 -2.307146 1.096735 -0.000000 11 1 0 -0.027909 2.955199 0.000000 12 1 0 2.435251 2.409644 0.000000 13 1 0 3.307027 0.091704 0.000000 14 8 0 3.067704 -2.296562 0.000000 15 1 0 1.554816 -4.219984 -0.000000 16 1 0 0.326433 -3.280419 0.882788 17 1 0 0.326433 -3.280419 -0.882788 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0229076 0.4928163 0.3972549 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 707.0706945792 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= 1.91D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999671 -0.000000 0.000000 0.025668 Ang= 2.94 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) = -2958.53321760 A.U. after 13 cycles NFock= 13 Conv=0.40D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003413061 -0.000000000 -0.008334686 2 6 0.040505216 0.000000000 -0.031315546 3 6 -0.001948095 0.000000000 -0.015667156 4 6 -0.011974642 0.000000000 0.008807060 5 6 0.005241500 0.000000000 0.025945898 6 6 0.063121155 -0.000000000 0.051983695 7 6 0.011054338 -0.000000000 -0.004284714 8 6 -0.011465458 -0.000000000 -0.022173572 9 1 -0.000038451 -0.000000000 0.000088550 10 35 0.017257422 -0.000000000 -0.010976946 11 1 -0.054554599 -0.000000000 -0.030951570 12 1 0.000607534 -0.000000000 0.002513726 13 1 0.000613082 0.000000000 0.000668923 14 8 -0.062506896 -0.000000000 0.036643065 15 1 0.000211378 -0.000000000 0.000301211 16 1 0.000231728 -0.000230034 -0.001623970 17 1 0.000231728 0.000230034 -0.001623970 ------------------------------------------------------------------- Cartesian Forces: Max 0.063121155 RMS 0.020262531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.072453893 RMS 0.012185849 Search for a local minimum. Step number 8 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 DE= 8.62D-03 DEPred=-2.07D-02 R=-4.17D-01 Trust test=-4.17D-01 RLast= 4.56D-01 DXMaxT set to 5.95D-01 ITU= -1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01056 0.01328 Eigenvalues --- 0.01442 0.01455 0.01595 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07086 0.07182 0.11214 Eigenvalues --- 0.13925 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16071 0.22154 0.23546 Eigenvalues --- 0.24964 0.24998 0.25069 0.26347 0.28518 Eigenvalues --- 0.29259 0.32258 0.34810 0.34812 0.34813 Eigenvalues --- 0.34813 0.34815 0.34821 0.38008 0.40744 Eigenvalues --- 0.41417 0.41755 0.43443 0.52475 0.75180 RFO step: Lambda=-5.42639854D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.65027. Iteration 1 RMS(Cart)= 0.03567449 RMS(Int)= 0.00265199 Iteration 2 RMS(Cart)= 0.00259788 RMS(Int)= 0.00001804 Iteration 3 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001803 ClnCor: largest displacement from symmetrization is 7.09D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83801 0.01123 0.01021 0.01766 0.02788 2.86589 R2 2.05568 -0.00030 0.00006 -0.00040 -0.00034 2.05533 R3 2.06478 0.00050 0.00024 0.00079 0.00103 2.06581 R4 2.06478 0.00050 0.00024 0.00079 0.00103 2.06581 R5 2.80163 0.01853 0.01442 0.03081 0.04523 2.84686 R6 2.22147 0.07245 0.04572 0.04420 0.08992 2.31138 R7 2.59067 0.02843 0.02502 0.03088 0.05588 2.64656 R8 2.61291 0.01550 0.01895 0.01599 0.03493 2.64784 R9 2.57865 0.02451 0.02489 0.02468 0.04956 2.62821 R10 2.04474 -0.00023 0.00011 -0.00007 0.00004 2.04478 R11 2.59958 0.01460 0.01189 0.02112 0.03301 2.63260 R12 2.04212 0.00251 0.00063 0.00411 0.00475 2.04687 R13 2.56513 0.01897 0.04509 0.03593 0.08106 2.64619 R14 5.28916 0.01284 0.03028 0.05452 0.08480 5.37396 R15 2.29813 -0.06272 -0.27703 0.05237 -0.22466 2.07347 R16 2.56729 0.02030 0.03755 0.03286 0.07045 2.63774 R17 3.53364 0.00105 -0.01330 0.02955 0.01625 3.54988 R18 2.04329 -0.00009 -0.00229 0.00079 -0.00149 2.04180 R19 5.30978 0.01012 0.00938 0.05192 0.06127 5.37105 A1 1.90224 -0.00105 -0.00246 -0.00330 -0.00574 1.89650 A2 1.92881 0.00198 0.00197 0.00668 0.00863 1.93744 A3 1.92881 0.00198 0.00197 0.00668 0.00863 1.93744 A4 1.91127 -0.00058 -0.00073 -0.00236 -0.00308 1.90819 A5 1.91127 -0.00058 -0.00073 -0.00236 -0.00308 1.90819 A6 1.88130 -0.00178 -0.00003 -0.00543 -0.00551 1.87579 A7 2.09511 -0.00620 -0.00910 -0.01055 -0.01965 2.07546 A8 2.09785 0.00248 0.00443 0.00341 0.00784 2.10569 A9 2.09023 0.00372 0.00467 0.00714 0.01181 2.10204 A10 2.06622 0.00245 -0.00411 0.00533 0.00122 2.06744 A11 2.12048 0.00266 0.00545 0.00344 0.00889 2.12936 A12 2.09648 -0.00511 -0.00134 -0.00877 -0.01011 2.08638 A13 2.07092 0.00679 0.02118 0.01254 0.03372 2.10464 A14 2.07713 -0.00250 -0.00683 -0.00588 -0.01271 2.06442 A15 2.13514 -0.00429 -0.01435 -0.00665 -0.02101 2.11413 A16 2.11878 -0.00591 -0.01833 -0.00449 -0.02280 2.09599 A17 2.08662 0.00358 0.00403 0.00617 0.01019 2.09681 A18 2.07778 0.00233 0.01430 -0.00168 0.01261 2.09039 A19 2.08285 -0.00047 0.00707 -0.00375 0.00331 2.08615 A20 2.70385 -0.00104 -0.00108 -0.00474 -0.00577 2.69809 A21 2.10623 -0.00020 -0.00877 0.00390 -0.00489 2.10134 A22 2.09411 0.00067 0.00170 -0.00015 0.00158 2.09569 A23 1.47310 0.00124 0.00985 0.00084 0.01065 1.48375 A24 2.10145 0.00741 0.00258 0.00221 0.00480 2.10625 A25 2.09589 -0.00271 -0.01117 0.00226 -0.00892 2.08696 A26 2.10123 0.00147 0.00233 0.00142 0.00375 2.10497 A27 2.70897 -0.00178 -0.01254 0.00176 -0.01075 2.69822 A28 2.08607 0.00124 0.00884 -0.00368 0.00518 2.09125 A29 1.47299 0.00031 0.01021 -0.00318 0.00701 1.48000 A30 0.86736 0.00705 0.01211 0.00370 0.01570 0.88306 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 -1.04046 -0.00016 -0.00124 -0.00088 -0.00215 -1.04261 D4 2.10113 -0.00016 -0.00124 -0.00088 -0.00215 2.09898 D5 1.04046 0.00016 0.00124 0.00088 0.00215 1.04261 D6 -2.10113 0.00016 0.00124 0.00088 0.00215 -2.09898 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.072454 0.000450 NO RMS Force 0.012186 0.000300 NO Maximum Displacement 0.133002 0.001800 NO RMS Displacement 0.036486 0.001200 NO Predicted change in Energy=-4.393128D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023804 -0.000000 0.093577 2 6 0 0.028217 -0.000000 1.610133 3 6 0 1.349023 -0.000000 2.334701 4 6 0 1.341873 -0.000000 3.735179 5 6 0 2.535516 -0.000000 4.448978 6 6 0 3.753612 0.000000 3.772961 7 6 0 3.765793 0.000000 2.372709 8 6 0 2.571567 -0.000000 1.650095 9 1 0 2.597169 -0.000000 0.569925 10 35 0 5.407411 0.000000 1.459517 11 1 0 4.698316 0.000000 4.331046 12 1 0 2.521503 -0.000000 5.532045 13 1 0 0.386390 -0.000000 4.243002 14 8 0 -1.022255 -0.000000 2.236679 15 1 0 -1.007656 -0.000000 -0.251444 16 1 0 0.536976 0.881449 -0.299802 17 1 0 0.536976 -0.881449 -0.299802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516563 0.000000 3 C 2.603621 1.506495 0.000000 4 C 3.872799 2.498302 1.400497 0.000000 5 C 5.027744 3.787557 2.424445 1.390788 0.000000 6 C 5.239211 4.307713 2.801900 2.412035 1.393111 7 C 4.381430 3.814577 2.417069 2.780596 2.413394 8 C 2.985606 2.543664 1.401178 2.420687 2.799115 9 H 2.617081 2.771561 2.161551 3.405085 3.879543 10 Br 5.554188 5.381302 4.151681 4.659102 4.145437 11 H 6.309295 5.404923 3.899123 3.408925 2.166013 12 H 5.984600 4.647351 3.405543 2.149478 1.083158 13 H 4.165237 2.657120 2.137353 1.082050 2.158974 14 O 2.384770 1.223132 2.373303 2.799036 4.189511 15 H 1.087635 2.130376 3.498868 4.627467 5.886258 16 H 1.093181 2.164172 2.894301 4.207836 5.227047 17 H 1.093181 2.164172 2.894301 4.207836 5.227047 6 7 8 9 10 6 C 0.000000 7 C 1.400304 0.000000 8 C 2.429772 1.395832 0.000000 9 H 3.405407 2.148421 1.080473 0.000000 10 Br 2.843777 1.878517 2.842240 2.947682 0.000000 11 H 1.097235 2.169028 3.422070 4.308231 2.957785 12 H 2.147666 3.395535 3.882273 4.962697 4.991387 13 H 3.399871 3.862429 3.390895 4.287078 5.740944 14 O 5.016878 4.789980 3.641379 3.984759 6.476464 15 H 6.234221 5.447201 4.052985 3.697217 6.639312 16 H 5.264133 4.283052 2.952730 2.403700 5.252932 17 H 5.264133 4.283052 2.952730 2.403700 5.252932 11 12 13 14 15 11 H 0.000000 12 H 2.486144 0.000000 13 H 4.312826 2.494062 0.000000 14 O 6.091905 4.839180 2.451451 0.000000 15 H 7.318288 6.775228 4.705678 2.488166 0.000000 16 H 6.287962 6.223001 4.629978 3.105139 1.779095 17 H 6.287962 6.223001 4.629978 3.105139 1.779095 16 17 16 H 0.000000 17 H 1.762899 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 1.076355 -3.314393 0.000000 2 6 0 1.994938 -2.107674 0.000000 3 6 0 1.386860 -0.729354 0.000000 4 6 0 2.244046 0.378177 -0.000000 5 6 0 1.730379 1.670632 -0.000000 6 6 0 0.352272 1.874541 -0.000000 7 6 0 -0.508770 0.770250 -0.000000 8 6 0 0.000000 -0.529558 0.000000 9 1 0 -0.677083 -1.371568 0.000000 10 35 0 -2.367327 1.043366 -0.000000 11 1 0 -0.058432 2.892013 -0.000000 12 1 0 2.400022 2.521989 -0.000000 13 1 0 3.311392 0.200405 -0.000000 14 8 0 3.209884 -2.248943 0.000000 15 1 0 1.685482 -4.215455 0.000000 16 1 0 0.429756 -3.314692 0.881449 17 1 0 0.429756 -3.314692 -0.881449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565212 0.4786824 0.3855078 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 696.6514112226 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= 2.34D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999940 0.000000 -0.000000 0.010995 Ang= 1.26 deg. B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999892 0.000000 0.000000 -0.014677 Ang= -1.68 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -2958.54878434 A.U. after 12 cycles NFock= 12 Conv=0.45D-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 -0.000638472 -0.000000000 0.001360215 2 6 -0.007911780 -0.000000000 0.005354466 3 6 0.000006438 0.000000000 0.001170976 4 6 0.001537984 0.000000000 -0.000079423 5 6 -0.002073653 0.000000000 -0.005112804 6 6 0.007569552 0.000000000 -0.001794352 7 6 -0.017342907 0.000000000 0.011772655 8 6 0.002028146 -0.000000000 0.005905988 9 1 0.000970733 0.000000000 -0.000018226 10 35 0.011984849 0.000000000 -0.006877557 11 1 -0.008273860 -0.000000000 -0.005518727 12 1 0.000313220 0.000000000 -0.000157784 13 1 -0.000001057 -0.000000000 -0.000066568 14 8 0.011727619 0.000000000 -0.006390084 15 1 -0.000046037 0.000000000 0.000038965 16 1 0.000074612 -0.000033807 0.000206130 17 1 0.000074612 0.000033807 0.000206130 ------------------------------------------------------------------- Cartesian Forces: Max 0.017342907 RMS 0.004719556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013345732 RMS 0.002669842 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 7 9 DE= -6.94D-03 DEPred=-4.39D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 1.0000D+00 6.6069D-01 Trust test= 1.58D+00 RLast= 2.20D-01 DXMaxT set to 6.61D-01 ITU= 1 -1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01055 0.01324 Eigenvalues --- 0.01443 0.01456 0.01594 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06993 0.07183 0.11106 Eigenvalues --- 0.13349 0.15925 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.16071 0.22116 0.23404 Eigenvalues --- 0.24964 0.24994 0.25078 0.26346 0.28516 Eigenvalues --- 0.28921 0.34779 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.38099 0.39290 0.40825 Eigenvalues --- 0.41576 0.42041 0.44954 0.53028 0.82294 RFO step: Lambda=-7.79631419D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.13967. Iteration 1 RMS(Cart)= 0.00670987 RMS(Int)= 0.00001171 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 ClnCor: largest displacement from symmetrization is 1.85D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86589 -0.00181 -0.00170 -0.00131 -0.00301 2.86288 R2 2.05533 0.00003 0.00006 -0.00010 -0.00004 2.05529 R3 2.06581 -0.00007 -0.00009 0.00005 -0.00004 2.06577 R4 2.06581 -0.00007 -0.00009 0.00005 -0.00004 2.06577 R5 2.84686 -0.00325 -0.00322 -0.00207 -0.00529 2.84157 R6 2.31138 -0.01335 -0.00274 -0.01218 -0.01491 2.29647 R7 2.64656 -0.00375 -0.00243 -0.00256 -0.00500 2.64156 R8 2.64784 -0.00274 -0.00081 -0.00379 -0.00460 2.64324 R9 2.62821 -0.00417 -0.00158 -0.00473 -0.00631 2.62190 R10 2.04478 -0.00003 0.00002 -0.00026 -0.00024 2.04454 R11 2.63260 -0.00163 -0.00206 0.00068 -0.00138 2.63122 R12 2.04687 -0.00016 -0.00053 0.00075 0.00022 2.04709 R13 2.64619 -0.00932 -0.00164 -0.01918 -0.02081 2.62538 R14 5.37396 0.00108 -0.00534 -0.00116 -0.00649 5.36747 R15 2.07347 -0.00993 -0.02812 0.00297 -0.02515 2.04832 R16 2.63774 -0.00693 -0.00177 -0.01334 -0.01511 2.62263 R17 3.54988 0.01058 -0.00513 0.02149 0.01635 3.56623 R18 2.04180 0.00004 -0.00028 0.00053 0.00024 2.04204 R19 5.37105 0.00145 -0.00654 0.00487 -0.00167 5.36939 A1 1.89650 0.00006 0.00027 0.00022 0.00050 1.89700 A2 1.93744 -0.00025 -0.00078 0.00009 -0.00070 1.93674 A3 1.93744 -0.00025 -0.00078 0.00009 -0.00070 1.93674 A4 1.90819 0.00015 0.00027 0.00052 0.00079 1.90899 A5 1.90819 0.00015 0.00027 0.00052 0.00079 1.90899 A6 1.87579 0.00015 0.00076 -0.00142 -0.00066 1.87514 A7 2.07546 0.00116 0.00079 0.00206 0.00285 2.07831 A8 2.10569 0.00002 -0.00014 0.00032 0.00017 2.10586 A9 2.10204 -0.00118 -0.00065 -0.00238 -0.00302 2.09902 A10 2.06744 0.00002 -0.00105 0.00245 0.00139 2.06884 A11 2.12936 -0.00021 -0.00007 -0.00073 -0.00080 2.12857 A12 2.08638 0.00019 0.00112 -0.00172 -0.00060 2.08578 A13 2.10464 -0.00201 -0.00016 -0.00664 -0.00681 2.09783 A14 2.06442 0.00095 0.00031 0.00277 0.00308 2.06750 A15 2.11413 0.00107 -0.00015 0.00387 0.00373 2.11786 A16 2.09599 0.00116 -0.00075 0.00615 0.00539 2.10138 A17 2.09681 -0.00026 -0.00056 0.00039 -0.00017 2.09664 A18 2.09039 -0.00090 0.00131 -0.00654 -0.00523 2.08517 A19 2.08615 -0.00116 0.00106 -0.00571 -0.00466 2.08150 A20 2.69809 0.00101 0.00057 -0.00003 0.00056 2.69865 A21 2.10134 0.00042 -0.00120 0.00464 0.00344 2.10478 A22 2.09569 0.00074 0.00014 0.00106 0.00122 2.09690 A23 1.48375 -0.00144 0.00063 -0.00462 -0.00400 1.47975 A24 2.10625 0.00217 -0.00012 0.00561 0.00552 2.11177 A25 2.08696 -0.00034 -0.00115 0.00231 0.00115 2.08811 A26 2.10497 0.00004 -0.00002 0.00140 0.00137 2.10634 A27 2.69822 0.00221 -0.00119 0.00687 0.00569 2.70391 A28 2.09125 0.00030 0.00118 -0.00370 -0.00253 2.08873 A29 1.48000 -0.00224 0.00121 -0.00827 -0.00706 1.47293 A30 0.88306 -0.00255 0.00041 -0.00463 -0.00424 0.87882 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 -1.04261 0.00007 0.00003 0.00084 0.00087 -1.04174 D4 2.09898 0.00007 0.00003 0.00084 0.00087 2.09986 D5 1.04261 -0.00007 -0.00003 -0.00084 -0.00087 1.04174 D6 -2.09898 -0.00007 -0.00003 -0.00084 -0.00087 -2.09986 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013346 0.000450 NO RMS Force 0.002670 0.000300 NO Maximum Displacement 0.030652 0.001800 NO RMS Displacement 0.006717 0.001200 NO Predicted change in Energy=-5.124419D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027608 -0.000000 0.096472 2 6 0 0.031898 -0.000000 1.611436 3 6 0 1.348128 -0.000000 2.338515 4 6 0 1.338846 -0.000000 3.736335 5 6 0 2.533360 -0.000000 4.442131 6 6 0 3.750899 0.000000 3.766613 7 6 0 3.756682 0.000000 2.377336 8 6 0 2.570002 -0.000000 1.657700 9 1 0 2.599392 0.000000 0.577498 10 35 0 5.404269 0.000000 1.457088 11 1 0 4.685969 0.000000 4.314826 12 1 0 2.524877 -0.000000 5.525372 13 1 0 0.384262 -0.000000 4.245574 14 8 0 -1.011737 -0.000000 2.234039 15 1 0 -1.003633 -0.000000 -0.249133 16 1 0 0.541707 0.881219 -0.296151 17 1 0 0.541707 -0.881219 -0.296151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514970 0.000000 3 C 2.602024 1.503697 0.000000 4 C 3.868844 2.494656 1.397851 0.000000 5 C 5.016328 3.777585 2.414535 1.387448 0.000000 6 C 5.228081 4.298343 2.795134 2.412243 1.392381 7 C 4.371307 3.802712 2.408867 2.773591 2.399978 8 C 2.983488 2.538526 1.398744 2.415879 2.784672 9 H 2.616383 2.767861 2.160288 3.401063 3.865197 10 Br 5.546148 5.374588 4.150807 4.660754 4.141569 11 H 6.284492 5.382257 3.879045 3.396746 2.156370 12 H 5.975727 4.640457 3.397175 2.146467 1.083274 13 H 4.164403 2.657601 2.136800 1.081922 2.158068 14 O 2.376854 1.215240 2.362176 2.789648 4.176528 15 H 1.087613 2.129329 3.496670 4.622896 5.875226 16 H 1.093159 2.162253 2.892805 4.203917 5.214839 17 H 1.093159 2.162253 2.892805 4.203917 5.214839 6 7 8 9 10 6 C 0.000000 7 C 1.389290 0.000000 8 C 2.417030 1.387834 0.000000 9 H 3.390638 2.139798 1.080602 0.000000 10 Br 2.840341 1.887167 2.841358 2.939560 0.000000 11 H 1.083925 2.148824 3.396709 4.280353 2.946629 12 H 2.143913 3.380455 3.867935 4.948435 4.984158 13 H 3.400536 3.855325 3.387411 4.285042 5.742484 14 O 5.003147 4.770571 3.627812 3.972957 6.462878 15 H 6.223487 5.436813 4.050541 3.696635 6.631169 16 H 5.251810 4.273189 2.950943 2.402890 5.243559 17 H 5.251810 4.273189 2.950943 2.402890 5.243559 11 12 13 14 15 11 H 0.000000 12 H 2.477042 0.000000 13 H 4.302264 2.494016 0.000000 14 O 6.065767 4.831202 2.448487 0.000000 15 H 7.293922 6.767222 4.704110 2.483186 0.000000 16 H 6.261993 6.212861 4.629104 3.097030 1.779560 17 H 6.261993 6.212861 4.629104 3.097030 1.779560 16 17 16 H 0.000000 17 H 1.762438 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 1.039984 -3.319797 0.000000 2 6 0 1.970277 -2.124100 0.000000 3 6 0 1.381827 -0.740326 -0.000000 4 6 0 2.250611 0.354755 -0.000000 5 6 0 1.744897 1.646755 -0.000000 6 6 0 0.369749 1.865144 -0.000000 7 6 0 -0.491015 0.774634 -0.000000 8 6 0 0.000000 -0.523437 0.000000 9 1 0 -0.688872 -1.355996 0.000000 10 35 0 -2.355658 1.065334 0.000000 11 1 0 -0.028767 2.873151 -0.000000 12 1 0 2.419177 2.494593 -0.000000 13 1 0 3.316201 0.167479 -0.000000 14 8 0 3.175862 -2.276983 -0.000000 15 1 0 1.639104 -4.227518 0.000000 16 1 0 0.393153 -3.312154 0.881219 17 1 0 0.393153 -3.312154 -0.881219 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9630187 0.4800788 0.3866652 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 697.7604568214 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= 2.27D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999987 0.000000 -0.000000 0.005099 Ang= 0.58 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) = -2958.54946557 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 0.000042101 -0.000000000 0.000204662 2 6 -0.000593551 -0.000000000 0.000433425 3 6 -0.000021691 -0.000000000 -0.000391053 4 6 0.000684614 0.000000000 0.000186689 5 6 -0.001080169 0.000000000 -0.000758635 6 6 0.001074905 -0.000000000 0.000681919 7 6 -0.009024771 0.000000000 0.005500446 8 6 -0.001424270 0.000000000 0.000932512 9 1 0.000492731 -0.000000000 0.000005848 10 35 0.009791977 -0.000000000 -0.005749756 11 1 -0.001188834 -0.000000000 -0.000680176 12 1 0.000101240 -0.000000000 -0.000045388 13 1 0.000040731 0.000000000 0.000028047 14 8 0.001101030 -0.000000000 -0.000479495 15 1 -0.000031369 -0.000000000 0.000033113 16 1 0.000017663 -0.000019569 0.000048922 17 1 0.000017663 0.000019569 0.000048922 ------------------------------------------------------------------- Cartesian Forces: Max 0.009791977 RMS 0.002221682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006332147 RMS 0.000934225 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 8 7 9 10 DE= -6.81D-04 DEPred=-5.12D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.79D-02 DXNew= 1.1111D+00 1.4381D-01 Trust test= 1.33D+00 RLast= 4.79D-02 DXMaxT set to 6.61D-01 ITU= 1 1 -1 1 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01055 0.01324 Eigenvalues --- 0.01443 0.01456 0.01594 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.07001 0.07180 0.11086 Eigenvalues --- 0.12157 0.15898 0.15995 0.16000 0.16000 Eigenvalues --- 0.16001 0.16008 0.16213 0.21360 0.23223 Eigenvalues --- 0.24933 0.24995 0.25102 0.26550 0.28228 Eigenvalues --- 0.28522 0.32118 0.34812 0.34813 0.34813 Eigenvalues --- 0.34814 0.34816 0.34859 0.38156 0.40194 Eigenvalues --- 0.40963 0.41914 0.42090 0.46393 0.85220 RFO step: Lambda=-2.97481750D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.29997. Iteration 1 RMS(Cart)= 0.00306809 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 2.58D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86288 -0.00034 -0.00090 0.00049 -0.00042 2.86246 R2 2.05529 0.00002 -0.00001 0.00002 0.00001 2.05530 R3 2.06577 -0.00002 -0.00001 0.00002 0.00001 2.06578 R4 2.06577 -0.00002 -0.00001 0.00002 0.00001 2.06578 R5 2.84157 -0.00062 -0.00159 0.00096 -0.00062 2.84095 R6 2.29647 -0.00119 -0.00447 0.00111 -0.00336 2.29311 R7 2.64156 -0.00020 -0.00150 0.00230 0.00079 2.64235 R8 2.64324 -0.00064 -0.00138 -0.00097 -0.00235 2.64090 R9 2.62190 -0.00081 -0.00189 -0.00084 -0.00273 2.61916 R10 2.04454 -0.00002 -0.00007 -0.00010 -0.00017 2.04437 R11 2.63122 0.00006 -0.00041 0.00316 0.00275 2.63396 R12 2.04709 -0.00005 0.00007 0.00042 0.00049 2.04758 R13 2.62538 -0.00242 -0.00624 0.00106 -0.00519 2.62019 R14 5.36747 0.00268 -0.00195 0.02387 0.02192 5.38939 R15 2.04832 -0.00137 -0.00755 0.00256 -0.00498 2.04334 R16 2.62263 -0.00182 -0.00453 0.00197 -0.00257 2.62006 R17 3.56623 0.00633 0.00490 0.02630 0.03120 3.59743 R18 2.04204 0.00001 0.00007 0.00031 0.00038 2.04242 R19 5.36939 0.00253 -0.00050 0.02247 0.02197 5.39136 A1 1.89700 -0.00003 0.00015 -0.00050 -0.00035 1.89665 A2 1.93674 -0.00005 -0.00021 0.00052 0.00031 1.93705 A3 1.93674 -0.00005 -0.00021 0.00052 0.00031 1.93705 A4 1.90899 0.00005 0.00024 0.00012 0.00036 1.90935 A5 1.90899 0.00005 0.00024 0.00012 0.00036 1.90935 A6 1.87514 0.00003 -0.00020 -0.00078 -0.00098 1.87416 A7 2.07831 0.00000 0.00085 -0.00119 -0.00033 2.07798 A8 2.10586 0.00017 0.00005 0.00127 0.00132 2.10718 A9 2.09902 -0.00018 -0.00091 -0.00008 -0.00099 2.09803 A10 2.06884 0.00002 0.00042 0.00089 0.00131 2.07015 A11 2.12857 0.00016 -0.00024 0.00089 0.00065 2.12922 A12 2.08578 -0.00018 -0.00018 -0.00178 -0.00196 2.08382 A13 2.09783 -0.00004 -0.00204 0.00124 -0.00081 2.09703 A14 2.06750 0.00007 0.00092 -0.00051 0.00041 2.06791 A15 2.11786 -0.00002 0.00112 -0.00073 0.00039 2.11825 A16 2.10138 0.00007 0.00162 0.00165 0.00326 2.10464 A17 2.09664 0.00007 -0.00005 0.00092 0.00087 2.09751 A18 2.08517 -0.00014 -0.00157 -0.00257 -0.00413 2.08103 A19 2.08150 -0.00099 -0.00140 -0.00397 -0.00537 2.07613 A20 2.69865 0.00020 0.00017 -0.00168 -0.00151 2.69713 A21 2.10478 0.00025 0.00103 0.00250 0.00353 2.10831 A22 2.09690 0.00074 0.00036 0.00147 0.00184 2.09874 A23 1.47975 -0.00045 -0.00120 -0.00081 -0.00202 1.47774 A24 2.11177 0.00184 0.00165 0.00247 0.00413 2.11590 A25 2.08811 -0.00070 0.00035 0.00039 0.00074 2.08885 A26 2.10634 0.00034 0.00041 0.00259 0.00300 2.10935 A27 2.70391 0.00068 0.00171 0.00343 0.00514 2.70905 A28 2.08873 0.00036 -0.00076 -0.00298 -0.00374 2.08498 A29 1.47293 -0.00102 -0.00212 -0.00602 -0.00814 1.46479 A30 0.87882 -0.00073 -0.00127 -0.00286 -0.00412 0.87470 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 -1.04174 0.00001 0.00026 0.00015 0.00041 -1.04132 D4 2.09986 0.00001 0.00026 0.00015 0.00041 2.10027 D5 1.04174 -0.00001 -0.00026 -0.00015 -0.00041 1.04132 D6 -2.09986 -0.00001 -0.00026 -0.00015 -0.00041 -2.10027 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D37 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D38 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006332 0.000450 NO RMS Force 0.000934 0.000300 NO Maximum Displacement 0.015999 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-1.897521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027936 -0.000000 0.096497 2 6 0 0.030494 -0.000000 1.611245 3 6 0 1.345845 -0.000000 2.339230 4 6 0 1.337262 -0.000000 3.737476 5 6 0 2.531452 -0.000000 4.440975 6 6 0 3.751582 0.000000 3.767139 7 6 0 3.752624 0.000000 2.380594 8 6 0 2.567628 -0.000000 1.660806 9 1 0 2.601850 0.000000 0.580544 10 35 0 5.412736 0.000000 1.448918 11 1 0 4.685237 0.000000 4.312552 12 1 0 2.525327 -0.000000 5.524491 13 1 0 0.383224 -0.000000 4.247547 14 8 0 -1.011503 -0.000000 2.233125 15 1 0 -1.003035 -0.000000 -0.249929 16 1 0 0.542789 0.880908 -0.295854 17 1 0 0.542789 -0.880908 -0.295854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514750 0.000000 3 C 2.601295 1.503366 0.000000 4 C 3.869245 2.495696 1.398272 0.000000 5 C 5.014188 3.776528 2.413088 1.386002 0.000000 6 C 5.228686 4.300509 2.797588 2.414503 1.393834 7 C 4.369257 3.800810 2.407135 2.770398 2.395085 8 C 2.982801 2.537618 1.397503 2.413785 2.780404 9 H 2.619033 2.770237 2.161140 3.400794 3.861073 10 Br 5.552036 5.384689 4.163203 4.674076 4.153818 11 H 6.282163 5.381793 3.878858 3.397006 2.157610 12 H 5.974954 4.640871 3.396625 2.145908 1.083533 13 H 4.166227 2.659794 2.137361 1.081832 2.156919 14 O 2.376050 1.213463 2.359734 2.789223 4.174582 15 H 1.087617 2.128885 3.495852 4.623460 5.873430 16 H 1.093166 2.162284 2.892156 4.204157 5.212325 17 H 1.093166 2.162284 2.892156 4.204157 5.212325 6 7 8 9 10 6 C 0.000000 7 C 1.386545 0.000000 8 C 2.416275 1.386474 0.000000 9 H 3.387665 2.136461 1.080804 0.000000 10 Br 2.851943 1.903678 2.852986 2.941964 0.000000 11 H 1.081289 2.145280 3.393527 4.274153 2.954599 12 H 2.142893 3.374958 3.863916 4.944539 4.994740 13 H 3.402445 3.852061 3.385684 4.285932 5.755720 14 O 5.004016 4.766409 3.624600 3.973328 6.471925 15 H 6.224405 5.434699 4.049759 3.699308 6.636881 16 H 5.251692 4.271115 2.950338 2.404954 5.247534 17 H 5.251692 4.271115 2.950338 2.404954 5.247534 11 12 13 14 15 11 H 0.000000 12 H 2.476693 0.000000 13 H 4.302504 2.493830 0.000000 14 O 6.064393 4.831382 2.450134 0.000000 15 H 7.291959 6.767072 4.706273 2.483068 0.000000 16 H 6.258856 6.211511 4.630761 3.096377 1.779797 17 H 6.258856 6.211511 4.630761 3.096377 1.779797 16 17 16 H 0.000000 17 H 1.761816 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 0.997504 -3.333007 -0.000000 2 6 0 1.945319 -2.151433 -0.000000 3 6 0 1.377153 -0.759565 -0.000000 4 6 0 2.260595 0.324269 0.000000 5 6 0 1.771458 1.621091 0.000000 6 6 0 0.398470 1.861251 0.000000 7 6 0 -0.471761 0.781804 0.000000 8 6 0 -0.000000 -0.521942 -0.000000 9 1 0 -0.704025 -1.341994 -0.000000 10 35 0 -2.349164 1.096996 0.000000 11 1 0 0.013161 2.871560 0.000000 12 1 0 2.455637 2.461294 0.000000 13 1 0 3.323613 0.123388 0.000000 14 8 0 3.146964 -2.320370 -0.000000 15 1 0 1.583394 -4.249328 -0.000000 16 1 0 0.350421 -3.315810 0.880908 17 1 0 0.350421 -3.315810 -0.880908 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9593030 0.4784498 0.3854635 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 696.7442263543 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= 2.27D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999979 0.000000 -0.000000 0.006510 Ang= 0.75 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) = -2958.54972344 A.U. after 11 cycles NFock= 11 Conv=0.57D-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 0.000054346 0.000000000 -0.000001703 2 6 0.001419575 0.000000000 -0.000606423 3 6 -0.000071341 0.000000000 0.000106516 4 6 0.000203528 0.000000000 -0.000465295 5 6 0.000556768 -0.000000000 0.000609618 6 6 -0.001230720 -0.000000000 0.000634966 7 6 -0.003307076 -0.000000000 0.001994843 8 6 -0.000871824 0.000000000 -0.000768336 9 1 0.000071282 0.000000000 0.000116773 10 35 0.004559964 0.000000000 -0.002811667 11 1 0.000109642 -0.000000000 0.000399955 12 1 -0.000147149 -0.000000000 -0.000142946 13 1 0.000009737 -0.000000000 0.000075440 14 8 -0.001265891 0.000000000 0.000711422 15 1 -0.000015687 -0.000000000 -0.000024174 16 1 -0.000037577 0.000021361 0.000085506 17 1 -0.000037577 -0.000021361 0.000085506 ------------------------------------------------------------------- Cartesian Forces: Max 0.004559964 RMS 0.001015482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002565149 RMS 0.000429582 Search for a local minimum. Step number 11 out of a maximum of 97 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 6 8 7 9 10 11 DE= -2.58D-04 DEPred=-1.90D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 1.1111D+00 1.4295D-01 Trust test= 1.36D+00 RLast= 4.77D-02 DXMaxT set to 6.61D-01 ITU= 1 1 1 -1 1 0 1 0 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01056 0.01323 Eigenvalues --- 0.01444 0.01456 0.01593 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06994 0.07179 0.07761 Eigenvalues --- 0.11200 0.15911 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16015 0.16311 0.22101 0.22880 Eigenvalues --- 0.24287 0.24995 0.25070 0.25109 0.28507 Eigenvalues --- 0.28602 0.32632 0.34812 0.34813 0.34813 Eigenvalues --- 0.34815 0.34819 0.34828 0.38171 0.40824 Eigenvalues --- 0.41399 0.41911 0.42507 0.45531 0.86556 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 RFO step: Lambda=-1.33329771D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.76723 -0.76723 Iteration 1 RMS(Cart)= 0.00259390 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000249 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 1.22D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86246 -0.00015 -0.00032 -0.00035 -0.00067 2.86179 R2 2.05530 0.00002 0.00001 0.00008 0.00009 2.05538 R3 2.06578 -0.00003 0.00001 -0.00010 -0.00009 2.06569 R4 2.06578 -0.00003 0.00001 -0.00010 -0.00009 2.06569 R5 2.84095 -0.00022 -0.00048 -0.00039 -0.00087 2.84008 R6 2.29311 0.00145 -0.00258 0.00369 0.00111 2.29422 R7 2.64235 -0.00004 0.00061 -0.00026 0.00035 2.64270 R8 2.64090 0.00003 -0.00180 0.00117 -0.00063 2.64027 R9 2.61916 0.00008 -0.00210 0.00110 -0.00100 2.61816 R10 2.04437 0.00003 -0.00013 0.00020 0.00007 2.04444 R11 2.63396 -0.00041 0.00211 -0.00187 0.00024 2.63421 R12 2.04758 -0.00014 0.00038 -0.00058 -0.00020 2.04738 R13 2.62019 -0.00027 -0.00398 0.00388 -0.00010 2.62009 R14 5.38939 0.00179 0.01682 0.00675 0.02357 5.41296 R15 2.04334 0.00030 -0.00382 0.00413 0.00031 2.04365 R16 2.62006 -0.00024 -0.00197 0.00287 0.00090 2.62095 R17 3.59743 0.00257 0.02394 0.00014 0.02408 3.62151 R18 2.04242 -0.00011 0.00029 -0.00052 -0.00023 2.04219 R19 5.39136 0.00124 0.01686 0.00050 0.01736 5.40872 A1 1.89665 0.00005 -0.00027 0.00062 0.00035 1.89700 A2 1.93705 -0.00010 0.00024 -0.00079 -0.00056 1.93649 A3 1.93705 -0.00010 0.00024 -0.00079 -0.00056 1.93649 A4 1.90935 0.00002 0.00028 -0.00008 0.00019 1.90954 A5 1.90935 0.00002 0.00028 -0.00008 0.00019 1.90954 A6 1.87416 0.00011 -0.00075 0.00114 0.00039 1.87455 A7 2.07798 -0.00005 -0.00025 -0.00004 -0.00030 2.07768 A8 2.10718 -0.00002 0.00101 -0.00061 0.00041 2.10759 A9 2.09803 0.00007 -0.00076 0.00065 -0.00011 2.09792 A10 2.07015 -0.00018 0.00101 -0.00147 -0.00046 2.06969 A11 2.12922 0.00016 0.00050 0.00032 0.00082 2.13004 A12 2.08382 0.00002 -0.00151 0.00115 -0.00036 2.08346 A13 2.09703 0.00035 -0.00062 0.00203 0.00141 2.09844 A14 2.06791 -0.00010 0.00032 -0.00059 -0.00027 2.06764 A15 2.11825 -0.00025 0.00030 -0.00145 -0.00114 2.11710 A16 2.10464 -0.00034 0.00250 -0.00271 -0.00021 2.10444 A17 2.09751 0.00002 0.00067 -0.00055 0.00012 2.09763 A18 2.08103 0.00032 -0.00317 0.00326 0.00009 2.08112 A19 2.07613 -0.00015 -0.00412 0.00258 -0.00153 2.07459 A20 2.69713 0.00021 -0.00116 0.00080 -0.00036 2.69677 A21 2.10831 -0.00022 0.00271 -0.00278 -0.00008 2.10824 A22 2.09874 0.00037 0.00141 0.00020 0.00161 2.10035 A23 1.47774 0.00001 -0.00155 0.00198 0.00044 1.47818 A24 2.11590 0.00079 0.00317 -0.00098 0.00220 2.11810 A25 2.08885 -0.00067 0.00057 -0.00208 -0.00151 2.08735 A26 2.10935 0.00031 0.00230 0.00037 0.00268 2.11203 A27 2.70905 -0.00009 0.00394 -0.00159 0.00234 2.71139 A28 2.08498 0.00037 -0.00287 0.00170 -0.00117 2.08381 A29 1.46479 -0.00021 -0.00625 0.00122 -0.00502 1.45977 A30 0.87470 -0.00015 -0.00316 0.00032 -0.00282 0.87188 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 -1.04132 -0.00000 0.00032 -0.00020 0.00012 -1.04120 D4 2.10027 -0.00000 0.00032 -0.00020 0.00012 2.10039 D5 1.04132 0.00000 -0.00032 0.00020 -0.00012 1.04120 D6 -2.10027 0.00000 -0.00032 0.00020 -0.00012 -2.10039 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 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D35 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D38 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002565 0.000450 NO RMS Force 0.000430 0.000300 NO Maximum Displacement 0.015698 0.001800 NO RMS Displacement 0.002594 0.001200 NO Predicted change in Energy=-6.676726D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027145 -0.000000 0.096950 2 6 0 0.030206 -0.000000 1.611340 3 6 0 1.345612 -0.000000 2.338278 4 6 0 1.337261 -0.000000 3.736710 5 6 0 2.530118 -0.000000 4.441427 6 6 0 3.751058 0.000000 3.768795 7 6 0 3.751411 0.000000 2.382303 8 6 0 2.567236 0.000000 1.660253 9 1 0 2.604557 0.000000 0.580215 10 35 0 5.421042 0.000000 1.441557 11 1 0 4.684244 0.000000 4.315330 12 1 0 2.522776 -0.000000 5.524827 13 1 0 0.383139 -0.000000 4.246701 14 8 0 -1.011835 -0.000000 2.234293 15 1 0 -1.003862 -0.000000 -0.249510 16 1 0 0.542063 0.880996 -0.294984 17 1 0 0.542063 -0.880996 -0.294984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514394 0.000000 3 C 2.600367 1.502908 0.000000 4 C 3.868366 2.495113 1.398457 0.000000 5 C 5.013917 3.776103 2.413772 1.385473 0.000000 6 C 5.229721 4.301088 2.798670 2.414010 1.393962 7 C 4.369553 3.800231 2.406202 2.768129 2.394065 8 C 2.982613 2.537502 1.397169 2.413402 2.781422 9 H 2.622327 2.773176 2.162343 3.401396 3.861930 10 Br 5.558965 5.393510 4.172917 4.684549 4.166133 11 H 6.283574 5.382530 3.880103 3.396630 2.157814 12 H 5.974114 4.639859 3.397030 2.145416 1.083425 13 H 4.164993 2.658888 2.137389 1.081869 2.155791 14 O 2.376492 1.214050 2.359739 2.788460 4.173353 15 H 1.087663 2.128864 3.495236 4.622857 5.873152 16 H 1.093118 2.161533 2.890660 4.202743 5.211728 17 H 1.093118 2.161533 2.890660 4.202743 5.211728 6 7 8 9 10 6 C 0.000000 7 C 1.386492 0.000000 8 C 2.418136 1.386948 0.000000 9 H 3.388437 2.136070 1.080683 0.000000 10 Br 2.864417 1.916422 2.862174 2.945250 0.000000 11 H 1.081451 2.146339 3.395755 4.275065 2.966723 12 H 2.142971 3.374167 3.864830 4.945289 5.007299 13 H 3.401657 3.849835 3.385261 4.286935 5.766221 14 O 5.003984 4.765545 3.624814 3.976715 6.481539 15 H 6.225435 5.434985 4.049684 3.702585 6.643726 16 H 5.252439 4.271292 2.949650 2.407491 5.253206 17 H 5.252439 4.271292 2.949650 2.407491 5.253206 11 12 13 14 15 11 H 0.000000 12 H 2.476859 0.000000 13 H 4.301652 2.492319 0.000000 14 O 6.064325 4.829192 2.448620 0.000000 15 H 7.293306 6.766103 4.705283 2.483816 0.000000 16 H 6.260097 6.210442 4.629073 3.096449 1.779917 17 H 6.260097 6.210442 4.629073 3.096449 1.779917 16 17 16 H 0.000000 17 H 1.761992 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 0.979713 -3.339544 0.000000 2 6 0 1.934757 -2.164266 0.000000 3 6 0 1.375164 -0.769423 0.000000 4 6 0 2.265739 0.308797 0.000000 5 6 0 1.787050 1.608947 0.000000 6 6 0 0.415824 1.859688 -0.000000 7 6 0 -0.461005 0.785662 -0.000000 8 6 0 -0.000000 -0.522428 0.000000 9 1 0 -0.711729 -1.335642 -0.000000 10 35 0 -2.349379 1.112337 -0.000000 11 1 0 0.038322 2.873111 -0.000000 12 1 0 2.477676 2.443720 0.000000 13 1 0 3.327411 0.100729 0.000000 14 8 0 3.135963 -2.340395 0.000000 15 1 0 1.559496 -4.259794 0.000000 16 1 0 0.332971 -3.317676 0.880996 17 1 0 0.332971 -3.317676 -0.880996 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9554359 0.4768822 0.3842965 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 695.7244304331 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= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 0.002989 Ang= 0.34 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) = -2958.54979963 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 -0.000032955 -0.000000000 -0.000005513 2 6 0.000594177 -0.000000000 -0.000237784 3 6 -0.000125695 0.000000000 0.000447107 4 6 -0.000229504 0.000000000 -0.000456448 5 6 0.000785305 0.000000000 0.000558967 6 6 -0.000689848 -0.000000000 0.000101340 7 6 -0.000456887 0.000000000 -0.000004198 8 6 0.000229048 -0.000000000 -0.000499601 9 1 -0.000132886 0.000000000 0.000062150 10 35 0.000726394 0.000000000 -0.000403460 11 1 0.000043898 0.000000000 0.000238821 12 1 -0.000131163 0.000000000 -0.000078203 13 1 -0.000011742 0.000000000 0.000003270 14 8 -0.000545260 0.000000000 0.000240388 15 1 0.000019925 0.000000000 -0.000018574 16 1 -0.000021403 0.000024142 0.000025869 17 1 -0.000021403 -0.000024142 0.000025869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000785305 RMS 0.000278905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591645 RMS 0.000127892 Search for a local minimum. Step number 12 out of a maximum of 97 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 6 8 7 9 10 11 12 DE= -7.62D-05 DEPred=-6.68D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.88D-02 DXNew= 1.1111D+00 1.1648D-01 Trust test= 1.14D+00 RLast= 3.88D-02 DXMaxT set to 6.61D-01 ITU= 1 1 1 1 -1 1 0 1 0 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01056 0.01323 Eigenvalues --- 0.01444 0.01456 0.01593 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06901 0.07025 0.07179 Eigenvalues --- 0.11199 0.15917 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.16027 0.16207 0.22401 0.22521 Eigenvalues --- 0.23884 0.24991 0.25036 0.25097 0.28482 Eigenvalues --- 0.28596 0.31616 0.34809 0.34813 0.34813 Eigenvalues --- 0.34814 0.34820 0.34823 0.38148 0.40917 Eigenvalues --- 0.41368 0.42044 0.43796 0.45470 0.83549 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 RFO step: Lambda=-6.63204631D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.38954 -0.56283 0.17329 Iteration 1 RMS(Cart)= 0.00074531 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000043 ClnCor: largest displacement from symmetrization is 1.47D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86179 -0.00003 -0.00019 -0.00004 -0.00023 2.86156 R2 2.05538 -0.00001 0.00003 -0.00008 -0.00005 2.05534 R3 2.06569 -0.00000 -0.00004 0.00004 0.00000 2.06569 R4 2.06569 -0.00000 -0.00004 0.00004 0.00000 2.06569 R5 2.84008 -0.00001 -0.00023 0.00006 -0.00017 2.83992 R6 2.29422 0.00059 0.00101 -0.00026 0.00076 2.29498 R7 2.64270 -0.00017 -0.00000 -0.00057 -0.00057 2.64213 R8 2.64027 0.00027 0.00016 0.00058 0.00074 2.64100 R9 2.61816 0.00035 0.00008 0.00074 0.00083 2.61899 R10 2.04444 0.00001 0.00006 -0.00001 0.00005 2.04448 R11 2.63421 -0.00027 -0.00038 -0.00028 -0.00067 2.63354 R12 2.04738 -0.00008 -0.00016 -0.00010 -0.00026 2.04712 R13 2.62009 0.00025 0.00086 0.00014 0.00100 2.62109 R14 5.41296 0.00037 0.00538 -0.00022 0.00516 5.41813 R15 2.04365 0.00016 0.00098 -0.00045 0.00053 2.04417 R16 2.62095 -0.00010 0.00079 -0.00080 -0.00001 2.62094 R17 3.62151 0.00032 0.00397 0.00032 0.00429 3.62580 R18 2.04219 -0.00007 -0.00015 -0.00008 -0.00023 2.04196 R19 5.40872 0.00021 0.00296 0.00043 0.00339 5.41211 A1 1.89700 0.00004 0.00020 0.00009 0.00029 1.89729 A2 1.93649 -0.00004 -0.00027 -0.00000 -0.00027 1.93621 A3 1.93649 -0.00004 -0.00027 -0.00000 -0.00027 1.93621 A4 1.90954 -0.00001 0.00001 -0.00010 -0.00009 1.90946 A5 1.90954 -0.00001 0.00001 -0.00010 -0.00009 1.90946 A6 1.87455 0.00005 0.00032 0.00010 0.00043 1.87498 A7 2.07768 0.00001 -0.00006 0.00016 0.00011 2.07779 A8 2.10759 -0.00009 -0.00007 -0.00033 -0.00040 2.10719 A9 2.09792 0.00008 0.00013 0.00017 0.00029 2.09821 A10 2.06969 -0.00006 -0.00041 0.00009 -0.00031 2.06937 A11 2.13004 -0.00003 0.00021 -0.00044 -0.00024 2.12981 A12 2.08346 0.00009 0.00020 0.00035 0.00055 2.08401 A13 2.09844 0.00009 0.00069 -0.00025 0.00044 2.09888 A14 2.06764 -0.00005 -0.00018 -0.00010 -0.00028 2.06737 A15 2.11710 -0.00005 -0.00051 0.00035 -0.00016 2.11694 A16 2.10444 -0.00020 -0.00065 -0.00031 -0.00095 2.10348 A17 2.09763 -0.00003 -0.00010 -0.00035 -0.00045 2.09718 A18 2.08112 0.00024 0.00075 0.00066 0.00141 2.08252 A19 2.07459 0.00014 0.00033 0.00044 0.00077 2.07536 A20 2.69677 0.00018 0.00012 0.00069 0.00081 2.69758 A21 2.10824 -0.00023 -0.00064 -0.00078 -0.00142 2.10682 A22 2.10035 0.00009 0.00031 0.00034 0.00065 2.10101 A23 1.47818 0.00005 0.00052 0.00009 0.00061 1.47879 A24 2.11810 0.00008 0.00014 -0.00012 0.00002 2.11812 A25 2.08735 -0.00020 -0.00071 -0.00011 -0.00083 2.08652 A26 2.11203 0.00003 0.00052 -0.00042 0.00011 2.11213 A27 2.71139 -0.00017 0.00002 -0.00032 -0.00029 2.71109 A28 2.08381 0.00017 0.00019 0.00053 0.00072 2.08453 A29 1.45977 0.00013 -0.00054 0.00073 0.00019 1.45996 A30 0.87188 -0.00000 -0.00038 -0.00017 -0.00055 0.87133 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 -1.04120 -0.00001 -0.00002 -0.00006 -0.00009 -1.04129 D4 2.10039 -0.00001 -0.00002 -0.00006 -0.00009 2.10030 D5 1.04120 0.00001 0.00002 0.00006 0.00009 1.04129 D6 -2.10039 0.00001 0.00002 0.00006 0.00009 -2.10030 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D26 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D38 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000592 0.000450 NO RMS Force 0.000128 0.000300 YES Maximum Displacement 0.004018 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-3.258083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026947 -0.000000 0.097274 2 6 0 0.030461 -0.000000 1.611545 3 6 0 1.345931 -0.000000 2.338186 4 6 0 1.337413 -0.000000 3.736318 5 6 0 2.530250 -0.000000 4.441928 6 6 0 3.750618 0.000000 3.768987 7 6 0 3.751490 0.000000 2.381965 8 6 0 2.567605 0.000000 1.659448 9 1 0 2.604572 0.000000 0.579520 10 35 0 5.423169 0.000000 1.440227 11 1 0 4.683483 0.000000 4.316620 12 1 0 2.521811 -0.000000 5.525182 13 1 0 0.383068 -0.000000 4.245941 14 8 0 -1.011988 -0.000000 2.234597 15 1 0 -1.004039 -0.000000 -0.249169 16 1 0 0.541723 0.881134 -0.294536 17 1 0 0.541723 -0.881134 -0.294536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514275 0.000000 3 C 2.600270 1.502820 0.000000 4 C 3.867811 2.494551 1.398158 0.000000 5 C 5.014234 3.776244 2.414196 1.385910 0.000000 6 C 5.229455 4.300479 2.798162 2.413426 1.393609 7 C 4.369443 3.799948 2.405957 2.768038 2.394760 8 C 2.982504 2.537596 1.397559 2.413868 2.782731 9 H 2.622348 2.773287 2.162656 3.401626 3.863123 10 Br 5.560821 5.395428 4.174949 4.686729 4.168835 11 H 6.283805 5.382197 3.879878 3.396018 2.156876 12 H 5.973821 4.639330 3.397004 2.145422 1.083287 13 H 4.163924 2.657890 2.136969 1.081892 2.156108 14 O 2.376454 1.214452 2.360193 2.788342 4.173699 15 H 1.087638 2.128954 3.495249 4.622392 5.873466 16 H 1.093118 2.161233 2.890393 4.202059 5.211979 17 H 1.093118 2.161233 2.890393 4.202059 5.211979 6 7 8 9 10 6 C 0.000000 7 C 1.387022 0.000000 8 C 2.418610 1.386944 0.000000 9 H 3.389118 2.136405 1.080560 0.000000 10 Br 2.867150 1.918692 2.863966 2.947084 0.000000 11 H 1.081730 2.147441 3.396690 4.276422 2.969978 12 H 2.143406 3.375193 3.866005 4.946355 5.010463 13 H 3.401158 3.849763 3.385579 4.286925 5.768418 14 O 5.003675 4.765757 3.625504 3.977283 6.484001 15 H 6.225138 5.434880 4.049625 3.702540 6.645529 16 H 5.252201 4.271142 2.949347 2.407429 5.254932 17 H 5.252201 4.271142 2.949347 2.407429 5.254932 11 12 13 14 15 11 H 0.000000 12 H 2.476581 0.000000 13 H 4.300996 2.492123 0.000000 14 O 6.064092 4.828632 2.447792 0.000000 15 H 7.293445 6.765704 4.704262 2.483779 0.000000 16 H 6.260458 6.210174 4.627905 3.096276 1.779842 17 H 6.260458 6.210174 4.627905 3.096276 1.779842 16 17 16 H 0.000000 17 H 1.762268 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 0.980403 -3.339703 0.000000 2 6 0 1.935213 -2.164388 0.000000 3 6 0 1.375613 -0.769642 0.000000 4 6 0 2.266305 0.308093 0.000000 5 6 0 1.788409 1.609001 0.000000 6 6 0 0.417473 1.859364 0.000000 7 6 0 -0.460271 0.785401 -0.000000 8 6 0 0.000000 -0.522943 0.000000 9 1 0 -0.711519 -1.336179 -0.000000 10 35 0 -2.350804 1.112912 -0.000000 11 1 0 0.041079 2.873499 -0.000000 12 1 0 2.479930 2.442853 0.000000 13 1 0 3.327883 0.099425 0.000000 14 8 0 3.136770 -2.340896 0.000000 15 1 0 1.560031 -4.260023 0.000000 16 1 0 0.333854 -3.317722 0.881134 17 1 0 0.333854 -3.317722 -0.881134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547856 0.4765083 0.3840288 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 695.4962608649 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= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000021 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) = -2958.54980374 A.U. after 10 cycles NFock= 10 Conv=0.51D-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 0.000004428 -0.000000000 -0.000008962 2 6 0.000024213 0.000000000 -0.000021455 3 6 -0.000061176 0.000000000 0.000219688 4 6 -0.000081133 0.000000000 -0.000150450 5 6 0.000241829 0.000000000 0.000090721 6 6 -0.000153410 -0.000000000 -0.000010643 7 6 -0.000055861 -0.000000000 -0.000050607 8 6 0.000222521 0.000000000 -0.000121095 9 1 -0.000103951 -0.000000000 0.000001134 10 35 0.000034840 -0.000000000 0.000043478 11 1 -0.000026638 0.000000000 0.000013578 12 1 -0.000025362 -0.000000000 -0.000009795 13 1 -0.000003041 0.000000000 -0.000000384 14 8 -0.000016022 -0.000000000 0.000014337 15 1 0.000001752 -0.000000000 0.000002787 16 1 -0.000001495 0.000001731 -0.000006166 17 1 -0.000001495 -0.000001731 -0.000006166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241829 RMS 0.000071222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113172 RMS 0.000032241 Search for a local minimum. Step number 13 out of a maximum of 97 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 6 8 7 9 10 11 12 13 DE= -4.11D-06 DEPred=-3.26D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-03 DXNew= 1.1111D+00 2.5256D-02 Trust test= 1.26D+00 RLast= 8.42D-03 DXMaxT set to 6.61D-01 ITU= 1 1 1 1 1 -1 1 0 1 0 0 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01057 0.01323 Eigenvalues --- 0.01444 0.01456 0.01593 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.06994 0.07121 0.07179 Eigenvalues --- 0.11274 0.14673 0.15966 0.16000 0.16001 Eigenvalues --- 0.16004 0.16016 0.16160 0.20846 0.22390 Eigenvalues --- 0.23442 0.24979 0.25049 0.25149 0.28472 Eigenvalues --- 0.28621 0.31537 0.34737 0.34813 0.34813 Eigenvalues --- 0.34813 0.34816 0.34824 0.37858 0.39155 Eigenvalues --- 0.41131 0.41506 0.44019 0.45677 0.84277 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 RFO step: Lambda=-4.16465662D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51863 -0.68045 0.21289 -0.05107 Iteration 1 RMS(Cart)= 0.00022153 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.96D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00002 -0.00003 0.00011 0.00008 2.86165 R2 2.05534 -0.00000 -0.00004 0.00003 -0.00001 2.05533 R3 2.06569 0.00000 0.00002 -0.00000 0.00001 2.06570 R4 2.06569 0.00000 0.00002 -0.00000 0.00001 2.06570 R5 2.83992 0.00000 0.00002 -0.00001 0.00001 2.83993 R6 2.29498 0.00002 0.00004 0.00002 0.00006 2.29504 R7 2.64213 -0.00010 -0.00031 -0.00008 -0.00039 2.64174 R8 2.64100 0.00010 0.00036 0.00005 0.00042 2.64142 R9 2.61899 0.00009 0.00045 -0.00010 0.00035 2.61934 R10 2.04448 0.00000 0.00000 0.00001 0.00001 2.04449 R11 2.63354 -0.00011 -0.00024 -0.00020 -0.00045 2.63309 R12 2.04712 -0.00001 -0.00008 0.00003 -0.00005 2.04706 R13 2.62109 0.00005 0.00027 -0.00005 0.00022 2.62131 R14 5.41813 -0.00001 -0.00002 -0.00020 -0.00021 5.41791 R15 2.04417 -0.00002 -0.00003 0.00001 -0.00002 2.04415 R16 2.62094 -0.00007 -0.00028 0.00003 -0.00025 2.62070 R17 3.62580 0.00000 -0.00008 0.00006 -0.00002 3.62578 R18 2.04196 -0.00000 -0.00006 0.00004 -0.00003 2.04193 R19 5.41211 0.00002 0.00007 0.00024 0.00031 5.41243 A1 1.89729 -0.00001 0.00008 -0.00017 -0.00009 1.89720 A2 1.93621 0.00001 -0.00004 0.00012 0.00008 1.93629 A3 1.93621 0.00001 -0.00004 0.00012 0.00008 1.93629 A4 1.90946 -0.00000 -0.00006 0.00001 -0.00005 1.90941 A5 1.90946 -0.00000 -0.00006 0.00001 -0.00005 1.90941 A6 1.87498 -0.00000 0.00011 -0.00008 0.00002 1.87500 A7 2.07779 0.00001 0.00009 0.00001 0.00010 2.07788 A8 2.10719 -0.00000 -0.00021 0.00018 -0.00003 2.10716 A9 2.09821 -0.00001 0.00012 -0.00019 -0.00007 2.09814 A10 2.06937 0.00000 -0.00002 0.00003 0.00001 2.06938 A11 2.12981 -0.00004 -0.00022 -0.00004 -0.00026 2.12954 A12 2.08401 0.00003 0.00024 0.00001 0.00026 2.08426 A13 2.09888 -0.00000 -0.00004 0.00002 -0.00002 2.09886 A14 2.06737 0.00000 -0.00008 0.00007 -0.00001 2.06736 A15 2.11694 0.00000 0.00012 -0.00009 0.00003 2.11697 A16 2.10348 -0.00003 -0.00029 0.00002 -0.00027 2.10321 A17 2.09718 -0.00001 -0.00021 0.00007 -0.00014 2.09704 A18 2.08252 0.00004 0.00050 -0.00009 0.00041 2.08294 A19 2.07536 0.00006 0.00037 0.00002 0.00039 2.07575 A20 2.69758 0.00007 0.00040 0.00011 0.00051 2.69809 A21 2.10682 -0.00006 -0.00054 0.00005 -0.00049 2.10633 A22 2.10101 0.00000 0.00017 -0.00007 0.00010 2.10110 A23 1.47879 -0.00001 0.00014 -0.00017 -0.00003 1.47876 A24 2.11812 -0.00001 -0.00013 0.00003 -0.00010 2.11802 A25 2.08652 -0.00004 -0.00015 -0.00011 -0.00025 2.08627 A26 2.11213 -0.00004 -0.00023 -0.00025 -0.00047 2.11166 A27 2.71109 -0.00006 -0.00027 -0.00017 -0.00044 2.71065 A28 2.08453 0.00008 0.00037 0.00035 0.00072 2.08526 A29 1.45996 0.00010 0.00049 0.00042 0.00091 1.46087 A30 0.87133 -0.00001 -0.00004 0.00000 -0.00004 0.87129 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 -1.04129 -0.00000 -0.00004 -0.00002 -0.00007 -1.04136 D4 2.10030 -0.00000 -0.00004 -0.00002 -0.00007 2.10023 D5 1.04129 0.00000 0.00004 0.00002 0.00007 1.04136 D6 -2.10030 0.00000 0.00004 0.00002 0.00007 -2.10023 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 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D23 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D27 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D34 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D35 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D36 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D37 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001120 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-1.814606D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0876 -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) 1.5028 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3982 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.3976 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3859 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3936 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.387 -DE/DX = 0.0001 ! ! R14 R(6,10) 2.8671 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3869 -DE/DX = -0.0001 ! ! R17 R(7,10) 1.9187 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0806 -DE/DX = 0.0 ! ! R19 R(8,10) 2.864 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.7069 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9369 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9369 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4039 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4039 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4282 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0484 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.733 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.2186 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.5664 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.0288 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4047 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.257 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4514 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2916 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5205 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.1596 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.3198 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9095 -DE/DX = 0.0001 ! ! A20 A(5,6,10) 154.56 -DE/DX = 0.0001 ! ! A21 A(5,6,11) 120.7117 -DE/DX = -0.0001 ! ! A22 A(7,6,11) 120.3788 -DE/DX = 0.0 ! ! A23 A(10,6,11) 84.7283 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.3594 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.5489 -DE/DX = 0.0 ! ! A26 A(3,8,9) 121.0162 -DE/DX = 0.0 ! ! A27 A(3,8,10) 155.3343 -DE/DX = -0.0001 ! ! A28 A(7,8,9) 119.4349 -DE/DX = 0.0001 ! ! A29 A(9,8,10) 83.6495 -DE/DX = 0.0001 ! ! A30 A(6,10,8) 49.9235 -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) -59.6617 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3383 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6617 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3383 -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(2,3,8,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(12,5,6,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(5,6,10,8) 0.0 -DE/DX = 0.0 ! ! D34 D(11,6,10,8) 180.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D37 D(3,8,10,6) 0.0 -DE/DX = 0.0 ! ! D38 D(9,8,10,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026947 0.000000 0.097274 2 6 0 0.030461 -0.000000 1.611545 3 6 0 1.345931 -0.000000 2.338186 4 6 0 1.337413 -0.000000 3.736318 5 6 0 2.530250 -0.000000 4.441928 6 6 0 3.750618 0.000000 3.768987 7 6 0 3.751490 0.000000 2.381965 8 6 0 2.567605 0.000000 1.659448 9 1 0 2.604572 0.000000 0.579520 10 35 0 5.423169 0.000000 1.440227 11 1 0 4.683483 0.000000 4.316620 12 1 0 2.521811 -0.000000 5.525182 13 1 0 0.383068 -0.000000 4.245941 14 8 0 -1.011988 -0.000000 2.234597 15 1 0 -1.004039 0.000000 -0.249169 16 1 0 0.541723 0.881134 -0.294536 17 1 0 0.541723 -0.881134 -0.294536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514275 0.000000 3 C 2.600270 1.502820 0.000000 4 C 3.867811 2.494551 1.398158 0.000000 5 C 5.014234 3.776244 2.414196 1.385910 0.000000 6 C 5.229455 4.300479 2.798162 2.413426 1.393609 7 C 4.369443 3.799948 2.405957 2.768038 2.394760 8 C 2.982504 2.537596 1.397559 2.413868 2.782731 9 H 2.622348 2.773287 2.162656 3.401626 3.863123 10 Br 5.560821 5.395428 4.174949 4.686729 4.168835 11 H 6.283805 5.382197 3.879878 3.396018 2.156876 12 H 5.973821 4.639330 3.397004 2.145422 1.083287 13 H 4.163924 2.657890 2.136969 1.081892 2.156108 14 O 2.376454 1.214452 2.360193 2.788342 4.173699 15 H 1.087638 2.128954 3.495249 4.622392 5.873466 16 H 1.093118 2.161233 2.890393 4.202059 5.211979 17 H 1.093118 2.161233 2.890393 4.202059 5.211979 6 7 8 9 10 6 C 0.000000 7 C 1.387022 0.000000 8 C 2.418610 1.386944 0.000000 9 H 3.389118 2.136405 1.080560 0.000000 10 Br 2.867150 1.918692 2.863966 2.947084 0.000000 11 H 1.081730 2.147441 3.396690 4.276422 2.969978 12 H 2.143406 3.375193 3.866005 4.946355 5.010463 13 H 3.401158 3.849763 3.385579 4.286925 5.768418 14 O 5.003675 4.765757 3.625504 3.977283 6.484001 15 H 6.225138 5.434880 4.049625 3.702540 6.645529 16 H 5.252201 4.271142 2.949347 2.407429 5.254932 17 H 5.252201 4.271142 2.949347 2.407429 5.254932 11 12 13 14 15 11 H 0.000000 12 H 2.476581 0.000000 13 H 4.300996 2.492123 0.000000 14 O 6.064092 4.828632 2.447792 0.000000 15 H 7.293445 6.765704 4.704262 2.483779 0.000000 16 H 6.260458 6.210174 4.627905 3.096276 1.779842 17 H 6.260458 6.210174 4.627905 3.096276 1.779842 16 17 16 H 0.000000 17 H 1.762268 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 0.980403 -3.339703 -0.000000 2 6 0 1.935213 -2.164388 -0.000000 3 6 0 1.375613 -0.769642 -0.000000 4 6 0 2.266305 0.308093 -0.000000 5 6 0 1.788409 1.609001 -0.000000 6 6 0 0.417473 1.859364 -0.000000 7 6 0 -0.460271 0.785401 0.000000 8 6 0 0.000000 -0.522943 0.000000 9 1 0 -0.711519 -1.336179 0.000000 10 35 0 -2.350804 1.112912 0.000000 11 1 0 0.041079 2.873499 -0.000000 12 1 0 2.479930 2.442853 -0.000000 13 1 0 3.327883 0.099425 -0.000000 14 8 0 3.136770 -2.340896 -0.000000 15 1 0 1.560031 -4.260023 -0.000000 16 1 0 0.333854 -3.317722 0.881134 17 1 0 0.333854 -3.317722 -0.881134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547856 0.4765083 0.3840288 ********************************************************************** 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 -- -482.82934 -62.48354 -56.30341 -56.29947 -56.29938 Alpha occ. eigenvalues -- -19.12355 -10.27581 -10.24924 -10.20826 -10.20674 Alpha occ. eigenvalues -- -10.20651 -10.20094 -10.19648 -10.18421 -8.70198 Alpha occ. eigenvalues -- -6.53310 -6.52049 -6.52026 -2.64346 -2.63976 Alpha occ. eigenvalues -- -2.63965 -2.62957 -2.62954 -1.05833 -0.89890 Alpha occ. eigenvalues -- -0.82461 -0.79573 -0.75054 -0.74733 -0.65701 Alpha occ. eigenvalues -- -0.62484 -0.56260 -0.53412 -0.49826 -0.48099 Alpha occ. eigenvalues -- -0.46691 -0.46098 -0.43910 -0.43517 -0.41160 Alpha occ. eigenvalues -- -0.41024 -0.38671 -0.37826 -0.37033 -0.32904 Alpha occ. eigenvalues -- -0.30536 -0.28686 -0.26958 -0.26332 Alpha virt. eigenvalues -- -0.08054 -0.04053 -0.02728 -0.00626 0.00779 Alpha virt. eigenvalues -- 0.00936 0.01904 0.03256 0.03622 0.03729 Alpha virt. eigenvalues -- 0.04623 0.05629 0.06132 0.06339 0.06688 Alpha virt. eigenvalues -- 0.07446 0.08586 0.09258 0.09993 0.10041 Alpha virt. eigenvalues -- 0.10311 0.11663 0.12289 0.13131 0.13319 Alpha virt. eigenvalues -- 0.14462 0.14874 0.14954 0.15537 0.15802 Alpha virt. eigenvalues -- 0.16799 0.16899 0.16948 0.18627 0.19088 Alpha virt. eigenvalues -- 0.19971 0.20147 0.21476 0.21553 0.21796 Alpha virt. eigenvalues -- 0.22309 0.22668 0.23763 0.24189 0.25224 Alpha virt. eigenvalues -- 0.25605 0.26149 0.27027 0.27979 0.29273 Alpha virt. eigenvalues -- 0.29325 0.30116 0.30849 0.32009 0.32662 Alpha virt. eigenvalues -- 0.32879 0.33839 0.35168 0.37309 0.39130 Alpha virt. eigenvalues -- 0.39996 0.40889 0.41491 0.41818 0.43005 Alpha virt. eigenvalues -- 0.44732 0.46348 0.47379 0.49862 0.49874 Alpha virt. eigenvalues -- 0.50179 0.52038 0.52237 0.53023 0.54105 Alpha virt. eigenvalues -- 0.54408 0.55277 0.56046 0.56730 0.58763 Alpha virt. eigenvalues -- 0.59183 0.59970 0.60550 0.61308 0.62084 Alpha virt. eigenvalues -- 0.62783 0.64374 0.65377 0.65580 0.67729 Alpha virt. eigenvalues -- 0.68120 0.68314 0.68796 0.70526 0.72352 Alpha virt. eigenvalues -- 0.73471 0.74585 0.76168 0.77026 0.78155 Alpha virt. eigenvalues -- 0.79379 0.80066 0.80677 0.81359 0.81798 Alpha virt. eigenvalues -- 0.82939 0.84117 0.86724 0.88618 0.88941 Alpha virt. eigenvalues -- 0.90610 0.93581 0.98890 0.99647 1.00326 Alpha virt. eigenvalues -- 1.03113 1.04867 1.05443 1.09279 1.10390 Alpha virt. eigenvalues -- 1.10599 1.12998 1.13811 1.15590 1.16189 Alpha virt. eigenvalues -- 1.17137 1.19354 1.20856 1.22546 1.24260 Alpha virt. eigenvalues -- 1.26426 1.28815 1.29142 1.29388 1.31125 Alpha virt. eigenvalues -- 1.31742 1.31772 1.33140 1.34743 1.39645 Alpha virt. eigenvalues -- 1.43756 1.45630 1.48028 1.50436 1.52752 Alpha virt. eigenvalues -- 1.53882 1.57386 1.59825 1.63308 1.65834 Alpha virt. eigenvalues -- 1.68300 1.69701 1.70071 1.75085 1.77607 Alpha virt. eigenvalues -- 1.79423 1.81446 1.82307 1.84239 1.88243 Alpha virt. eigenvalues -- 1.88722 1.92551 1.94012 1.96169 1.97067 Alpha virt. eigenvalues -- 1.97997 2.01786 2.10182 2.11186 2.13765 Alpha virt. eigenvalues -- 2.18578 2.22137 2.23595 2.24098 2.27212 Alpha virt. eigenvalues -- 2.30975 2.34191 2.36914 2.40205 2.45831 Alpha virt. eigenvalues -- 2.48155 2.54567 2.57278 2.60685 2.62208 Alpha virt. eigenvalues -- 2.63479 2.63735 2.69964 2.72246 2.73761 Alpha virt. eigenvalues -- 2.76028 2.78270 2.79055 2.79761 2.81277 Alpha virt. eigenvalues -- 2.82303 2.85755 2.91804 2.95965 2.99990 Alpha virt. eigenvalues -- 3.04286 3.06552 3.07952 3.08333 3.13024 Alpha virt. eigenvalues -- 3.13371 3.16594 3.18479 3.18847 3.26126 Alpha virt. eigenvalues -- 3.26159 3.27941 3.30548 3.32283 3.33287 Alpha virt. eigenvalues -- 3.34824 3.37230 3.37732 3.39935 3.43030 Alpha virt. eigenvalues -- 3.44951 3.45638 3.47608 3.50421 3.52749 Alpha virt. eigenvalues -- 3.55167 3.55828 3.56894 3.58035 3.59896 Alpha virt. eigenvalues -- 3.60155 3.62092 3.64605 3.65989 3.66853 Alpha virt. eigenvalues -- 3.72403 3.75504 3.76785 3.78034 3.85490 Alpha virt. eigenvalues -- 3.87362 3.89108 3.90529 3.92298 3.96700 Alpha virt. eigenvalues -- 4.01960 4.06929 4.11588 4.15054 4.18649 Alpha virt. eigenvalues -- 4.29151 4.36036 4.46177 4.56032 4.64775 Alpha virt. eigenvalues -- 4.76543 4.88886 5.07098 5.26240 5.38983 Alpha virt. eigenvalues -- 6.04326 6.18550 6.23728 6.24412 6.40303 Alpha virt. eigenvalues -- 6.41892 6.80738 6.86740 6.97558 7.04394 Alpha virt. eigenvalues -- 7.24245 7.28930 7.55588 7.68846 7.86689 Alpha virt. eigenvalues -- 23.62378 23.92403 23.98471 23.99509 24.07043 Alpha virt. eigenvalues -- 24.10146 24.13626 24.17819 48.10858 50.04246 Alpha virt. eigenvalues -- 289.76354 289.89832 290.096211020.94863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.615450 -0.294449 0.163488 -0.072045 -0.002342 -0.029357 2 C -0.294449 6.619653 -1.383510 -0.623572 0.027177 0.210062 3 C 0.163488 -1.383510 7.417614 0.447713 -0.062471 -0.304199 4 C -0.072045 -0.623572 0.447713 6.898936 0.081173 -0.237883 5 C -0.002342 0.027177 -0.062471 0.081173 5.912958 -0.060861 6 C -0.029357 0.210062 -0.304199 -0.237883 -0.060861 6.748826 7 C 0.004354 0.112598 -0.180510 -0.280226 0.315436 0.145958 8 C -0.080593 0.803460 -0.863481 -0.787706 -0.420718 -0.562992 9 H -0.013522 0.013807 -0.084926 0.025354 -0.002523 -0.001051 10 Br 0.003216 -0.008316 0.064984 0.009506 0.055806 0.075259 11 H 0.000219 -0.000293 -0.009442 0.031624 -0.057906 0.464096 12 H 0.000021 0.001721 0.023532 -0.079973 0.434288 -0.060053 13 H 0.004646 0.002246 -0.068303 0.449710 -0.076905 0.029080 14 O -0.010040 0.265776 -0.067494 0.098437 0.041907 -0.009165 15 H 0.433071 -0.040736 -0.007734 -0.000985 0.001993 -0.000537 16 H 0.388633 -0.024688 -0.008528 0.007768 -0.000417 0.001063 17 H 0.388633 -0.024688 -0.008528 0.007768 -0.000417 0.001063 7 8 9 10 11 12 1 C 0.004354 -0.080593 -0.013522 0.003216 0.000219 0.000021 2 C 0.112598 0.803460 0.013807 -0.008316 -0.000293 0.001721 3 C -0.180510 -0.863481 -0.084926 0.064984 -0.009442 0.023532 4 C -0.280226 -0.787706 0.025354 0.009506 0.031624 -0.079973 5 C 0.315436 -0.420718 -0.002523 0.055806 -0.057906 0.434288 6 C 0.145958 -0.562992 -0.001051 0.075259 0.464096 -0.060053 7 C 7.252322 -1.445763 -0.045310 -0.171839 -0.101174 0.019253 8 C -1.445763 9.960294 0.433504 0.095963 0.011387 -0.000917 9 H -0.045310 0.433504 0.552923 -0.004020 0.000012 0.000079 10 Br -0.171839 0.095963 -0.004020 34.940612 -0.005312 -0.000237 11 H -0.101174 0.011387 0.000012 -0.005312 0.551797 -0.005583 12 H 0.019253 -0.000917 0.000079 -0.000237 -0.005583 0.575132 13 H -0.002847 0.002084 -0.000350 -0.000168 -0.000315 -0.005038 14 O 0.020583 -0.172516 0.000106 0.000225 -0.000007 0.000213 15 H -0.001737 -0.003907 0.000049 -0.000078 -0.000000 -0.000001 16 H 0.010360 -0.008697 -0.000877 -0.000072 -0.000000 -0.000000 17 H 0.010360 -0.008697 -0.000877 -0.000072 -0.000000 -0.000000 13 14 15 16 17 1 C 0.004646 -0.010040 0.433071 0.388633 0.388633 2 C 0.002246 0.265776 -0.040736 -0.024688 -0.024688 3 C -0.068303 -0.067494 -0.007734 -0.008528 -0.008528 4 C 0.449710 0.098437 -0.000985 0.007768 0.007768 5 C -0.076905 0.041907 0.001993 -0.000417 -0.000417 6 C 0.029080 -0.009165 -0.000537 0.001063 0.001063 7 C -0.002847 0.020583 -0.001737 0.010360 0.010360 8 C 0.002084 -0.172516 -0.003907 -0.008697 -0.008697 9 H -0.000350 0.000106 0.000049 -0.000877 -0.000877 10 Br -0.000168 0.000225 -0.000078 -0.000072 -0.000072 11 H -0.000315 -0.000007 -0.000000 -0.000000 -0.000000 12 H -0.005038 0.000213 -0.000001 -0.000000 -0.000000 13 H 0.526513 0.008554 -0.000022 0.000001 0.000001 14 O 0.008554 8.268870 0.004395 0.002289 0.002289 15 H -0.000022 0.004395 0.504721 -0.020991 -0.020991 16 H 0.000001 0.002289 -0.020991 0.544340 -0.033503 17 H 0.000001 0.002289 -0.020991 -0.033503 0.544340 Mulliken charges: 1 1 C -0.499382 2 C 0.343753 3 C 0.931796 4 C 0.024399 5 C -0.186177 6 C -0.409309 7 C 0.338182 8 C -0.950705 9 H 0.127621 10 Br -0.055457 11 H 0.120896 12 H 0.097563 13 H 0.131113 14 O -0.454423 15 H 0.153489 16 H 0.143321 17 H 0.143321 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059251 2 C 0.343753 3 C 0.931796 4 C 0.155512 5 C -0.088614 6 C -0.288414 7 C 0.338182 8 C -0.823084 10 Br -0.055457 14 O -0.454423 Electronic spatial extent (au): = 2556.9561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1836 Y= 0.6793 Z= 0.0000 Tot= 1.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4942 YY= -65.7178 ZZ= -73.1906 XY= 10.3669 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0267 YY= 7.7497 ZZ= 0.2770 XY= 10.3669 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.6097 YYY= 29.8098 ZZZ= 0.0000 XYY= -33.1985 XXY= 47.3621 XXZ= -0.0000 XZZ= -23.1648 YZZ= 4.1675 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1675.4743 YYYY= -1291.1091 ZZZZ= -90.8606 XXXY= 473.2509 XXXZ= -0.0000 YYYX= 386.8765 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -563.7544 XXZZ= -288.0813 YYZZ= -245.8038 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 111.4084 N-N= 6.954962608649D+02 E-N=-8.438578195191D+03 KE= 2.954147013785D+03 Symmetry A' KE= 2.565550861230D+03 Symmetry A" KE= 3.885961525551D+02 B after Tr= -0.344989 -0.000000 0.025614 Rot= 0.999911 0.000000 0.013337 -0.000000 Ang= 1.53 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 Br,7,B9,8,A8,3,D7,0 H,6,B10,5,A9,4,D8,0 H,5,B11,6,A10,7,D9,0 H,4,B12,5,A11,6,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=1.5142746 B2=1.50282028 B3=1.39815754 B4=1.38591008 B5=1.39360934 B6=1.38702196 B7=1.39755945 B8=1.08056042 B9=1.9186924 B10=1.08173028 B11=1.08328685 B12=1.08189247 B13=1.21445217 B14=1.08763788 B15=1.09311774 B16=1.09311774 A1=119.04840805 A2=118.56641347 A3=120.25695615 A4=120.52053339 A5=118.90948683 A6=119.40473886 A7=121.01622158 A8=119.20990334 A9=120.71174035 A10=119.3198382 A11=121.29163465 A12=120.73302615 A13=108.70689074 A14=110.93690462 A15=110.93690462 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=-59.66168959 D14=59.66168959 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\13-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C8H7OBr 3'-bromoacetopheno ne\\0,1\C,0.0269471681,0.,0.097274268\C,0.0304608965,0.,1.6115447927\C ,1.3459307409,0.,2.3381863047\C,1.3374132365,0.,3.7363178977\C,2.53025 03852,0.,4.4419284697\C,3.7506177073,0.,3.7689867285\C,3.7514897193,0. ,2.381965047\C,2.5676045943,0.,1.6594482037\H,2.6045716349,0.,0.579520 3081\Br,5.4231686378,0.,1.4402272275\H,4.6834834842,0.,4.3166196652\H, 2.5218109334,0.,5.525182443\H,0.3830678472,0.,4.2459414839\O,-1.011988 0676,0.,2.2345971459\H,-1.0040393263,0.,-0.2491690905\H,0.541723174,0. 8811339773,-0.2945355874\H,0.541723174,-0.8811339773,-0.2945355874\\Ve rsion=ES64L-G16RevC.01\State=1-A'\HF=-2958.5498037\RMSD=5.145e-09\RMSF =7.122e-05\Dipole=0.5297472,0.,-0.0874161\Quadrupole=-8.8290072,0.2059 326,8.6230746,0.,4.2020498,0.\PG=CS [SG(C8H5Br1O1),X(H2)]\\@ The archive entry for this job was punched. IF I AM NOT FOR MYSELF, WHO WILL BE? BUT IF I AM ONLY FOR MYSELF, WHAT AM I? THOUGH A SEEKER SINCE MY BIRTH, HERE IS ALL I'VE LEARNED ON EARTH, THIS IS THE GIST OF WHAT I KNOW: GIVE ADVICE AND BUY A FOE. PRESSED FOR RULES AND VERITIES, ALL I RECOLLECT ARE THESE: FEED A COLD TO STARVE A FEVER, ARGUE WITH NO TRUE-BELIEVER. THINK-TOO-LONG IS NEVER-ACT, SCRATCH A MYTH AND FIND A FACT. STITCH IN TIME SAVES TWENTY STITCHES, GIVE THE RICH TO PLEASE THEM, RICHES. GIVE TO LOVE YOU HEARTH AND HALL, BUT DO NOT GIVE ADVICE AT ALL. -- HILLEL Job cpu time: 0 days 1 hours 13 minutes 47.6 seconds. Elapsed time: 0 days 1 hours 14 minutes 0.1 seconds. File lengths (MBytes): RWF= 74 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 10:49:27 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.chk" ---------------------------- C8H7OBr 3'-bromoacetophenone ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0269471681,0.,0.097274268 C,0,0.0304608965,0.,1.6115447927 C,0,1.3459307409,0.,2.3381863047 C,0,1.3374132365,0.,3.7363178977 C,0,2.5302503852,0.,4.4419284697 C,0,3.7506177073,0.,3.7689867285 C,0,3.7514897193,0.,2.381965047 C,0,2.5676045943,0.,1.6594482037 H,0,2.6045716349,0.,0.5795203081 Br,0,5.4231686378,0.,1.4402272275 H,0,4.6834834842,0.,4.3166196652 H,0,2.5218109334,0.,5.525182443 H,0,0.3830678472,0.,4.2459414839 O,0,-1.0119880676,0.,2.2345971459 H,0,-1.0040393263,0.,-0.2491690905 H,0,0.541723174,0.8811339773,-0.2945355874 H,0,0.541723174,-0.8811339773,-0.2945355874 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 calculate D2E/DX2 analytically ! ! R2 R(1,15) 1.0876 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) 1.5028 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.2145 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3982 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.3976 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3859 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3936 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.387 calculate D2E/DX2 analytically ! ! R14 R(6,10) 2.8671 calculate D2E/DX2 analytically ! ! R15 R(6,11) 1.0817 calculate D2E/DX2 analytically ! ! R16 R(7,8) 1.3869 calculate D2E/DX2 analytically ! ! R17 R(7,10) 1.9187 calculate D2E/DX2 analytically ! ! R18 R(8,9) 1.0806 calculate D2E/DX2 analytically ! ! R19 R(8,10) 2.864 calculate D2E/DX2 analytically ! ! A1 A(2,1,15) 108.7069 calculate D2E/DX2 analytically ! ! A2 A(2,1,16) 110.9369 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 110.9369 calculate D2E/DX2 analytically ! ! A4 A(15,1,16) 109.4039 calculate D2E/DX2 analytically ! ! A5 A(15,1,17) 109.4039 calculate D2E/DX2 analytically ! ! A6 A(16,1,17) 107.4282 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 119.0484 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 120.733 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 120.2186 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 118.5664 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 122.0288 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 119.4047 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.257 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 118.4514 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 121.2916 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 120.5205 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 120.1596 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.3198 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.9095 calculate D2E/DX2 analytically ! ! A20 A(5,6,10) 154.56 calculate D2E/DX2 analytically ! ! A21 A(5,6,11) 120.7117 calculate D2E/DX2 analytically ! ! A22 A(7,6,11) 120.3788 calculate D2E/DX2 analytically ! ! A23 A(10,6,11) 84.7283 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 121.3594 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 119.5489 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 121.0162 calculate D2E/DX2 analytically ! ! A27 A(3,8,10) 155.3343 calculate D2E/DX2 analytically ! ! A28 A(7,8,9) 119.4349 calculate D2E/DX2 analytically ! ! A29 A(9,8,10) 83.6495 calculate D2E/DX2 analytically ! ! A30 A(6,10,8) 49.9235 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) -59.6617 calculate D2E/DX2 analytically ! ! D4 D(16,1,2,14) 120.3383 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,3) 59.6617 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,14) -120.3383 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(2,3,8,10) 180.0 calculate D2E/DX2 analytically ! ! D18 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D19 D(4,3,8,9) 180.0 calculate D2E/DX2 analytically ! ! D20 D(4,3,8,10) 0.0 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 180.0 calculate D2E/DX2 analytically ! ! D23 D(13,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D24 D(13,4,5,12) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,6,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,11) 180.0 calculate D2E/DX2 analytically ! ! D28 D(12,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,10) 180.0 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) 0.0 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D32 D(11,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D33 D(5,6,10,8) 0.0 calculate D2E/DX2 analytically ! ! D34 D(11,6,10,8) 180.0 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) 0.0 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) 180.0 calculate D2E/DX2 analytically ! ! D37 D(3,8,10,6) 0.0 calculate D2E/DX2 analytically ! ! D38 D(9,8,10,6) 180.0 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 0.026947 0.000000 0.097274 2 6 0 0.030461 0.000000 1.611545 3 6 0 1.345931 0.000000 2.338186 4 6 0 1.337413 0.000000 3.736318 5 6 0 2.530250 -0.000000 4.441928 6 6 0 3.750618 -0.000000 3.768987 7 6 0 3.751490 -0.000000 2.381965 8 6 0 2.567605 0.000000 1.659448 9 1 0 2.604572 0.000000 0.579520 10 35 0 5.423169 -0.000000 1.440227 11 1 0 4.683483 -0.000000 4.316620 12 1 0 2.521811 -0.000000 5.525182 13 1 0 0.383068 0.000000 4.245941 14 8 0 -1.011988 0.000000 2.234597 15 1 0 -1.004039 0.000000 -0.249169 16 1 0 0.541723 0.881134 -0.294536 17 1 0 0.541723 -0.881134 -0.294536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514275 0.000000 3 C 2.600270 1.502820 0.000000 4 C 3.867811 2.494551 1.398158 0.000000 5 C 5.014234 3.776244 2.414196 1.385910 0.000000 6 C 5.229455 4.300479 2.798162 2.413426 1.393609 7 C 4.369443 3.799948 2.405957 2.768038 2.394760 8 C 2.982504 2.537596 1.397559 2.413868 2.782731 9 H 2.622348 2.773287 2.162656 3.401626 3.863123 10 Br 5.560821 5.395428 4.174949 4.686729 4.168835 11 H 6.283805 5.382197 3.879878 3.396018 2.156876 12 H 5.973821 4.639330 3.397004 2.145422 1.083287 13 H 4.163924 2.657890 2.136969 1.081892 2.156108 14 O 2.376454 1.214452 2.360193 2.788342 4.173699 15 H 1.087638 2.128954 3.495249 4.622392 5.873466 16 H 1.093118 2.161233 2.890393 4.202059 5.211979 17 H 1.093118 2.161233 2.890393 4.202059 5.211979 6 7 8 9 10 6 C 0.000000 7 C 1.387022 0.000000 8 C 2.418610 1.386944 0.000000 9 H 3.389118 2.136405 1.080560 0.000000 10 Br 2.867150 1.918692 2.863966 2.947084 0.000000 11 H 1.081730 2.147441 3.396690 4.276422 2.969978 12 H 2.143406 3.375193 3.866005 4.946355 5.010463 13 H 3.401158 3.849763 3.385579 4.286925 5.768418 14 O 5.003675 4.765757 3.625504 3.977283 6.484001 15 H 6.225138 5.434880 4.049625 3.702540 6.645529 16 H 5.252201 4.271142 2.949347 2.407429 5.254932 17 H 5.252201 4.271142 2.949347 2.407429 5.254932 11 12 13 14 15 11 H 0.000000 12 H 2.476581 0.000000 13 H 4.300996 2.492123 0.000000 14 O 6.064092 4.828632 2.447792 0.000000 15 H 7.293445 6.765704 4.704262 2.483779 0.000000 16 H 6.260458 6.210174 4.627905 3.096276 1.779842 17 H 6.260458 6.210174 4.627905 3.096276 1.779842 16 17 16 H 0.000000 17 H 1.762268 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 0.980403 -3.339703 0.000000 2 6 0 1.935213 -2.164388 0.000000 3 6 0 1.375613 -0.769642 0.000000 4 6 0 2.266305 0.308093 0.000000 5 6 0 1.788409 1.609001 0.000000 6 6 0 0.417473 1.859364 0.000000 7 6 0 -0.460271 0.785401 -0.000000 8 6 0 0.000000 -0.522943 0.000000 9 1 0 -0.711519 -1.336179 -0.000000 10 35 0 -2.350804 1.112912 -0.000000 11 1 0 0.041079 2.873499 -0.000000 12 1 0 2.479930 2.442853 0.000000 13 1 0 3.327883 0.099425 0.000000 14 8 0 3.136770 -2.340896 0.000000 15 1 0 1.560031 -4.260023 0.000000 16 1 0 0.333854 -3.317722 0.881134 17 1 0 0.333854 -3.317722 -0.881134 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9547856 0.4765083 0.3840288 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 695.4962608649 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= 2.28D-06 NBF= 239 99 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 239 99 Initial guess from the checkpoint file: "/scratch/webmo-1704971/261948/Gau-935465.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) = -2958.54980374 A.U. after 1 cycles NFock= 1 Conv=0.27D-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 0.18306772D+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= 1.85D+02 6.25D+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= 4.57D+01 1.21D+00. 51 vectors produced by pass 2 Test12= 2.78D-14 1.96D-09 XBig12= 7.85D-01 1.17D-01. 51 vectors produced by pass 3 Test12= 2.78D-14 1.96D-09 XBig12= 9.78D-03 1.11D-02. 51 vectors produced by pass 4 Test12= 2.78D-14 1.96D-09 XBig12= 4.57D-05 6.95D-04. 49 vectors produced by pass 5 Test12= 2.78D-14 1.96D-09 XBig12= 1.00D-07 3.26D-05. 22 vectors produced by pass 6 Test12= 2.78D-14 1.96D-09 XBig12= 1.59D-10 1.12D-06. 3 vectors produced by pass 7 Test12= 2.78D-14 1.96D-09 XBig12= 2.66D-13 4.83D-08. 1 vectors produced by pass 8 Test12= 2.78D-14 1.96D-09 XBig12= 4.12D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 330 with 51 vectors. Isotropic polarizability for W= 0.000000 119.42 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 -- -482.82934 -62.48354 -56.30341 -56.29947 -56.29938 Alpha occ. eigenvalues -- -19.12355 -10.27581 -10.24924 -10.20826 -10.20674 Alpha occ. eigenvalues -- -10.20651 -10.20094 -10.19648 -10.18421 -8.70198 Alpha occ. eigenvalues -- -6.53310 -6.52049 -6.52026 -2.64346 -2.63976 Alpha occ. eigenvalues -- -2.63965 -2.62957 -2.62954 -1.05833 -0.89890 Alpha occ. eigenvalues -- -0.82461 -0.79573 -0.75054 -0.74733 -0.65701 Alpha occ. eigenvalues -- -0.62484 -0.56260 -0.53412 -0.49826 -0.48099 Alpha occ. eigenvalues -- -0.46691 -0.46098 -0.43910 -0.43517 -0.41160 Alpha occ. eigenvalues -- -0.41024 -0.38671 -0.37826 -0.37033 -0.32904 Alpha occ. eigenvalues -- -0.30536 -0.28686 -0.26958 -0.26332 Alpha virt. eigenvalues -- -0.08054 -0.04053 -0.02728 -0.00626 0.00779 Alpha virt. eigenvalues -- 0.00936 0.01904 0.03256 0.03622 0.03729 Alpha virt. eigenvalues -- 0.04623 0.05629 0.06132 0.06339 0.06688 Alpha virt. eigenvalues -- 0.07446 0.08586 0.09258 0.09993 0.10041 Alpha virt. eigenvalues -- 0.10311 0.11663 0.12289 0.13131 0.13319 Alpha virt. eigenvalues -- 0.14462 0.14874 0.14954 0.15537 0.15802 Alpha virt. eigenvalues -- 0.16799 0.16899 0.16948 0.18627 0.19088 Alpha virt. eigenvalues -- 0.19971 0.20147 0.21476 0.21553 0.21796 Alpha virt. eigenvalues -- 0.22309 0.22668 0.23763 0.24189 0.25224 Alpha virt. eigenvalues -- 0.25605 0.26149 0.27027 0.27979 0.29273 Alpha virt. eigenvalues -- 0.29325 0.30116 0.30849 0.32009 0.32662 Alpha virt. eigenvalues -- 0.32879 0.33839 0.35168 0.37309 0.39130 Alpha virt. eigenvalues -- 0.39996 0.40889 0.41491 0.41818 0.43005 Alpha virt. eigenvalues -- 0.44732 0.46348 0.47379 0.49862 0.49874 Alpha virt. eigenvalues -- 0.50179 0.52038 0.52237 0.53023 0.54105 Alpha virt. eigenvalues -- 0.54408 0.55277 0.56046 0.56730 0.58763 Alpha virt. eigenvalues -- 0.59183 0.59970 0.60550 0.61308 0.62084 Alpha virt. eigenvalues -- 0.62783 0.64374 0.65377 0.65580 0.67729 Alpha virt. eigenvalues -- 0.68120 0.68314 0.68796 0.70526 0.72352 Alpha virt. eigenvalues -- 0.73471 0.74585 0.76168 0.77026 0.78155 Alpha virt. eigenvalues -- 0.79379 0.80066 0.80677 0.81359 0.81798 Alpha virt. eigenvalues -- 0.82939 0.84117 0.86724 0.88618 0.88941 Alpha virt. eigenvalues -- 0.90610 0.93581 0.98890 0.99647 1.00326 Alpha virt. eigenvalues -- 1.03113 1.04867 1.05443 1.09279 1.10390 Alpha virt. eigenvalues -- 1.10599 1.12998 1.13811 1.15590 1.16189 Alpha virt. eigenvalues -- 1.17137 1.19354 1.20856 1.22546 1.24260 Alpha virt. eigenvalues -- 1.26426 1.28815 1.29142 1.29388 1.31125 Alpha virt. eigenvalues -- 1.31742 1.31772 1.33140 1.34743 1.39645 Alpha virt. eigenvalues -- 1.43756 1.45630 1.48028 1.50436 1.52751 Alpha virt. eigenvalues -- 1.53882 1.57386 1.59825 1.63308 1.65834 Alpha virt. eigenvalues -- 1.68300 1.69701 1.70071 1.75085 1.77607 Alpha virt. eigenvalues -- 1.79423 1.81446 1.82307 1.84239 1.88243 Alpha virt. eigenvalues -- 1.88722 1.92551 1.94012 1.96169 1.97067 Alpha virt. eigenvalues -- 1.97997 2.01786 2.10182 2.11186 2.13765 Alpha virt. eigenvalues -- 2.18578 2.22137 2.23595 2.24098 2.27212 Alpha virt. eigenvalues -- 2.30975 2.34191 2.36914 2.40205 2.45831 Alpha virt. eigenvalues -- 2.48155 2.54567 2.57278 2.60685 2.62208 Alpha virt. eigenvalues -- 2.63479 2.63735 2.69964 2.72246 2.73761 Alpha virt. eigenvalues -- 2.76028 2.78270 2.79055 2.79761 2.81277 Alpha virt. eigenvalues -- 2.82303 2.85755 2.91804 2.95965 2.99990 Alpha virt. eigenvalues -- 3.04286 3.06552 3.07952 3.08333 3.13024 Alpha virt. eigenvalues -- 3.13371 3.16594 3.18479 3.18847 3.26126 Alpha virt. eigenvalues -- 3.26159 3.27941 3.30548 3.32283 3.33287 Alpha virt. eigenvalues -- 3.34824 3.37230 3.37732 3.39935 3.43030 Alpha virt. eigenvalues -- 3.44951 3.45638 3.47608 3.50421 3.52749 Alpha virt. eigenvalues -- 3.55167 3.55828 3.56894 3.58035 3.59896 Alpha virt. eigenvalues -- 3.60155 3.62092 3.64605 3.65989 3.66853 Alpha virt. eigenvalues -- 3.72403 3.75504 3.76785 3.78034 3.85490 Alpha virt. eigenvalues -- 3.87362 3.89108 3.90529 3.92298 3.96700 Alpha virt. eigenvalues -- 4.01960 4.06929 4.11588 4.15054 4.18649 Alpha virt. eigenvalues -- 4.29151 4.36036 4.46177 4.56032 4.64775 Alpha virt. eigenvalues -- 4.76543 4.88886 5.07098 5.26240 5.38983 Alpha virt. eigenvalues -- 6.04326 6.18550 6.23728 6.24412 6.40303 Alpha virt. eigenvalues -- 6.41892 6.80738 6.86740 6.97558 7.04394 Alpha virt. eigenvalues -- 7.24245 7.28930 7.55588 7.68846 7.86689 Alpha virt. eigenvalues -- 23.62378 23.92403 23.98471 23.99509 24.07043 Alpha virt. eigenvalues -- 24.10146 24.13626 24.17819 48.10858 50.04246 Alpha virt. eigenvalues -- 289.76354 289.89832 290.096211020.94863 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.615450 -0.294449 0.163487 -0.072045 -0.002342 -0.029357 2 C -0.294449 6.619652 -1.383510 -0.623572 0.027177 0.210062 3 C 0.163487 -1.383510 7.417614 0.447713 -0.062471 -0.304199 4 C -0.072045 -0.623572 0.447713 6.898936 0.081173 -0.237882 5 C -0.002342 0.027177 -0.062471 0.081173 5.912958 -0.060861 6 C -0.029357 0.210062 -0.304199 -0.237882 -0.060861 6.748826 7 C 0.004354 0.112598 -0.180510 -0.280226 0.315436 0.145958 8 C -0.080593 0.803460 -0.863481 -0.787706 -0.420718 -0.562992 9 H -0.013522 0.013807 -0.084926 0.025354 -0.002523 -0.001051 10 Br 0.003216 -0.008316 0.064984 0.009506 0.055806 0.075259 11 H 0.000219 -0.000293 -0.009442 0.031624 -0.057906 0.464096 12 H 0.000021 0.001721 0.023532 -0.079973 0.434288 -0.060053 13 H 0.004646 0.002246 -0.068303 0.449710 -0.076905 0.029080 14 O -0.010040 0.265776 -0.067494 0.098437 0.041907 -0.009165 15 H 0.433071 -0.040736 -0.007734 -0.000985 0.001993 -0.000537 16 H 0.388633 -0.024688 -0.008528 0.007768 -0.000417 0.001063 17 H 0.388633 -0.024688 -0.008528 0.007768 -0.000417 0.001063 7 8 9 10 11 12 1 C 0.004354 -0.080593 -0.013522 0.003216 0.000219 0.000021 2 C 0.112598 0.803460 0.013807 -0.008316 -0.000293 0.001721 3 C -0.180510 -0.863481 -0.084926 0.064984 -0.009442 0.023532 4 C -0.280226 -0.787706 0.025354 0.009506 0.031624 -0.079973 5 C 0.315436 -0.420718 -0.002523 0.055806 -0.057906 0.434288 6 C 0.145958 -0.562992 -0.001051 0.075259 0.464096 -0.060053 7 C 7.252322 -1.445763 -0.045310 -0.171839 -0.101174 0.019253 8 C -1.445763 9.960293 0.433504 0.095963 0.011387 -0.000917 9 H -0.045310 0.433504 0.552923 -0.004020 0.000012 0.000079 10 Br -0.171839 0.095963 -0.004020 34.940612 -0.005312 -0.000237 11 H -0.101174 0.011387 0.000012 -0.005312 0.551797 -0.005583 12 H 0.019253 -0.000917 0.000079 -0.000237 -0.005583 0.575132 13 H -0.002847 0.002084 -0.000350 -0.000168 -0.000315 -0.005038 14 O 0.020583 -0.172516 0.000106 0.000225 -0.000007 0.000213 15 H -0.001737 -0.003907 0.000049 -0.000078 -0.000000 -0.000001 16 H 0.010360 -0.008697 -0.000877 -0.000072 -0.000000 -0.000000 17 H 0.010360 -0.008697 -0.000877 -0.000072 -0.000000 -0.000000 13 14 15 16 17 1 C 0.004646 -0.010040 0.433071 0.388633 0.388633 2 C 0.002246 0.265776 -0.040736 -0.024688 -0.024688 3 C -0.068303 -0.067494 -0.007734 -0.008528 -0.008528 4 C 0.449710 0.098437 -0.000985 0.007768 0.007768 5 C -0.076905 0.041907 0.001993 -0.000417 -0.000417 6 C 0.029080 -0.009165 -0.000537 0.001063 0.001063 7 C -0.002847 0.020583 -0.001737 0.010360 0.010360 8 C 0.002084 -0.172516 -0.003907 -0.008697 -0.008697 9 H -0.000350 0.000106 0.000049 -0.000877 -0.000877 10 Br -0.000168 0.000225 -0.000078 -0.000072 -0.000072 11 H -0.000315 -0.000007 -0.000000 -0.000000 -0.000000 12 H -0.005038 0.000213 -0.000001 -0.000000 -0.000000 13 H 0.526513 0.008554 -0.000022 0.000001 0.000001 14 O 0.008554 8.268870 0.004395 0.002289 0.002289 15 H -0.000022 0.004395 0.504721 -0.020991 -0.020991 16 H 0.000001 0.002289 -0.020991 0.544340 -0.033503 17 H 0.000001 0.002289 -0.020991 -0.033503 0.544340 Mulliken charges: 1 1 C -0.499382 2 C 0.343753 3 C 0.931796 4 C 0.024399 5 C -0.186177 6 C -0.409310 7 C 0.338182 8 C -0.950705 9 H 0.127621 10 Br -0.055457 11 H 0.120896 12 H 0.097563 13 H 0.131113 14 O -0.454423 15 H 0.153489 16 H 0.143321 17 H 0.143321 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059251 2 C 0.343753 3 C 0.931796 4 C 0.155512 5 C -0.088614 6 C -0.288414 7 C 0.338182 8 C -0.823084 10 Br -0.055457 14 O -0.454423 APT charges: 1 1 C -0.121863 2 C 1.007649 3 C -0.239142 4 C -0.044314 5 C -0.019729 6 C -0.111158 7 C 0.335363 8 C -0.115630 9 H 0.074310 10 Br -0.248817 11 H 0.067265 12 H 0.030433 13 H 0.088017 14 O -0.764703 15 H 0.021808 16 H 0.020256 17 H 0.020256 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059543 2 C 1.007649 3 C -0.239142 4 C 0.043703 5 C 0.010704 6 C -0.043893 7 C 0.335363 8 C -0.041320 10 Br -0.248817 14 O -0.764703 Electronic spatial extent (au): = 2556.9561 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1836 Y= 0.6793 Z= 0.0000 Tot= 1.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -81.4942 YY= -65.7179 ZZ= -73.1906 XY= 10.3669 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.0267 YY= 7.7497 ZZ= 0.2770 XY= 10.3669 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -105.6097 YYY= 29.8098 ZZZ= 0.0000 XYY= -33.1985 XXY= 47.3621 XXZ= 0.0000 XZZ= -23.1648 YZZ= 4.1675 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1675.4743 YYYY= -1291.1092 ZZZZ= -90.8606 XXXY= 473.2509 XXXZ= 0.0000 YYYX= 386.8765 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -563.7544 XXZZ= -288.0813 YYZZ= -245.8038 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 111.4084 N-N= 6.954962608649D+02 E-N=-8.438578195008D+03 KE= 2.954147014266D+03 Symmetry A' KE= 2.565550861536D+03 Symmetry A" KE= 3.885961527297D+02 Exact polarizability: 150.468 -16.492 138.003 0.000 -0.000 69.776 Approx polarizability: 241.862 -18.569 207.889 -0.000 0.000 112.771 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 --- -5.2687 -3.9150 -2.4641 -0.0092 0.0101 0.0110 Low frequencies --- 45.6256 133.3400 135.0467 Diagonal vibrational polarizability: 6.6826556 13.4239599 85.3043055 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 -- 45.6251 133.3400 135.0467 Red. masses -- 5.1142 6.0438 3.8646 Frc consts -- 0.0063 0.0633 0.0415 IR Inten -- 6.2964 2.6580 0.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.33 0.31 -0.21 -0.00 -0.00 0.00 -0.13 2 6 -0.00 0.00 0.05 0.11 -0.06 0.00 -0.00 0.00 0.02 3 6 0.00 0.00 -0.02 -0.06 -0.11 0.00 0.00 0.00 0.22 4 6 0.00 0.00 -0.08 -0.07 -0.10 0.00 0.00 0.00 0.04 5 6 0.00 0.00 -0.14 -0.07 -0.11 -0.00 0.00 0.00 -0.09 6 6 0.00 0.00 -0.12 -0.06 -0.12 -0.00 0.00 0.00 -0.07 7 6 0.00 0.00 -0.04 -0.07 -0.12 0.00 0.00 0.00 0.15 8 6 0.00 0.00 -0.01 -0.08 -0.13 0.00 0.00 0.00 0.35 9 1 0.00 0.00 0.03 -0.07 -0.14 0.00 0.00 0.00 0.49 10 35 0.00 -0.00 0.05 -0.04 0.14 -0.00 0.00 -0.00 -0.04 11 1 0.00 0.00 -0.15 -0.07 -0.13 -0.00 0.00 0.00 -0.25 12 1 0.00 0.00 -0.21 -0.07 -0.11 -0.00 0.00 0.00 -0.27 13 1 0.00 0.00 -0.08 -0.08 -0.11 -0.00 0.00 0.00 -0.07 14 8 -0.00 -0.00 0.39 0.14 0.12 -0.00 -0.00 -0.00 -0.12 15 1 -0.00 0.00 -0.36 0.46 -0.12 -0.00 -0.00 0.00 -0.47 16 1 -0.17 -0.14 -0.45 0.30 -0.31 -0.00 0.15 -0.23 -0.02 17 1 0.17 0.14 -0.45 0.30 -0.31 0.00 -0.15 0.23 -0.02 4 5 6 A" A" A' Frequencies -- 155.9108 184.4258 279.5579 Red. masses -- 1.0816 4.4783 6.5961 Frc consts -- 0.0155 0.0897 0.3037 IR Inten -- 0.0373 0.3937 3.9033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 0.00 -0.03 0.08 -0.17 -0.00 2 6 0.00 -0.00 0.01 -0.00 0.00 0.02 -0.18 0.05 -0.00 3 6 -0.00 -0.00 0.04 0.00 0.00 0.13 -0.24 -0.01 -0.00 4 6 -0.00 -0.00 0.02 0.00 0.00 0.32 -0.13 -0.10 0.00 5 6 -0.00 -0.00 -0.01 0.00 0.00 0.03 0.06 -0.04 0.00 6 6 -0.00 -0.00 -0.02 0.00 0.00 -0.31 0.08 0.11 -0.00 7 6 -0.00 -0.00 0.01 0.00 0.00 -0.24 0.02 0.16 -0.00 8 6 -0.00 -0.00 0.04 0.00 0.00 -0.11 -0.18 0.11 0.00 9 1 -0.00 -0.00 0.05 0.00 0.00 -0.15 -0.28 0.20 0.00 10 35 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.10 -0.07 0.00 11 1 -0.00 -0.00 -0.04 0.00 0.00 -0.52 0.16 0.14 -0.00 12 1 -0.00 -0.00 -0.03 0.00 0.00 0.08 0.17 -0.14 0.00 13 1 -0.00 -0.00 0.01 0.00 0.00 0.60 -0.17 -0.25 0.00 14 8 0.00 0.00 -0.04 -0.00 -0.00 -0.09 -0.15 0.30 0.00 15 1 0.00 -0.00 0.51 -0.00 0.00 -0.16 0.31 -0.02 -0.00 16 1 -0.43 0.25 -0.34 0.05 -0.09 0.01 0.07 -0.32 -0.00 17 1 0.43 -0.25 -0.34 -0.05 0.09 0.01 0.07 -0.32 0.00 7 8 9 A' A' A" Frequencies -- 302.1788 366.5684 428.3738 Red. masses -- 7.3151 4.4515 3.0541 Frc consts -- 0.3936 0.3524 0.3302 IR Inten -- 3.0891 0.6725 0.5640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.12 0.00 -0.10 0.26 0.00 -0.00 0.00 0.01 2 6 -0.02 0.06 0.00 0.03 0.11 0.00 -0.00 0.00 -0.13 3 6 -0.05 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 -0.18 4 6 -0.17 0.10 -0.00 0.06 -0.16 -0.00 0.00 -0.00 -0.08 5 6 -0.27 0.07 -0.00 0.12 -0.17 -0.00 0.00 -0.00 0.24 6 6 -0.27 -0.12 0.00 0.11 -0.17 0.00 0.00 -0.00 -0.16 7 6 -0.09 -0.23 0.00 0.00 -0.09 -0.00 -0.00 -0.00 -0.07 8 6 -0.07 -0.19 -0.00 -0.05 -0.09 -0.00 0.00 -0.00 0.20 9 1 -0.01 -0.23 -0.00 -0.04 -0.10 -0.00 0.00 -0.00 0.56 10 35 0.18 0.01 -0.00 -0.03 0.00 -0.00 -0.00 0.00 0.00 11 1 -0.45 -0.19 0.00 0.17 -0.15 0.00 0.00 -0.00 -0.32 12 1 -0.36 0.14 -0.00 0.12 -0.17 -0.00 -0.00 0.00 0.56 13 1 -0.15 0.21 -0.00 0.03 -0.29 -0.00 0.00 -0.00 -0.08 14 8 -0.02 0.04 -0.00 0.05 0.24 -0.00 -0.00 0.00 0.06 15 1 -0.18 0.07 -0.00 -0.34 0.12 -0.00 -0.00 0.00 0.14 16 1 -0.10 0.17 0.00 -0.10 0.43 -0.00 0.07 0.14 0.05 17 1 -0.10 0.17 -0.00 -0.10 0.43 0.00 -0.07 -0.14 0.05 10 11 12 A" A' A' Frequencies -- 471.9028 478.2885 603.6905 Red. masses -- 3.8361 4.4186 4.3388 Frc consts -- 0.5033 0.5955 0.9316 IR Inten -- 4.1669 0.7884 27.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 0.02 0.12 0.00 -0.23 -0.22 0.00 2 6 -0.00 0.00 -0.22 0.20 -0.10 -0.00 0.04 -0.19 0.00 3 6 0.00 0.00 -0.16 -0.12 -0.12 -0.00 0.11 -0.10 -0.00 4 6 0.00 0.00 0.20 -0.21 -0.10 0.00 0.03 0.01 -0.00 5 6 0.00 0.00 -0.10 -0.07 -0.03 -0.00 -0.08 -0.00 0.00 6 6 0.00 -0.00 -0.07 -0.01 0.17 -0.00 -0.06 0.08 -0.00 7 6 0.00 -0.00 0.34 -0.01 0.15 0.00 0.05 0.02 0.00 8 6 0.00 -0.00 -0.02 -0.13 0.08 -0.00 0.15 0.03 -0.00 9 1 0.00 -0.00 -0.25 -0.31 0.23 -0.00 0.13 0.05 -0.00 10 35 -0.00 0.00 -0.01 0.02 -0.01 -0.00 -0.01 0.01 -0.00 11 1 -0.00 -0.00 -0.37 0.06 0.20 -0.00 -0.07 0.08 -0.00 12 1 -0.00 0.00 -0.32 0.08 -0.16 -0.00 -0.06 -0.01 0.00 13 1 0.00 0.00 0.43 -0.21 -0.11 0.00 0.06 0.19 0.00 14 8 -0.00 0.00 0.08 0.21 -0.12 0.00 0.10 0.25 -0.00 15 1 0.00 0.00 0.23 -0.34 -0.11 0.00 -0.58 -0.44 -0.00 16 1 0.14 0.27 0.11 0.02 0.39 -0.01 -0.24 0.02 -0.01 17 1 -0.14 -0.27 0.11 0.02 0.39 0.01 -0.24 0.02 0.01 13 14 15 A" A' A" Frequencies -- 619.2874 672.0835 698.3854 Red. masses -- 2.9269 6.8000 2.1253 Frc consts -- 0.6614 1.8097 0.6107 IR Inten -- 0.5914 13.9251 21.5338 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.04 -0.08 -0.08 -0.00 -0.00 0.00 -0.01 2 6 -0.00 0.00 0.26 0.04 -0.05 -0.00 0.00 0.00 -0.05 3 6 -0.00 0.00 -0.17 -0.12 -0.01 0.00 -0.00 -0.00 0.19 4 6 0.00 0.00 -0.05 -0.19 0.18 0.00 -0.00 -0.00 -0.11 5 6 0.00 0.00 0.08 0.26 0.37 -0.00 -0.00 -0.00 0.16 6 6 0.00 -0.00 -0.11 0.20 0.01 0.00 -0.00 0.00 -0.08 7 6 0.00 -0.00 0.21 0.23 -0.14 -0.00 -0.00 0.00 0.10 8 6 -0.00 -0.00 -0.07 -0.15 -0.28 0.00 -0.00 0.00 -0.09 9 1 0.00 -0.00 -0.07 -0.23 -0.21 0.00 -0.00 0.00 -0.51 10 35 -0.00 0.00 -0.00 -0.03 0.00 0.00 0.00 -0.00 0.00 11 1 -0.00 -0.00 -0.33 -0.16 -0.12 0.00 0.00 0.00 -0.49 12 1 0.00 0.00 0.22 0.34 0.30 -0.00 0.00 -0.00 -0.08 13 1 0.00 -0.00 0.13 -0.23 -0.06 -0.00 -0.00 -0.00 -0.58 14 8 -0.00 -0.00 -0.08 0.05 0.01 0.00 0.00 -0.00 0.02 15 1 0.00 0.00 -0.30 -0.20 -0.16 0.00 -0.00 0.00 0.07 16 1 -0.28 -0.42 -0.16 -0.08 -0.01 -0.00 0.08 0.12 0.04 17 1 0.28 0.42 -0.16 -0.08 -0.01 0.00 -0.08 -0.12 0.04 16 17 18 A' A" A" Frequencies -- 787.0597 810.8223 910.1714 Red. masses -- 6.5329 1.4118 1.4396 Frc consts -- 2.3844 0.5469 0.7026 IR Inten -- 19.2595 30.7435 7.7745 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.17 0.00 -0.00 0.00 -0.02 -0.00 0.00 -0.02 2 6 -0.12 0.04 -0.00 0.00 0.00 -0.02 0.00 0.00 0.01 3 6 0.11 -0.23 0.00 0.00 -0.00 0.09 0.00 0.00 0.05 4 6 -0.20 -0.10 0.00 -0.00 -0.00 -0.08 -0.00 -0.00 0.01 5 6 -0.12 -0.06 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.02 6 6 -0.03 0.25 0.00 -0.00 0.00 -0.10 0.00 0.00 -0.01 7 6 0.35 -0.07 -0.00 0.00 -0.00 0.08 0.00 0.00 0.06 8 6 0.26 -0.15 0.00 0.00 -0.00 -0.02 -0.00 -0.00 -0.18 9 1 0.15 -0.04 0.00 0.00 -0.00 -0.11 0.00 -0.00 0.96 10 35 -0.03 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.16 0.20 -0.00 -0.00 0.00 0.50 0.00 0.00 0.03 12 1 0.18 -0.31 -0.00 0.00 -0.00 0.73 0.00 -0.00 -0.10 13 1 -0.16 0.12 -0.00 -0.00 -0.00 0.37 -0.00 -0.00 -0.05 14 8 -0.15 0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 15 1 0.34 0.33 0.00 0.00 0.00 0.05 0.00 0.00 0.07 16 1 0.11 0.02 0.01 0.06 0.08 0.03 0.07 0.08 0.03 17 1 0.11 0.02 -0.01 -0.06 -0.08 0.03 -0.07 -0.08 0.03 19 20 21 A" A' A" Frequencies -- 946.8541 958.6998 1004.5649 Red. masses -- 1.3591 2.1730 1.3419 Frc consts -- 0.7179 1.1768 0.7978 IR Inten -- 0.4270 32.5787 0.5905 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.20 0.02 0.00 -0.00 -0.00 0.02 2 6 -0.00 -0.00 -0.01 -0.09 -0.17 -0.00 0.00 0.00 -0.02 3 6 -0.00 -0.00 -0.04 -0.01 -0.05 0.00 0.00 0.00 -0.01 4 6 0.00 0.00 0.10 0.06 0.02 -0.00 -0.00 -0.00 0.10 5 6 0.00 0.00 0.03 0.03 0.07 -0.00 -0.00 -0.00 -0.12 6 6 -0.00 -0.00 -0.13 -0.02 -0.03 0.00 0.00 0.00 0.06 7 6 -0.00 0.00 0.03 -0.02 0.00 -0.00 0.00 -0.00 0.00 8 6 0.00 0.00 0.01 0.01 0.02 -0.00 -0.00 -0.00 -0.02 9 1 -0.00 0.00 -0.05 -0.04 0.06 0.00 0.00 -0.00 0.07 10 35 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.74 -0.09 -0.06 -0.00 0.00 0.00 -0.34 12 1 -0.00 0.00 -0.19 -0.06 0.15 0.00 0.00 -0.00 0.68 13 1 0.00 0.00 -0.61 0.07 0.04 0.00 -0.00 -0.00 -0.61 14 8 -0.00 0.00 0.00 -0.11 0.03 0.00 0.00 -0.00 0.00 15 1 -0.00 -0.00 -0.05 -0.35 -0.31 -0.00 0.00 0.00 -0.04 16 1 -0.06 -0.07 -0.02 0.14 0.54 -0.05 -0.06 -0.06 -0.02 17 1 0.06 0.07 -0.02 0.14 0.54 0.05 0.06 0.06 -0.02 22 23 24 A' A" A' Frequencies -- 1017.5987 1048.9819 1084.8840 Red. masses -- 6.0296 1.9088 3.1057 Frc consts -- 3.6787 1.2375 2.1537 IR Inten -- 5.3409 0.6606 30.8548 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.00 0.00 0.00 -0.16 0.04 -0.08 -0.00 2 6 0.00 0.02 -0.00 -0.00 -0.00 0.21 0.02 0.07 0.00 3 6 -0.01 0.02 0.00 0.00 -0.00 -0.08 -0.03 0.14 -0.00 4 6 0.41 -0.05 -0.00 0.00 -0.00 0.04 -0.02 0.09 0.00 5 6 -0.05 -0.05 0.00 0.00 0.00 -0.01 -0.18 -0.15 -0.00 6 6 -0.13 0.33 -0.00 -0.00 -0.00 -0.00 0.11 -0.10 -0.00 7 6 0.08 0.00 -0.00 -0.00 0.00 0.00 0.25 -0.00 0.00 8 6 -0.28 -0.27 0.00 0.00 0.00 0.03 -0.07 0.02 0.00 9 1 -0.42 -0.17 -0.00 -0.00 0.00 -0.13 -0.27 0.20 -0.00 10 35 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 11 1 -0.16 0.33 0.00 -0.00 -0.00 0.00 0.36 -0.03 0.00 12 1 -0.13 0.04 -0.00 -0.00 0.00 0.06 -0.37 -0.01 0.00 13 1 0.43 -0.01 0.00 0.00 -0.00 -0.20 0.04 0.47 -0.00 14 8 0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.03 -0.00 15 1 -0.02 -0.01 0.00 -0.00 -0.00 0.34 -0.27 -0.28 0.00 16 1 -0.00 -0.01 0.00 0.40 0.43 0.15 -0.02 0.15 -0.05 17 1 -0.00 -0.01 -0.00 -0.40 -0.43 0.15 -0.02 0.15 0.05 25 26 27 A' A' A' Frequencies -- 1101.1383 1120.4067 1191.5747 Red. masses -- 1.8148 1.6392 1.1464 Frc consts -- 1.2965 1.2124 0.9591 IR Inten -- 0.7401 10.3719 4.3912 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 -0.00 0.01 0.02 -0.00 -0.00 0.01 -0.00 2 6 0.02 0.10 0.00 -0.01 -0.03 0.00 -0.00 -0.02 0.00 3 6 -0.03 0.16 -0.00 0.05 -0.05 -0.00 0.01 0.00 -0.00 4 6 -0.05 -0.03 0.00 -0.04 0.09 0.00 -0.01 -0.04 0.00 5 6 0.02 -0.05 -0.00 0.00 -0.04 -0.00 -0.06 0.05 -0.00 6 6 -0.03 0.09 -0.00 0.08 0.03 0.00 0.05 0.03 0.00 7 6 -0.04 -0.03 -0.00 -0.14 0.04 -0.00 -0.01 -0.01 -0.00 8 6 0.06 -0.05 0.00 -0.03 -0.10 0.00 0.02 -0.03 0.00 9 1 0.43 -0.37 -0.00 0.14 -0.26 -0.00 0.15 -0.14 -0.00 10 35 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 11 1 -0.01 0.10 0.00 0.58 0.22 -0.00 0.51 0.20 -0.00 12 1 0.29 -0.28 0.00 0.18 -0.19 0.00 -0.50 0.41 0.00 13 1 -0.11 -0.33 -0.00 0.06 0.63 -0.00 -0.09 -0.46 -0.00 14 8 -0.02 -0.03 -0.00 -0.02 0.01 -0.00 -0.00 0.01 -0.00 15 1 -0.35 -0.34 0.00 0.02 0.03 0.00 0.02 0.03 0.00 16 1 -0.03 0.18 -0.05 0.02 0.01 0.01 0.01 -0.01 0.01 17 1 -0.03 0.18 0.05 0.02 0.01 -0.01 0.01 -0.01 -0.01 28 29 30 A' A' A' Frequencies -- 1261.2503 1311.1497 1339.8483 Red. masses -- 3.1306 2.9965 1.8375 Frc consts -- 2.9341 3.0351 1.9435 IR Inten -- 221.2706 24.4264 0.8376 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.10 0.00 0.02 -0.00 0.00 -0.01 -0.01 -0.00 2 6 0.02 0.31 -0.00 0.01 0.12 -0.00 -0.00 -0.02 0.00 3 6 0.14 -0.20 0.00 -0.19 -0.15 0.00 -0.03 0.02 -0.00 4 6 -0.01 -0.07 0.00 0.03 0.07 0.00 0.01 0.16 0.00 5 6 0.02 0.09 0.00 0.11 -0.07 -0.00 0.06 -0.06 0.00 6 6 0.01 0.01 0.00 -0.08 -0.06 0.00 -0.14 -0.05 0.00 7 6 -0.10 -0.04 0.00 0.04 0.24 -0.00 0.00 0.04 -0.00 8 6 0.00 0.00 -0.00 0.09 -0.09 0.00 0.10 -0.09 0.00 9 1 -0.50 0.43 0.00 0.40 -0.36 0.00 -0.49 0.41 -0.00 10 35 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 11 1 0.14 0.07 0.00 -0.21 -0.11 0.00 0.43 0.16 0.00 12 1 -0.03 0.14 0.00 -0.44 0.39 -0.00 0.19 -0.17 0.00 13 1 0.01 0.04 0.00 0.06 0.23 0.00 -0.11 -0.45 0.00 14 8 -0.04 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 -0.00 15 1 -0.34 -0.34 -0.00 -0.18 -0.13 -0.00 0.09 0.05 0.00 16 1 -0.15 0.06 -0.13 -0.07 -0.07 -0.05 0.02 0.05 0.02 17 1 -0.15 0.06 0.13 -0.07 -0.07 0.05 0.02 0.05 -0.02 31 32 33 A' A' A' Frequencies -- 1389.0369 1441.8700 1470.7078 Red. masses -- 1.3119 2.9309 1.0574 Frc consts -- 1.4914 3.5901 1.3476 IR Inten -- 39.1743 21.2086 13.5311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.12 -0.00 0.02 0.01 -0.00 -0.03 0.04 -0.00 2 6 0.01 0.05 0.00 0.00 -0.03 -0.00 0.02 0.02 -0.00 3 6 0.01 -0.02 0.00 0.24 0.02 0.00 0.01 -0.01 0.00 4 6 -0.01 -0.01 0.00 -0.06 0.09 -0.00 0.00 -0.00 -0.00 5 6 0.01 -0.01 0.00 -0.07 -0.07 -0.00 -0.00 0.01 -0.00 6 6 0.01 0.00 0.00 0.12 -0.04 0.00 -0.01 -0.01 -0.00 7 6 -0.01 0.02 0.00 -0.04 0.22 -0.00 0.00 -0.00 -0.00 8 6 -0.00 -0.01 0.00 -0.08 -0.12 0.00 -0.00 0.01 -0.00 9 1 0.03 -0.04 -0.00 -0.12 -0.12 -0.00 -0.02 0.02 -0.00 10 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 11 1 -0.09 -0.03 0.00 -0.59 -0.31 -0.00 0.03 0.01 0.00 12 1 -0.07 0.06 0.00 -0.08 -0.09 -0.00 0.02 -0.01 -0.00 13 1 0.00 0.04 0.00 -0.18 -0.54 0.00 0.00 -0.01 0.00 14 8 -0.00 -0.01 -0.00 -0.04 0.02 0.00 -0.03 -0.00 0.00 15 1 0.43 0.22 0.00 -0.06 -0.04 0.00 -0.40 -0.21 0.00 16 1 0.29 0.47 0.25 -0.02 -0.05 -0.03 0.47 -0.22 0.36 17 1 0.29 0.47 -0.25 -0.02 -0.05 0.03 0.47 -0.22 -0.36 34 35 36 A" A' A' Frequencies -- 1480.1132 1507.0662 1599.8999 Red. masses -- 1.0467 2.2042 5.6145 Frc consts -- 1.3510 2.9496 8.4674 IR Inten -- 11.3910 8.3100 56.3812 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 -0.01 0.00 0.00 2 6 -0.00 -0.00 -0.02 0.02 -0.05 0.00 -0.04 0.03 0.00 3 6 -0.00 0.00 0.00 0.01 0.14 -0.00 -0.29 -0.09 -0.00 4 6 0.00 -0.00 -0.00 -0.10 -0.06 0.00 0.15 0.15 -0.00 5 6 -0.00 0.00 -0.00 0.15 -0.12 -0.00 -0.23 0.00 0.00 6 6 0.00 0.00 -0.00 0.03 0.11 0.00 0.34 0.11 0.00 7 6 -0.00 -0.00 -0.00 -0.09 -0.06 -0.00 -0.17 -0.09 -0.00 8 6 0.00 0.00 0.00 0.09 -0.07 0.00 0.22 -0.05 0.00 9 1 0.00 0.00 -0.01 -0.37 0.33 0.00 -0.18 0.30 0.00 10 35 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 11 1 -0.00 -0.00 0.00 -0.32 -0.00 -0.00 -0.50 -0.20 0.00 12 1 -0.00 0.00 -0.00 -0.50 0.41 -0.00 0.07 -0.27 -0.00 13 1 0.00 0.00 0.00 -0.04 0.35 -0.00 0.08 -0.28 -0.00 14 8 0.00 0.00 0.00 -0.01 0.01 0.00 0.05 -0.02 -0.00 15 1 0.00 0.00 0.72 -0.03 -0.01 -0.00 -0.02 -0.01 -0.00 16 1 0.11 -0.47 0.06 0.02 -0.05 0.01 0.04 -0.01 0.04 17 1 -0.11 0.47 0.06 0.02 -0.05 -0.01 0.04 -0.01 -0.04 37 38 39 A' A' A' Frequencies -- 1624.8555 1744.5395 3033.3975 Red. masses -- 5.7003 10.7084 1.0376 Frc consts -- 8.8671 19.2016 5.6254 IR Inten -- 5.4484 209.9047 2.4916 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 -0.05 -0.01 0.00 0.05 0.02 -0.00 2 6 -0.06 0.03 -0.00 0.73 -0.07 -0.00 0.00 -0.00 -0.00 3 6 0.07 -0.20 0.00 -0.09 -0.07 0.00 0.00 0.00 -0.00 4 6 -0.03 0.34 -0.00 0.05 0.07 0.00 0.00 0.00 -0.00 5 6 0.15 -0.26 0.00 -0.02 -0.02 0.00 0.00 -0.00 -0.00 6 6 -0.00 0.14 -0.00 0.03 0.02 0.00 -0.00 -0.00 -0.00 7 6 0.01 -0.25 0.00 -0.01 -0.05 -0.00 -0.00 0.00 0.00 8 6 -0.17 0.23 -0.00 -0.00 0.05 0.00 -0.00 -0.00 0.00 9 1 0.35 -0.21 0.00 0.08 -0.01 -0.00 0.01 0.01 -0.00 10 35 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 11 1 -0.15 0.11 0.00 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 12 1 -0.36 0.14 0.00 0.02 -0.05 0.00 -0.00 -0.00 -0.00 13 1 -0.19 -0.44 0.00 0.03 -0.12 0.00 -0.00 -0.00 0.00 14 8 0.03 -0.01 0.00 -0.47 0.06 0.00 -0.00 0.00 -0.00 15 1 -0.03 -0.02 0.00 0.25 0.16 0.00 0.21 -0.32 -0.00 16 1 0.01 0.02 0.01 -0.17 -0.05 -0.11 -0.38 0.02 0.53 17 1 0.01 0.02 -0.01 -0.17 -0.05 0.11 -0.38 0.02 -0.53 40 41 42 A" A' A' Frequencies -- 3088.4024 3141.8388 3175.4155 Red. masses -- 1.0991 1.1011 1.0885 Frc consts -- 6.1767 6.4038 6.4664 IR Inten -- 5.6463 10.1449 5.9114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.06 -0.07 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 0.02 -0.00 -0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.06 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 -0.00 0.00 -0.00 8 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 9 1 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.01 0.01 0.00 10 35 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.09 -0.27 0.00 12 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.59 0.71 -0.00 13 1 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.23 0.04 -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 -0.50 0.78 0.00 -0.00 0.00 0.00 16 1 -0.43 0.02 0.56 -0.14 -0.00 0.21 -0.00 -0.00 0.00 17 1 0.43 -0.02 0.56 -0.14 -0.00 -0.21 -0.00 -0.00 -0.00 43 44 45 A' A' A' Frequencies -- 3199.7434 3204.2304 3209.3723 Red. masses -- 1.0919 1.0940 1.0906 Frc consts -- 6.5864 6.6176 6.6183 IR Inten -- 0.2463 4.1611 0.0032 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 0.04 -0.01 -0.00 -0.07 0.02 0.00 0.00 -0.00 -0.00 5 6 -0.01 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 6 6 0.03 -0.07 0.00 0.01 -0.03 -0.00 -0.00 0.00 0.00 7 6 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 8 6 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.06 -0.07 0.00 9 1 0.02 0.03 0.00 0.04 0.05 0.00 0.65 0.75 0.00 10 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 -0.30 0.82 0.00 -0.13 0.35 0.00 0.02 -0.05 -0.00 12 1 0.10 0.12 -0.00 0.21 0.25 -0.00 -0.03 -0.03 -0.00 13 1 -0.44 0.08 0.00 0.85 -0.16 -0.00 -0.04 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 -0.00 0.00 -0.00 -0.00 0.01 -0.01 -0.00 16 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.01 17 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.00 0.01 ------------------- - 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 35 and mass 78.91834 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Molecular mass: 197.96803 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 923.242532 3787.428823 4699.494316 X 0.818151 0.575003 0.000000 Y -0.575003 0.818151 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) 0.09381 0.02287 0.01843 Rotational constants (GHZ): 1.95479 0.47651 0.38403 Zero-point vibrational energy 333639.4 (Joules/Mol) 79.74174 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 65.64 191.85 194.30 224.32 265.35 (Kelvin) 402.22 434.77 527.41 616.33 678.96 688.15 868.58 891.02 966.98 1004.82 1132.40 1166.59 1309.53 1362.31 1379.36 1445.34 1464.10 1509.25 1560.91 1584.29 1612.02 1714.41 1814.66 1886.45 1927.74 1998.51 2074.53 2116.02 2129.55 2168.33 2301.90 2337.80 2510.00 4364.38 4443.52 4520.41 4568.71 4603.72 4610.17 4617.57 Zero-point correction= 0.127077 (Hartree/Particle) Thermal correction to Energy= 0.136397 Thermal correction to Enthalpy= 0.137342 Thermal correction to Gibbs Free Energy= 0.090841 Sum of electronic and zero-point Energies= -2958.422727 Sum of electronic and thermal Energies= -2958.413406 Sum of electronic and thermal Enthalpies= -2958.412462 Sum of electronic and thermal Free Energies= -2958.458963 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.591 33.978 97.868 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 31.175 Vibrational 83.813 28.016 24.940 Vibration 1 0.595 1.979 4.999 Vibration 2 0.613 1.920 2.897 Vibration 3 0.613 1.918 2.873 Vibration 4 0.620 1.896 2.599 Vibration 5 0.631 1.861 2.283 Vibration 6 0.680 1.711 1.536 Vibration 7 0.694 1.670 1.405 Vibration 8 0.739 1.541 1.094 Vibration 9 0.790 1.408 0.864 Vibration 10 0.829 1.312 0.732 Vibration 11 0.835 1.298 0.715 Vibration 12 0.962 1.024 0.443 Vibration 13 0.979 0.991 0.418 Q Log10(Q) Ln(Q) Total Bot 0.164436D-41 -41.784002 -96.211220 Total V=0 0.464626D+17 16.667103 38.377424 Vib (Bot) 0.103502D-55 -55.985050 -128.910341 Vib (Bot) 1 0.453274D+01 0.656361 1.511326 Vib (Bot) 2 0.152762D+01 0.184014 0.423709 Vib (Bot) 3 0.150765D+01 0.178299 0.410549 Vib (Bot) 4 0.129828D+01 0.113370 0.261043 Vib (Bot) 5 0.108738D+01 0.036380 0.083769 Vib (Bot) 6 0.687895D+00 -0.162478 -0.374120 Vib (Bot) 7 0.628577D+00 -0.201642 -0.464297 Vib (Bot) 8 0.497817D+00 -0.302930 -0.697523 Vib (Bot) 9 0.407259D+00 -0.390129 -0.898305 Vib (Bot) 10 0.356860D+00 -0.447502 -1.030411 Vib (Bot) 11 0.350190D+00 -0.455697 -1.049281 Vib (Bot) 12 0.246405D+00 -0.608350 -1.400778 Vib (Bot) 13 0.236321D+00 -0.626498 -1.442566 Vib (V=0) 0.292453D+03 2.466056 5.678303 Vib (V=0) 1 0.506023D+01 0.704170 1.621412 Vib (V=0) 2 0.210736D+01 0.323739 0.745437 Vib (V=0) 3 0.208839D+01 0.319812 0.736395 Vib (V=0) 4 0.189124D+01 0.276746 0.637231 Vib (V=0) 5 0.169682D+01 0.229637 0.528759 Vib (V=0) 6 0.135041D+01 0.130466 0.300409 Vib (V=0) 7 0.130319D+01 0.115007 0.264813 Vib (V=0) 8 0.120556D+01 0.081191 0.186948 Vib (V=0) 9 0.114487D+01 0.058757 0.135293 Vib (V=0) 10 0.111429D+01 0.046997 0.108215 Vib (V=0) 11 0.111044D+01 0.045494 0.104753 Vib (V=0) 12 0.105742D+01 0.024247 0.055831 Vib (V=0) 13 0.105303D+01 0.022443 0.051676 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109483D+09 8.039346 18.511279 Rotational 0.145111D+07 6.161701 14.187842 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004420 -0.000000000 -0.000008960 2 6 0.000024234 -0.000000000 -0.000021412 3 6 -0.000061126 0.000000000 0.000219634 4 6 -0.000081163 -0.000000000 -0.000150489 5 6 0.000241817 0.000000000 0.000090743 6 6 -0.000153422 0.000000000 -0.000010626 7 6 -0.000055891 0.000000000 -0.000050691 8 6 0.000222465 -0.000000000 -0.000121111 9 1 -0.000103949 0.000000000 0.000001173 10 35 0.000034853 0.000000000 0.000043486 11 1 -0.000026605 -0.000000000 0.000013601 12 1 -0.000025360 -0.000000000 -0.000009755 13 1 -0.000003048 0.000000000 -0.000000375 14 8 -0.000015988 0.000000000 0.000014315 15 1 0.000001764 0.000000000 0.000002790 16 1 -0.000001501 0.000001721 -0.000006162 17 1 -0.000001501 -0.000001721 -0.000006162 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241817 RMS 0.000071219 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000113145 RMS 0.000032241 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 --- 0.00132 0.00375 0.00449 0.00805 0.01468 Eigenvalues --- 0.01699 0.01813 0.02155 0.02201 0.02513 Eigenvalues --- 0.03445 0.04904 0.04983 0.05490 0.05547 Eigenvalues --- 0.06519 0.08057 0.08348 0.11109 0.12035 Eigenvalues --- 0.12208 0.12924 0.13095 0.16055 0.16782 Eigenvalues --- 0.18581 0.19662 0.21340 0.25133 0.27940 Eigenvalues --- 0.29222 0.31479 0.33143 0.33249 0.34192 Eigenvalues --- 0.34898 0.35621 0.36068 0.36543 0.36869 Eigenvalues --- 0.41055 0.44653 0.45425 0.48622 0.81476 Angle between quadratic step and forces= 35.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00036423 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.48D-11 for atom 17. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86156 0.00002 0.00000 0.00008 0.00008 2.86164 R2 2.05534 -0.00000 0.00000 -0.00000 -0.00000 2.05533 R3 2.06569 0.00000 0.00000 0.00001 0.00001 2.06570 R4 2.06569 0.00000 0.00000 0.00001 0.00001 2.06570 R5 2.83992 0.00000 0.00000 0.00005 0.00005 2.83997 R6 2.29498 0.00002 0.00000 0.00003 0.00003 2.29502 R7 2.64213 -0.00010 0.00000 -0.00042 -0.00042 2.64172 R8 2.64100 0.00010 0.00000 0.00051 0.00051 2.64151 R9 2.61899 0.00009 0.00000 0.00036 0.00036 2.61935 R10 2.04448 0.00000 0.00000 0.00001 0.00001 2.04449 R11 2.63354 -0.00011 0.00000 -0.00047 -0.00047 2.63307 R12 2.04712 -0.00001 0.00000 -0.00005 -0.00005 2.04707 R13 2.62109 0.00005 0.00000 0.00020 0.00021 2.62130 R14 5.41813 -0.00001 0.00000 -0.00069 -0.00069 5.41744 R15 2.04417 -0.00002 0.00000 -0.00002 -0.00002 2.04415 R16 2.62094 -0.00007 0.00000 -0.00027 -0.00027 2.62068 R17 3.62580 0.00000 0.00000 0.00003 0.00003 3.62583 R18 2.04196 -0.00000 0.00000 -0.00004 -0.00004 2.04192 R19 5.41211 0.00002 0.00000 0.00083 0.00083 5.41295 A1 1.89729 -0.00001 0.00000 -0.00013 -0.00013 1.89717 A2 1.93621 0.00001 0.00000 0.00009 0.00009 1.93631 A3 1.93621 0.00001 0.00000 0.00009 0.00009 1.93631 A4 1.90946 -0.00000 0.00000 -0.00005 -0.00005 1.90941 A5 1.90946 -0.00000 0.00000 -0.00005 -0.00005 1.90941 A6 1.87498 -0.00000 0.00000 0.00003 0.00003 1.87501 A7 2.07779 0.00001 0.00000 0.00015 0.00015 2.07793 A8 2.10719 -0.00000 0.00000 -0.00011 -0.00011 2.10708 A9 2.09821 -0.00001 0.00000 -0.00004 -0.00004 2.09817 A10 2.06937 0.00000 0.00000 -0.00002 -0.00002 2.06935 A11 2.12981 -0.00004 0.00000 -0.00035 -0.00035 2.12945 A12 2.08401 0.00003 0.00000 0.00038 0.00038 2.08438 A13 2.09888 -0.00000 0.00000 -0.00005 -0.00005 2.09883 A14 2.06737 0.00000 0.00000 0.00002 0.00002 2.06739 A15 2.11694 0.00000 0.00000 0.00003 0.00003 2.11697 A16 2.10348 -0.00003 0.00000 -0.00035 -0.00035 2.10313 A17 2.09718 -0.00001 0.00000 -0.00008 -0.00008 2.09710 A18 2.08252 0.00004 0.00000 0.00042 0.00042 2.08295 A19 2.07536 0.00006 0.00000 0.00050 0.00050 2.07586 A20 2.69758 0.00007 0.00000 0.00083 0.00083 2.69841 A21 2.10682 -0.00006 0.00000 -0.00034 -0.00034 2.10648 A22 2.10101 0.00000 0.00000 -0.00016 -0.00016 2.10085 A23 1.47879 -0.00001 0.00000 -0.00049 -0.00049 1.47830 A24 2.11812 -0.00001 0.00000 -0.00009 -0.00009 2.11803 A25 2.08652 -0.00004 0.00000 -0.00038 -0.00038 2.08614 A26 2.11213 -0.00004 0.00000 -0.00078 -0.00078 2.11136 A27 2.71109 -0.00006 0.00000 -0.00076 -0.00076 2.71034 A28 2.08453 0.00008 0.00000 0.00116 0.00116 2.08569 A29 1.45996 0.00010 0.00000 0.00153 0.00153 1.46149 A30 0.87133 -0.00001 0.00000 -0.00005 -0.00005 0.87128 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 -1.04129 -0.00000 0.00000 -0.00008 -0.00008 -1.04138 D4 2.10030 -0.00000 0.00000 -0.00008 -0.00008 2.10022 D5 1.04129 0.00000 0.00000 0.00008 0.00008 1.04138 D6 -2.10030 0.00000 0.00000 0.00008 0.00008 -2.10022 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 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 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D34 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D35 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D36 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D37 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D38 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001832 0.001800 NO RMS Displacement 0.000364 0.001200 YES Predicted change in Energy=-3.714329D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5143 -DE/DX = 0.0 ! ! R2 R(1,15) 1.0876 -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) 1.5028 -DE/DX = 0.0 ! ! R6 R(2,14) 1.2145 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3979 -DE/DX = -0.0001 ! ! R8 R(3,8) 1.3978 -DE/DX = 0.0001 ! ! R9 R(4,5) 1.3861 -DE/DX = 0.0001 ! ! R10 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3934 -DE/DX = -0.0001 ! ! R12 R(5,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3871 -DE/DX = 0.0001 ! ! R14 R(6,10) 2.8668 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0817 -DE/DX = 0.0 ! ! R16 R(7,8) 1.3868 -DE/DX = -0.0001 ! ! R17 R(7,10) 1.9187 -DE/DX = 0.0 ! ! R18 R(8,9) 1.0805 -DE/DX = 0.0 ! ! R19 R(8,10) 2.8644 -DE/DX = 0.0 ! ! A1 A(2,1,15) 108.6996 -DE/DX = 0.0 ! ! A2 A(2,1,16) 110.9423 -DE/DX = 0.0 ! ! A3 A(2,1,17) 110.9423 -DE/DX = 0.0 ! ! A4 A(15,1,16) 109.4011 -DE/DX = 0.0 ! ! A5 A(15,1,17) 109.4011 -DE/DX = 0.0 ! ! A6 A(16,1,17) 107.4302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 119.0567 -DE/DX = 0.0 ! ! A8 A(1,2,14) 120.727 -DE/DX = 0.0 ! ! A9 A(3,2,14) 120.2163 -DE/DX = 0.0 ! ! A10 A(2,3,4) 118.565 -DE/DX = 0.0 ! ! A11 A(2,3,8) 122.0087 -DE/DX = 0.0 ! ! A12 A(4,3,8) 119.4263 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2541 -DE/DX = 0.0 ! ! A14 A(3,4,13) 118.4526 -DE/DX = 0.0 ! ! A15 A(5,4,13) 121.2934 -DE/DX = 0.0 ! ! A16 A(4,5,6) 120.5007 -DE/DX = 0.0 ! ! A17 A(4,5,12) 120.1552 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.3441 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.9379 -DE/DX = 0.0001 ! ! A20 A(5,6,10) 154.6073 -DE/DX = 0.0001 ! ! A21 A(5,6,11) 120.6922 -DE/DX = -0.0001 ! ! A22 A(7,6,11) 120.3698 -DE/DX = 0.0 ! ! A23 A(10,6,11) 84.7005 -DE/DX = 0.0 ! ! A24 A(6,7,8) 121.354 -DE/DX = 0.0 ! ! A25 A(3,8,7) 119.527 -DE/DX = 0.0 ! ! A26 A(3,8,9) 120.9718 -DE/DX = 0.0 ! ! A27 A(3,8,10) 155.2908 -DE/DX = -0.0001 ! ! A28 A(7,8,9) 119.5013 -DE/DX = 0.0001 ! ! A29 A(9,8,10) 83.7374 -DE/DX = 0.0001 ! ! A30 A(6,10,8) 49.9208 -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) -59.6664 -DE/DX = 0.0 ! ! D4 D(16,1,2,14) 120.3336 -DE/DX = 0.0 ! ! D5 D(17,1,2,3) 59.6664 -DE/DX = 0.0 ! ! D6 D(17,1,2,14) -120.3336 -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(2,3,8,10) 180.0 -DE/DX = 0.0 ! ! D18 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D19 D(4,3,8,9) 180.0 -DE/DX = 0.0 ! ! D20 D(4,3,8,10) 0.0 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 180.0 -DE/DX = 0.0 ! ! D23 D(13,4,5,6) 180.0 -DE/DX = 0.0 ! ! D24 D(13,4,5,12) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D26 D(4,5,6,10) 0.0 -DE/DX = 0.0 ! ! D27 D(4,5,6,11) 180.0 -DE/DX = 0.0 ! ! D28 D(12,5,6,7) 180.0 -DE/DX = 0.0 ! ! D29 D(12,5,6,10) 180.0 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.0 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D32 D(11,6,7,8) 180.0 -DE/DX = 0.0 ! ! D33 D(5,6,10,8) 0.0 -DE/DX = 0.0 ! ! D34 D(11,6,10,8) 180.0 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) 180.0 -DE/DX = 0.0 ! ! D37 D(3,8,10,6) 0.0 -DE/DX = 0.0 ! ! D38 D(9,8,10,6) 180.0 -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 0.536911D+00 0.136469D+01 0.455212D+01 x 0.529746D+00 0.134648D+01 0.449138D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.874181D-01 -0.222195D+00 -0.741161D+00 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 0.119416D+03 0.176956D+02 0.196890D+02 aniso 0.804786D+02 0.119257D+02 0.132691D+02 xx 0.161642D+03 0.239529D+02 0.266512D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.697757D+02 0.103397D+02 0.115045D+02 zx -0.280250D+01 -0.415288D+00 -0.462070D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.126829D+03 0.187941D+02 0.209113D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.18965995 0.00000000 0.02031401 6 3.01411394 -0.00000000 -0.43904397 6 4.77368703 -0.00000000 1.79009062 6 7.37789703 -0.00000000 1.34403380 6 9.06052620 -0.00000000 3.35098925 6 8.18130094 -0.00000000 5.83342671 6 5.59545312 0.00000000 6.26181015 6 3.88405638 0.00000000 4.27674754 1 1.88189376 0.00000000 4.67794419 35 4.35391396 0.00000000 9.66842563 1 9.48939144 -0.00000000 7.40426930 1 11.07766768 -0.00000000 3.00195922 1 8.03446331 -0.00000000 -0.59215346 8 3.85506168 -0.00000000 -2.57440091 1 -0.77350022 0.00000000 -1.79537748 1 -0.38248773 -1.66510190 1.10067084 1 -0.38248773 1.66510190 1.10067084 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.536911D+00 0.136469D+01 0.455212D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.536911D+00 0.136469D+01 0.455212D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.119416D+03 0.176956D+02 0.196890D+02 aniso 0.804786D+02 0.119257D+02 0.132691D+02 xx 0.126851D+03 0.187975D+02 0.209150D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.697757D+02 0.103397D+02 0.115045D+02 zx 0.293860D+01 0.435456D+00 0.484510D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.161620D+03 0.239496D+02 0.266475D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C8H7Br1O1\ESSELMAN\13-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C8H7OBr 3'-bromoacetophenone\\0,1\C,0.0269471681,0.,0. 097274268\C,0.0304608965,0.,1.6115447927\C,1.3459307409,0.,2.338186304 7\C,1.3374132365,0.,3.7363178977\C,2.5302503852,0.,4.4419284697\C,3.75 06177073,0.,3.7689867285\C,3.7514897193,0.,2.381965047\C,2.5676045943, 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entry for this job was punched. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 31 minutes 47.8 seconds. Elapsed time: 0 days 0 hours 31 minutes 53.4 seconds. File lengths (MBytes): RWF= 194 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Tue May 13 11:21:21 2025.