Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379252/Gau-4857.inp" -scrdir="/scratch/webmo-13362/379252/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4858. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 25-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=4GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; -------------------------------------- C6H13Br (S)-3-bromo-2,2-dimethylbutane -------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 3 B7 2 A6 1 D5 0 H 8 B8 3 A7 2 D6 0 H 8 B9 3 A8 2 D7 0 H 8 B10 3 A9 2 D8 0 C 3 B11 2 A10 1 D9 0 H 12 B12 3 A11 2 D10 0 H 12 B13 3 A12 2 D11 0 H 12 B14 3 A13 2 D12 0 Br 2 B15 1 A14 3 D13 0 H 2 B16 1 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 H 1 B18 2 A17 3 D16 0 H 1 B19 2 A18 3 D17 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.09 B9 1.09 B10 1.09 B11 1.54 B12 1.09 B13 1.09 B14 1.09 B15 1.91 B16 1.09 B17 1.09 B18 1.09 B19 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 A17 109.47122 A18 109.47122 D1 -60. D2 180. D3 -60. D4 60. D5 180. D6 180. D7 -60. D8 60. D9 60. D10 -180. D11 -60. D12 60. D13 120. D14 -120. D15 180. D16 -60. D17 60. 18 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,18) 1.09 estimate D2E/DX2 ! ! R3 R(1,19) 1.09 estimate D2E/DX2 ! ! R4 R(1,20) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,16) 1.91 estimate D2E/DX2 ! ! R7 R(2,17) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,8) 1.54 estimate D2E/DX2 ! ! R10 R(3,12) 1.54 estimate D2E/DX2 ! ! R11 R(4,5) 1.09 estimate D2E/DX2 ! ! R12 R(4,6) 1.09 estimate D2E/DX2 ! ! R13 R(4,7) 1.09 estimate D2E/DX2 ! ! R14 R(8,9) 1.09 estimate D2E/DX2 ! ! R15 R(8,10) 1.09 estimate D2E/DX2 ! ! R16 R(8,11) 1.09 estimate D2E/DX2 ! ! R17 R(12,13) 1.09 estimate D2E/DX2 ! ! R18 R(12,14) 1.09 estimate D2E/DX2 ! ! R19 R(12,15) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,19) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,20) 109.4712 estimate D2E/DX2 ! ! A4 A(18,1,19) 109.4712 estimate D2E/DX2 ! ! A5 A(18,1,20) 109.4712 estimate D2E/DX2 ! ! A6 A(19,1,20) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,16) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,16) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,17) 109.4712 estimate D2E/DX2 ! ! A12 A(16,2,17) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,8) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,8) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(8,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,6) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A24 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A25 A(3,8,9) 109.4712 estimate D2E/DX2 ! ! A26 A(3,8,10) 109.4712 estimate D2E/DX2 ! ! A27 A(3,8,11) 109.4712 estimate D2E/DX2 ! ! A28 A(9,8,10) 109.4712 estimate D2E/DX2 ! ! A29 A(9,8,11) 109.4712 estimate D2E/DX2 ! ! A30 A(10,8,11) 109.4712 estimate D2E/DX2 ! ! A31 A(3,12,13) 109.4712 estimate D2E/DX2 ! ! A32 A(3,12,14) 109.4712 estimate D2E/DX2 ! ! A33 A(3,12,15) 109.4712 estimate D2E/DX2 ! ! A34 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A35 A(13,12,15) 109.4712 estimate D2E/DX2 ! ! A36 A(14,12,15) 109.4712 estimate D2E/DX2 ! ! D1 D(18,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(18,1,2,16) -60.0 estimate D2E/DX2 ! ! D3 D(18,1,2,17) 60.0 estimate D2E/DX2 ! ! D4 D(19,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(19,1,2,16) 60.0 estimate D2E/DX2 ! ! D6 D(19,1,2,17) 180.0 estimate D2E/DX2 ! ! D7 D(20,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(20,1,2,16) 180.0 estimate D2E/DX2 ! ! D9 D(20,1,2,17) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -60.0 estimate D2E/DX2 ! ! D11 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(16,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(16,2,3,8) 60.0 estimate D2E/DX2 ! ! D15 D(16,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(17,2,3,4) 60.0 estimate D2E/DX2 ! ! D17 D(17,2,3,8) -60.0 estimate D2E/DX2 ! ! D18 D(17,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D20 D(2,3,4,6) -60.0 estimate D2E/DX2 ! ! D21 D(2,3,4,7) 60.0 estimate D2E/DX2 ! ! D22 D(8,3,4,5) -60.0 estimate D2E/DX2 ! ! D23 D(8,3,4,6) 60.0 estimate D2E/DX2 ! ! D24 D(8,3,4,7) 180.0 estimate D2E/DX2 ! ! D25 D(12,3,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(12,3,4,6) 180.0 estimate D2E/DX2 ! ! D27 D(12,3,4,7) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,8,9) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,8,10) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,8,11) 60.0 estimate D2E/DX2 ! ! D31 D(4,3,8,9) 60.0 estimate D2E/DX2 ! ! D32 D(4,3,8,10) 180.0 estimate D2E/DX2 ! ! D33 D(4,3,8,11) -60.0 estimate D2E/DX2 ! ! D34 D(12,3,8,9) -60.0 estimate D2E/DX2 ! ! D35 D(12,3,8,10) 60.0 estimate D2E/DX2 ! ! D36 D(12,3,8,11) 180.0 estimate D2E/DX2 ! ! D37 D(2,3,12,13) -180.0 estimate D2E/DX2 ! ! D38 D(2,3,12,14) -60.0 estimate D2E/DX2 ! ! D39 D(2,3,12,15) 60.0 estimate D2E/DX2 ! ! D40 D(4,3,12,13) -60.0 estimate D2E/DX2 ! ! D41 D(4,3,12,14) 60.0 estimate D2E/DX2 ! ! D42 D(4,3,12,15) 180.0 estimate D2E/DX2 ! ! D43 D(8,3,12,13) 60.0 estimate D2E/DX2 ! ! D44 D(8,3,12,14) 180.0 estimate D2E/DX2 ! ! D45 D(8,3,12,15) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. 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 1.451926 0.000000 2.053333 4 6 0 2.177889 -1.257405 1.540000 5 1 0 3.205551 -1.257405 1.903333 6 1 0 1.664058 -2.147386 1.903333 7 1 0 2.177889 -1.257405 0.450000 8 6 0 1.451926 0.000000 3.593333 9 1 0 2.479588 0.000000 3.956667 10 1 0 0.938095 0.889981 3.956667 11 1 0 0.938095 -0.889981 3.956667 12 6 0 2.177889 1.257405 1.540000 13 1 0 3.205551 1.257405 1.903333 14 1 0 2.177889 1.257405 0.450000 15 1 0 1.664058 2.147386 1.903333 16 35 0 -0.900383 1.559508 2.176667 17 1 0 -0.513831 -0.889981 1.903333 18 1 0 -1.027662 0.000000 -0.363333 19 1 0 0.513831 0.889981 -0.363333 20 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 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 H 3.934374 3.462461 2.163046 1.090000 0.000000 6 H 3.317082 2.740870 2.163046 1.090000 1.779963 7 H 2.554754 2.740870 2.163046 1.090000 1.779963 8 C 3.875582 2.514809 1.540000 2.514809 2.740870 9 H 4.669429 3.462461 2.163046 2.740870 2.514809 10 H 4.162607 2.740870 2.163046 3.462461 3.737486 11 H 4.162607 2.740870 2.163046 2.740870 3.080996 12 C 2.948875 2.514809 1.540000 2.514809 2.740870 13 H 3.934374 3.462461 2.163046 2.740870 2.514809 14 H 2.554754 2.740870 2.163046 2.740870 3.080996 15 H 3.317082 2.740870 2.163046 3.462461 3.737486 16 Br 2.825001 1.910000 2.825001 4.220912 4.986823 17 H 2.163046 1.090000 2.163046 2.740870 3.737486 18 H 1.090000 2.163046 3.462461 3.934374 4.963762 19 H 1.090000 2.163046 2.740870 3.317082 4.122426 20 H 1.090000 2.163046 2.740870 2.554754 3.538097 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 2.740870 3.462461 0.000000 9 H 3.080996 3.737486 1.090000 0.000000 10 H 3.737486 4.294772 1.090000 1.779963 0.000000 11 H 2.514809 3.737486 1.090000 1.779963 1.779963 12 C 3.462461 2.740870 2.514809 2.740870 2.740870 13 H 3.737486 3.080995 2.740870 2.514809 3.080996 14 H 3.737486 2.514809 3.462461 3.737486 3.737486 15 H 4.294772 3.737486 2.740870 3.080996 2.514809 16 Br 4.515765 4.515765 3.157905 4.126096 2.645121 17 H 2.514809 3.080996 2.740870 3.737486 3.080996 18 H 4.122426 3.538097 4.669429 5.564459 4.828941 19 H 3.960606 2.835819 4.162607 4.828941 4.340783 20 H 2.835819 1.888280 4.162607 4.828941 4.691553 11 12 13 14 15 11 H 0.000000 12 C 3.462461 0.000000 13 H 3.737486 1.090000 0.000000 14 H 4.294772 1.090000 1.779963 0.000000 15 H 3.737486 1.090000 1.779963 1.779963 0.000000 16 Br 3.542372 3.157905 4.126096 3.542372 2.645121 17 H 2.514809 3.462461 4.294772 3.737486 3.737486 18 H 4.828941 3.934374 4.963762 3.538097 4.122426 19 H 4.691553 2.554754 3.538097 1.888280 2.835819 20 H 4.340783 3.317082 4.122426 2.835819 3.960606 16 17 18 19 20 16 Br 0.000000 17 H 2.494821 0.000000 18 H 2.983264 2.488748 0.000000 19 H 2.983264 3.059760 1.779963 0.000000 20 H 3.801526 2.488748 1.779963 1.779963 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194745 2.019472 -0.042242 2 6 0 0.087888 0.575537 -0.566870 3 6 0 1.250801 -0.262533 -0.003957 4 6 0 2.590026 0.349663 -0.454835 5 1 0 3.413127 -0.243517 -0.056410 6 1 0 2.639186 0.354145 -1.543717 7 1 0 2.665659 1.371669 -0.083508 8 6 0 1.143944 -1.706468 -0.528585 9 1 0 1.967045 -2.299647 -0.130160 10 1 0 0.196051 -2.139776 -0.209457 11 1 0 1.193104 -1.701986 -1.617467 12 6 0 1.181346 -0.268866 1.534463 13 1 0 2.004446 -0.862045 1.932888 14 1 0 1.256978 0.753140 1.905791 15 1 0 0.233453 -0.702173 1.853591 16 35 0 -1.573099 -0.183745 -0.007664 17 1 0 0.137048 0.580019 -1.655752 18 1 0 -0.628356 2.612651 -0.440668 19 1 0 0.145585 2.014990 1.046640 20 1 0 1.142638 2.452780 -0.361370 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7198814 1.2062390 1.0346346 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 560.6591457159 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.33D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18021393 A.U. after 14 cycles NFock= 14 Conv=0.31D-08 -V/T= 2.0064 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.89344 -61.85542 -56.37545 -56.37178 -56.37169 Alpha occ. eigenvalues -- -10.23676 -10.20108 -10.18307 -10.17824 -10.16800 Alpha occ. eigenvalues -- -10.16792 -8.56626 -6.51941 -6.50732 -6.50721 Alpha occ. eigenvalues -- -2.63525 -2.63175 -2.63168 -2.62202 -2.62201 Alpha occ. eigenvalues -- -0.85475 -0.77767 -0.72438 -0.68846 -0.68224 Alpha occ. eigenvalues -- -0.62201 -0.52770 -0.47667 -0.45902 -0.44580 Alpha occ. eigenvalues -- -0.43968 -0.40924 -0.39185 -0.38139 -0.37586 Alpha occ. eigenvalues -- -0.37108 -0.35655 -0.32882 -0.32113 -0.31860 Alpha occ. eigenvalues -- -0.26675 -0.26423 Alpha virt. eigenvalues -- 0.02648 0.08028 0.11674 0.12786 0.13229 Alpha virt. eigenvalues -- 0.14151 0.15400 0.16043 0.17387 0.18534 Alpha virt. eigenvalues -- 0.19704 0.20712 0.21098 0.21810 0.22836 Alpha virt. eigenvalues -- 0.23925 0.24217 0.24972 0.26692 0.33382 Alpha virt. eigenvalues -- 0.42770 0.44102 0.45730 0.46862 0.48477 Alpha virt. eigenvalues -- 0.49905 0.51704 0.51896 0.54057 0.55136 Alpha virt. eigenvalues -- 0.57562 0.59376 0.60773 0.65092 0.68942 Alpha virt. eigenvalues -- 0.69334 0.71906 0.72719 0.76694 0.78251 Alpha virt. eigenvalues -- 0.80464 0.85416 0.86152 0.87380 0.89061 Alpha virt. eigenvalues -- 0.89647 0.90585 0.91443 0.92701 0.93654 Alpha virt. eigenvalues -- 0.94674 0.95914 0.96378 0.97142 0.99050 Alpha virt. eigenvalues -- 1.01143 1.02657 1.04586 1.07070 1.15658 Alpha virt. eigenvalues -- 1.35644 1.38663 1.41733 1.51295 1.53772 Alpha virt. eigenvalues -- 1.60211 1.62797 1.67731 1.70948 1.73163 Alpha virt. eigenvalues -- 1.74656 1.81269 1.87015 1.87704 1.91423 Alpha virt. eigenvalues -- 1.96704 1.99945 2.10325 2.10962 2.11978 Alpha virt. eigenvalues -- 2.12868 2.17221 2.21452 2.24710 2.27018 Alpha virt. eigenvalues -- 2.27479 2.27672 2.28565 2.32969 2.33468 Alpha virt. eigenvalues -- 2.48592 2.56407 2.64413 2.72528 2.74971 Alpha virt. eigenvalues -- 2.77587 4.13751 4.25835 4.31282 4.32352 Alpha virt. eigenvalues -- 4.43244 4.68383 8.68786 74.09762 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166140 0.356312 -0.043949 -0.010327 0.000301 -0.000784 2 C 0.356312 5.049807 0.360057 -0.053772 0.005267 -0.004283 3 C -0.043949 0.360057 4.836435 0.373717 -0.026924 -0.033117 4 C -0.010327 -0.053772 0.373717 5.167396 0.369031 0.366001 5 H 0.000301 0.005267 -0.026924 0.369031 0.560595 -0.027970 6 H -0.000784 -0.004283 -0.033117 0.366001 -0.027970 0.578791 7 H -0.000204 -0.007720 -0.032445 0.368338 -0.026513 -0.030970 8 C 0.005631 -0.061958 0.395295 -0.059972 -0.005174 -0.005259 9 H -0.000168 0.005944 -0.030477 -0.004586 0.003992 -0.000216 10 H 0.000188 -0.009006 -0.030045 0.005709 -0.000051 -0.000053 11 H 0.000014 -0.005084 -0.032631 -0.005334 -0.000230 0.004687 12 C -0.014917 -0.061107 0.387996 -0.063240 -0.005344 0.006334 13 H 0.000229 0.006329 -0.030923 -0.004635 0.003952 -0.000017 14 H -0.000273 -0.007462 -0.033259 -0.004822 -0.000175 -0.000059 15 H -0.000243 -0.008208 -0.031645 0.005790 -0.000035 -0.000212 16 Br -0.063332 0.265531 -0.052172 0.005728 -0.000169 -0.000010 17 H -0.045568 0.366072 -0.042390 -0.004973 -0.000134 0.005690 18 H 0.368878 -0.030828 0.005306 0.000315 -0.000003 -0.000045 19 H 0.378753 -0.035178 -0.009313 -0.000646 -0.000059 0.000090 20 H 0.359832 -0.029646 -0.006269 0.000003 0.000033 0.000694 7 8 9 10 11 12 1 C -0.000204 0.005631 -0.000168 0.000188 0.000014 -0.014917 2 C -0.007720 -0.061958 0.005944 -0.009006 -0.005084 -0.061107 3 C -0.032445 0.395295 -0.030477 -0.030045 -0.032631 0.387996 4 C 0.368338 -0.059972 -0.004586 0.005709 -0.005334 -0.063240 5 H -0.026513 -0.005174 0.003992 -0.000051 -0.000230 -0.005344 6 H -0.030970 -0.005259 -0.000216 -0.000053 0.004687 0.006334 7 H 0.573801 0.005988 -0.000031 -0.000215 -0.000051 -0.005117 8 C 0.005988 5.163097 0.365511 0.370344 0.365256 -0.061059 9 H -0.000031 0.365511 0.578706 -0.026261 -0.029196 -0.005693 10 H -0.000215 0.370344 -0.026261 0.537300 -0.027592 -0.005195 11 H -0.000051 0.365256 -0.029196 -0.027592 0.583667 0.006163 12 C -0.005117 -0.061059 -0.005693 -0.005195 0.006163 5.186065 13 H -0.000140 -0.005493 0.004339 -0.000117 -0.000024 0.365854 14 H 0.004085 0.005878 -0.000032 -0.000005 -0.000232 0.367394 15 H -0.000049 -0.004900 -0.000123 0.003313 -0.000006 0.370936 16 Br -0.000022 -0.021421 0.000440 0.014552 0.000183 -0.022593 17 H -0.000191 -0.006409 -0.000108 -0.000081 0.005519 0.006548 18 H -0.000051 -0.000146 0.000003 -0.000002 -0.000003 0.000376 19 H 0.000304 0.000083 0.000000 -0.000002 0.000004 0.001925 20 H 0.004225 0.000006 -0.000007 -0.000014 -0.000012 -0.000239 13 14 15 16 17 18 1 C 0.000229 -0.000273 -0.000243 -0.063332 -0.045568 0.368878 2 C 0.006329 -0.007462 -0.008208 0.265531 0.366072 -0.030828 3 C -0.030923 -0.033259 -0.031645 -0.052172 -0.042390 0.005306 4 C -0.004635 -0.004822 0.005790 0.005728 -0.004973 0.000315 5 H 0.003952 -0.000175 -0.000035 -0.000169 -0.000134 -0.000003 6 H -0.000017 -0.000059 -0.000212 -0.000010 0.005690 -0.000045 7 H -0.000140 0.004085 -0.000049 -0.000022 -0.000191 -0.000051 8 C -0.005493 0.005878 -0.004900 -0.021421 -0.006409 -0.000146 9 H 0.004339 -0.000032 -0.000123 0.000440 -0.000108 0.000003 10 H -0.000117 -0.000005 0.003313 0.014552 -0.000081 -0.000002 11 H -0.000024 -0.000232 -0.000006 0.000183 0.005519 -0.000003 12 C 0.365854 0.367394 0.370936 -0.022593 0.006548 0.000376 13 H 0.574523 -0.027177 -0.025895 0.000429 -0.000141 -0.000005 14 H -0.027177 0.578453 -0.028832 -0.000004 -0.000111 -0.000032 15 H -0.025895 -0.028832 0.536531 0.014971 0.000136 -0.000036 16 Br 0.000429 -0.000004 0.014971 35.040382 -0.042870 -0.000170 17 H -0.000141 -0.000111 0.000136 -0.042870 0.593582 -0.003159 18 H -0.000005 -0.000032 -0.000036 -0.000170 -0.003159 0.551212 19 H -0.000096 0.005276 0.000667 -0.000829 0.005202 -0.025739 20 H -0.000034 0.000091 0.000020 0.005638 -0.001390 -0.026088 19 20 1 C 0.378753 0.359832 2 C -0.035178 -0.029646 3 C -0.009313 -0.006269 4 C -0.000646 0.000003 5 H -0.000059 0.000033 6 H 0.000090 0.000694 7 H 0.000304 0.004225 8 C 0.000083 0.000006 9 H 0.000000 -0.000007 10 H -0.000002 -0.000014 11 H 0.000004 -0.000012 12 C 0.001925 -0.000239 13 H -0.000096 -0.000034 14 H 0.005276 0.000091 15 H 0.000667 0.000020 16 Br -0.000829 0.005638 17 H 0.005202 -0.001390 18 H -0.025739 -0.026088 19 H 0.540450 -0.029502 20 H -0.029502 0.566615 Mulliken charges: 1 1 C -0.456513 2 C -0.101067 3 C 0.076753 4 C -0.449719 5 H 0.149608 6 H 0.140706 7 H 0.146980 8 C -0.445296 9 H 0.137963 10 H 0.167233 11 H 0.134902 12 C -0.455089 13 H 0.139041 14 H 0.141298 15 H 0.167818 16 Br -0.144263 17 H 0.164776 18 H 0.160215 19 H 0.168609 20 H 0.156044 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.028355 2 C 0.063710 3 C 0.076753 4 C -0.012424 8 C -0.005199 12 C -0.006931 16 Br -0.144263 Electronic spatial extent (au): = 1240.3299 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6798 Y= 0.6681 Z= -0.3211 Tot= 1.8360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6431 YY= -57.8729 ZZ= -58.0398 XY= 0.2591 XZ= -0.4264 YZ= -0.7594 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1245 YY= 0.6457 ZZ= 0.4788 XY= 0.2591 XZ= -0.4264 YZ= -0.7594 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.9823 YYY= -3.0258 ZZZ= -3.9150 XYY= -16.4741 XXY= -5.0069 XXZ= 2.7847 XZZ= -16.3922 YZZ= -0.8730 YYZ= 0.9865 XYZ= 0.3729 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -840.4521 YYYY= -459.8930 ZZZZ= -250.7864 XXXY= 7.5692 XXXZ= 1.5238 YYYX= 11.3787 YYYZ= -4.0443 ZZZX= -4.1436 ZZZY= 0.3800 XXYY= -212.1476 XXZZ= -185.0129 YYZZ= -117.4257 XXYZ= -4.0963 YYXZ= 2.6249 ZZXY= 3.0143 N-N= 5.606591457159D+02 E-N=-7.801311076089D+03 KE= 2.790282927071D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013891526 0.001615476 0.008120822 2 6 0.024286214 -0.018669577 -0.025115087 3 6 0.005932183 0.005081521 0.010171748 4 6 -0.006100924 0.007530814 0.002038677 5 1 0.002971962 -0.002431988 0.000281455 6 1 0.000867765 -0.006418305 -0.000410421 7 1 0.006327821 -0.005057312 -0.000362244 8 6 0.002691051 0.000681554 -0.008672140 9 1 0.002490191 -0.000803624 0.004211120 10 1 0.000545029 -0.000649265 0.004720474 11 1 -0.001317058 -0.002744103 0.005213452 12 6 0.000110974 -0.006360532 0.004409760 13 1 0.003795799 0.001919188 -0.000426429 14 1 0.006259561 0.004635286 -0.000553925 15 1 0.002756779 0.003544692 -0.001616691 16 35 -0.024410387 0.017895644 0.006816008 17 1 -0.005309041 0.001467550 0.004085648 18 1 -0.001208172 0.000193534 -0.004298127 19 1 -0.003847295 -0.000829171 -0.004825972 20 1 -0.002950926 -0.000601382 -0.003788128 ------------------------------------------------------------------- Cartesian Forces: Max 0.025115087 RMS 0.007785235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039561189 RMS 0.007754455 Search for a local minimum. Step number 1 out of a maximum of 110 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 0.00237 0.00237 Eigenvalues --- 0.04556 0.04739 0.04739 0.04739 0.05255 Eigenvalues --- 0.05720 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.08673 0.14387 Eigenvalues --- 0.14387 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16074 0.17771 Eigenvalues --- 0.23246 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-3.23723461D-02 EMin= 2.36824121D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.889 Iteration 1 RMS(Cart)= 0.14602733 RMS(Int)= 0.00633441 Iteration 2 RMS(Cart)= 0.00767443 RMS(Int)= 0.00156223 Iteration 3 RMS(Cart)= 0.00003627 RMS(Int)= 0.00156204 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00156204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00479 0.00000 0.01342 0.01342 2.92359 R2 2.05980 0.00257 0.00000 0.00601 0.00601 2.06581 R3 2.05980 -0.00088 0.00000 -0.00205 -0.00205 2.05775 R4 2.05980 0.00036 0.00000 0.00084 0.00084 2.06064 R5 2.91018 0.03210 0.00000 0.08983 0.08983 3.00001 R6 3.60938 0.02840 0.00000 0.12012 0.12012 3.72950 R7 2.05980 0.00266 0.00000 0.00622 0.00622 2.06602 R8 2.91018 0.00661 0.00000 0.01850 0.01850 2.92868 R9 2.91018 0.00547 0.00000 0.01532 0.01532 2.92550 R10 2.91018 0.00854 0.00000 0.02389 0.02389 2.93407 R11 2.05980 0.00289 0.00000 0.00675 0.00675 2.06655 R12 2.05980 0.00470 0.00000 0.01098 0.01098 2.07078 R13 2.05980 0.00036 0.00000 0.00084 0.00084 2.06064 R14 2.05980 0.00375 0.00000 0.00876 0.00876 2.06856 R15 2.05980 0.00079 0.00000 0.00184 0.00184 2.06164 R16 2.05980 0.00460 0.00000 0.01074 0.01074 2.07055 R17 2.05980 0.00344 0.00000 0.00804 0.00804 2.06784 R18 2.05980 0.00055 0.00000 0.00129 0.00129 2.06110 R19 2.05980 0.00105 0.00000 0.00245 0.00245 2.06225 A1 1.91063 0.00245 0.00000 0.00660 0.00658 1.91721 A2 1.91063 0.00680 0.00000 0.03420 0.03377 1.94440 A3 1.91063 0.00411 0.00000 0.02092 0.02052 1.93115 A4 1.91063 -0.00555 0.00000 -0.02952 -0.02957 1.88106 A5 1.91063 -0.00459 0.00000 -0.02677 -0.02675 1.88388 A6 1.91063 -0.00322 0.00000 -0.00543 -0.00619 1.90445 A7 1.91063 0.03956 0.00000 0.16258 0.15918 2.06982 A8 1.91063 -0.01833 0.00000 -0.04659 -0.05715 1.85348 A9 1.91063 -0.00972 0.00000 -0.04628 -0.04592 1.86471 A10 1.91063 0.00300 0.00000 0.05605 0.05374 1.96438 A11 1.91063 -0.01464 0.00000 -0.05484 -0.05190 1.85874 A12 1.91063 0.00013 0.00000 -0.07092 -0.07328 1.83735 A13 1.91063 -0.00047 0.00000 0.00374 0.00298 1.91361 A14 1.91063 -0.00217 0.00000 -0.01017 -0.01028 1.90036 A15 1.91063 0.00909 0.00000 0.07829 0.07849 1.98913 A16 1.91063 -0.00156 0.00000 -0.04033 -0.04084 1.86979 A17 1.91063 -0.00242 0.00000 -0.01298 -0.01461 1.89602 A18 1.91063 -0.00247 0.00000 -0.01854 -0.01944 1.89119 A19 1.91063 0.00033 0.00000 -0.00255 -0.00250 1.90813 A20 1.91063 0.00465 0.00000 0.02295 0.02242 1.93305 A21 1.91063 0.00994 0.00000 0.04855 0.04801 1.95864 A22 1.91063 -0.00372 0.00000 -0.02244 -0.02236 1.88827 A23 1.91063 -0.00582 0.00000 -0.02975 -0.02975 1.88089 A24 1.91063 -0.00538 0.00000 -0.01676 -0.01777 1.89286 A25 1.91063 0.00259 0.00000 0.01108 0.01096 1.92159 A26 1.91063 0.00562 0.00000 0.02734 0.02709 1.93772 A27 1.91063 0.00391 0.00000 0.01759 0.01741 1.92804 A28 1.91063 -0.00387 0.00000 -0.01689 -0.01709 1.89355 A29 1.91063 -0.00389 0.00000 -0.02073 -0.02077 1.88986 A30 1.91063 -0.00436 0.00000 -0.01840 -0.01870 1.89193 A31 1.91063 0.00037 0.00000 -0.00252 -0.00245 1.90819 A32 1.91063 0.00914 0.00000 0.04388 0.04335 1.95399 A33 1.91063 0.00521 0.00000 0.02660 0.02606 1.93669 A34 1.91063 -0.00596 0.00000 -0.03262 -0.03254 1.87809 A35 1.91063 -0.00356 0.00000 -0.01978 -0.01972 1.89092 A36 1.91063 -0.00519 0.00000 -0.01557 -0.01661 1.89403 D1 3.14159 -0.00557 0.00000 -0.04599 -0.04515 3.09644 D2 -1.04720 0.01111 0.00000 0.09369 0.09125 -0.95595 D3 1.04720 -0.00592 0.00000 -0.05003 -0.04848 0.99871 D4 -1.04720 -0.00670 0.00000 -0.05716 -0.05649 -1.10369 D5 1.04720 0.00998 0.00000 0.08253 0.07992 1.12712 D6 3.14159 -0.00704 0.00000 -0.06120 -0.05982 3.08178 D7 1.04720 -0.00396 0.00000 -0.03005 -0.02899 1.01820 D8 3.14159 0.01271 0.00000 0.10963 0.10741 -3.03418 D9 -1.04720 -0.00431 0.00000 -0.03410 -0.03232 -1.07952 D10 -1.04720 -0.00187 0.00000 -0.00700 -0.00427 -1.05147 D11 3.14159 0.00165 0.00000 0.04634 0.04962 -3.09197 D12 1.04720 0.00044 0.00000 0.02734 0.03067 1.07787 D13 3.14159 -0.00548 0.00000 -0.08382 -0.08754 3.05405 D14 1.04720 -0.00196 0.00000 -0.03048 -0.03364 1.01356 D15 -1.04720 -0.00317 0.00000 -0.04949 -0.05259 -1.09979 D16 1.04720 0.00149 0.00000 0.00229 0.00212 1.04931 D17 -1.04720 0.00501 0.00000 0.05563 0.05601 -0.99118 D18 3.14159 0.00380 0.00000 0.03662 0.03706 -3.10453 D19 3.14159 0.00537 0.00000 0.06259 0.06239 -3.07920 D20 -1.04720 0.00386 0.00000 0.04760 0.04710 -1.00010 D21 1.04720 0.00621 0.00000 0.07086 0.07091 1.11811 D22 -1.04720 0.00148 0.00000 0.02772 0.02762 -1.01958 D23 1.04720 -0.00004 0.00000 0.01273 0.01232 1.05952 D24 3.14159 0.00231 0.00000 0.03599 0.03613 -3.10546 D25 1.04720 -0.00399 0.00000 -0.02764 -0.02728 1.01992 D26 3.14159 -0.00550 0.00000 -0.04263 -0.04257 3.09902 D27 -1.04720 -0.00315 0.00000 -0.01937 -0.01876 -1.06596 D28 3.14159 -0.00423 0.00000 -0.04250 -0.04232 3.09927 D29 -1.04720 -0.00395 0.00000 -0.03966 -0.03947 -1.08667 D30 1.04720 -0.00344 0.00000 -0.03467 -0.03439 1.01281 D31 1.04720 -0.00138 0.00000 -0.01614 -0.01617 1.03103 D32 3.14159 -0.00109 0.00000 -0.01330 -0.01332 3.12827 D33 -1.04720 -0.00059 0.00000 -0.00832 -0.00824 -1.05543 D34 -1.04720 0.00406 0.00000 0.03581 0.03555 -1.01165 D35 1.04720 0.00434 0.00000 0.03865 0.03840 1.08559 D36 3.14159 0.00485 0.00000 0.04364 0.04348 -3.09811 D37 -3.14159 -0.00104 0.00000 -0.01804 -0.01808 3.12351 D38 -1.04720 -0.00251 0.00000 -0.03266 -0.03299 -1.08019 D39 1.04720 -0.00008 0.00000 -0.00857 -0.00833 1.03887 D40 -1.04720 0.00247 0.00000 0.02653 0.02653 -1.02067 D41 1.04720 0.00100 0.00000 0.01191 0.01162 1.05882 D42 3.14159 0.00343 0.00000 0.03600 0.03628 -3.10531 D43 1.04720 -0.00243 0.00000 -0.04217 -0.04212 1.00507 D44 3.14159 -0.00391 0.00000 -0.05679 -0.05703 3.08456 D45 -1.04720 -0.00148 0.00000 -0.03270 -0.03237 -1.07957 Item Value Threshold Converged? Maximum Force 0.039561 0.000450 NO RMS Force 0.007754 0.000300 NO Maximum Displacement 0.578872 0.001800 NO RMS Displacement 0.145317 0.001200 NO Predicted change in Energy=-1.890591D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.190075 -0.020264 -0.067650 2 6 0 0.015725 0.018885 1.465201 3 6 0 1.498336 0.036508 2.032501 4 6 0 2.246657 -1.240961 1.574317 5 1 0 3.245316 -1.254816 2.019727 6 1 0 1.713972 -2.141219 1.900790 7 1 0 2.364808 -1.283556 0.491128 8 6 0 1.443357 0.002746 3.579262 9 1 0 2.457064 -0.029223 3.991089 10 1 0 0.937885 0.886061 3.972296 11 1 0 0.904062 -0.886482 3.924168 12 6 0 2.324622 1.277678 1.599547 13 1 0 3.322382 1.222087 2.045392 14 1 0 2.449235 1.327266 0.517140 15 1 0 1.848915 2.200288 1.936331 16 35 0 -1.066064 1.530887 2.127434 17 1 0 -0.461667 -0.876674 1.871838 18 1 0 -1.257404 -0.074876 -0.297573 19 1 0 0.207505 0.874059 -0.544988 20 1 0 0.291558 -0.898866 -0.497948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547100 0.000000 3 C 2.695290 1.587538 0.000000 4 C 3.181795 2.564406 1.549789 0.000000 5 H 4.205136 3.515689 2.172469 1.093573 0.000000 6 H 3.463899 2.782055 2.192337 1.095812 1.773379 7 H 2.904405 2.857160 2.206621 1.090446 1.764295 8 C 3.996072 2.551009 1.548106 2.492370 2.694563 9 H 4.845698 3.513199 2.181639 2.711710 2.451467 10 H 4.291257 2.808541 2.190582 3.462284 3.704068 11 H 4.228721 2.766831 2.187117 2.729473 3.040401 12 C 3.284494 2.633175 1.552642 2.519972 2.727225 13 H 4.283192 3.566272 2.175524 2.728681 2.478234 14 H 3.020558 2.921070 2.206033 2.784682 3.091708 15 H 3.619982 2.888090 2.194104 3.483022 3.727550 16 Br 2.826980 1.973567 2.969567 4.354676 5.134173 17 H 2.137478 1.093290 2.168254 2.748862 3.729153 18 H 1.093178 2.176470 3.610507 4.140311 5.199676 19 H 1.088915 2.192935 3.001864 3.622555 4.509786 20 H 1.090444 2.184561 2.955404 2.869447 3.897444 6 7 8 9 10 6 H 0.000000 7 H 1.773787 0.000000 8 C 2.736254 3.469902 0.000000 9 H 3.063016 3.719085 1.094635 0.000000 10 H 3.749383 4.343027 1.090973 1.773697 0.000000 11 H 2.514831 3.751961 1.095685 1.775159 1.773519 12 C 3.486043 2.791081 2.514229 2.728553 2.776029 13 H 3.730914 3.100151 2.714827 2.469877 3.084104 14 H 3.805981 2.612317 3.484643 3.729403 3.796965 15 H 4.343748 3.806826 2.773606 3.092345 2.588885 16 Br 4.611326 4.729637 3.277226 4.280138 2.799130 17 H 2.516608 3.171888 2.705141 3.705184 3.078620 18 H 4.234578 3.899151 4.725462 5.673798 4.896374 19 H 4.164514 3.222235 4.392716 5.143193 4.575965 20 H 3.052973 2.329082 4.331650 5.059363 4.856623 11 12 13 14 15 11 H 0.000000 12 C 3.479288 0.000000 13 H 3.718083 1.094254 0.000000 14 H 4.346963 1.090685 1.763236 0.000000 15 H 3.791094 1.091297 1.771969 1.771060 0.000000 16 Br 3.599073 3.440861 4.400062 3.871929 2.996952 17 H 2.465232 3.532531 4.330582 3.894343 3.848459 18 H 4.811834 4.273099 5.305284 4.045853 4.451507 19 H 4.853664 3.040415 4.066159 2.521679 3.257307 20 H 4.464351 3.642826 4.489200 3.262152 4.237432 16 17 18 19 20 16 Br 0.000000 17 H 2.495390 0.000000 18 H 2.914746 2.445900 0.000000 19 H 3.032366 3.058416 1.762853 0.000000 20 H 3.826156 2.486710 1.765898 1.775540 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072414 2.097739 0.017391 2 6 0 0.067403 0.632593 -0.459384 3 6 0 1.338428 -0.198758 0.002814 4 6 0 2.627864 0.497024 -0.502248 5 1 0 3.495971 -0.112558 -0.236349 6 1 0 2.608193 0.607190 -1.592330 7 1 0 2.765268 1.483383 -0.058077 8 6 0 1.287895 -1.598882 -0.655769 9 1 0 2.178481 -2.174593 -0.384401 10 1 0 0.405724 -2.152540 -0.331026 11 1 0 1.256780 -1.508008 -1.747236 12 6 0 1.445087 -0.385235 1.540523 13 1 0 2.333124 -0.981061 1.772416 14 1 0 1.542334 0.568225 2.061149 15 1 0 0.569959 -0.906404 1.932267 16 35 0 -1.630485 -0.261078 0.002676 17 1 0 0.092383 0.656128 -1.552135 18 1 0 -0.968871 2.546103 -0.418927 19 1 0 -0.165164 2.155994 1.100784 20 1 0 0.787197 2.688977 -0.299744 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6026940 1.1058470 0.9524251 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 543.8133738064 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.39D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998928 -0.031402 -0.014700 -0.030670 Ang= -5.31 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.18902005 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003521728 0.002439984 0.010301109 2 6 0.015116315 -0.012814984 -0.011000082 3 6 -0.002042703 0.005681316 0.000573935 4 6 -0.007824877 0.003024535 -0.000255820 5 1 0.000720063 -0.000586014 0.000677716 6 1 0.000627838 -0.001582667 -0.000429182 7 1 0.000547544 -0.000466848 -0.003280242 8 6 -0.001784921 0.000027381 -0.004965510 9 1 0.000494868 -0.000458983 0.000462839 10 1 -0.000665939 0.000728127 0.001479126 11 1 -0.000259139 -0.000354809 0.001624644 12 6 -0.007749002 -0.005991954 0.001411648 13 1 0.000666632 0.000325025 0.000412443 14 1 -0.000178111 0.000318767 -0.003728037 15 1 -0.001203600 0.002020096 0.000058450 16 35 -0.002245684 0.005580356 0.004722223 17 1 -0.002320378 0.002489432 0.004148259 18 1 -0.000023626 -0.000067431 0.000836795 19 1 0.001997478 0.002379347 -0.001910428 20 1 0.002605516 -0.002690676 -0.001139887 ------------------------------------------------------------------- Cartesian Forces: Max 0.015116315 RMS 0.004144157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019506661 RMS 0.003178225 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.81D-03 DEPred=-1.89D-02 R= 4.66D-01 Trust test= 4.66D-01 RLast= 4.28D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00239 Eigenvalues --- 0.03644 0.04123 0.04674 0.05195 0.05322 Eigenvalues --- 0.05342 0.05392 0.05474 0.05571 0.05606 Eigenvalues --- 0.05620 0.05624 0.06301 0.10264 0.14282 Eigenvalues --- 0.14471 0.15509 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16137 0.17004 0.18486 Eigenvalues --- 0.24777 0.28438 0.28519 0.28519 0.28519 Eigenvalues --- 0.34057 0.34690 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.38806 RFO step: Lambda=-2.41015874D-03 EMin= 2.36725473D-03 Quartic linear search produced a step of -0.25174. Iteration 1 RMS(Cart)= 0.05282667 RMS(Int)= 0.00080859 Iteration 2 RMS(Cart)= 0.00113242 RMS(Int)= 0.00031671 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00031671 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92359 -0.00916 -0.00338 -0.01896 -0.02234 2.90126 R2 2.06581 -0.00014 -0.00151 0.00188 0.00036 2.06617 R3 2.05775 0.00352 0.00052 0.00675 0.00726 2.06502 R4 2.06064 0.00376 -0.00021 0.00832 0.00811 2.06875 R5 3.00001 -0.01951 -0.02261 -0.01838 -0.04100 2.95901 R6 3.72950 0.00709 -0.03024 0.07077 0.04053 3.77003 R7 2.06602 0.00052 -0.00156 0.00337 0.00180 2.06782 R8 2.92868 -0.00221 -0.00466 0.00091 -0.00374 2.92493 R9 2.92550 -0.00132 -0.00386 0.00207 -0.00179 2.92371 R10 2.93407 -0.00665 -0.00601 -0.00868 -0.01469 2.91938 R11 2.06655 0.00094 -0.00170 0.00446 0.00276 2.06931 R12 2.07078 0.00087 -0.00276 0.00584 0.00307 2.07386 R13 2.06064 0.00334 -0.00021 0.00742 0.00721 2.06785 R14 2.06856 0.00065 -0.00221 0.00457 0.00237 2.07093 R15 2.06164 0.00143 -0.00046 0.00371 0.00324 2.06488 R16 2.07055 0.00092 -0.00270 0.00588 0.00317 2.07372 R17 2.06784 0.00076 -0.00202 0.00454 0.00251 2.07036 R18 2.06110 0.00370 -0.00033 0.00835 0.00802 2.06912 R19 2.06225 0.00225 -0.00062 0.00568 0.00507 2.06732 A1 1.91721 -0.00095 -0.00166 -0.00008 -0.00174 1.91548 A2 1.94440 0.00069 -0.00850 0.01399 0.00560 1.95000 A3 1.93115 -0.00079 -0.00517 0.00172 -0.00334 1.92781 A4 1.88106 0.00054 0.00744 -0.00456 0.00289 1.88395 A5 1.88388 0.00094 0.00674 -0.00369 0.00304 1.88692 A6 1.90445 -0.00039 0.00156 -0.00813 -0.00638 1.89807 A7 2.06982 -0.01121 -0.04007 0.01433 -0.02516 2.04466 A8 1.85348 0.00745 0.01439 -0.00631 0.01006 1.86354 A9 1.86471 0.00508 0.01156 0.02566 0.03725 1.90196 A10 1.96438 -0.00116 -0.01353 -0.00906 -0.02226 1.94212 A11 1.85874 0.00356 0.01306 0.00180 0.01441 1.87315 A12 1.83735 -0.00282 0.01845 -0.03006 -0.01116 1.82620 A13 1.91361 -0.00248 -0.00075 -0.02874 -0.02947 1.88415 A14 1.90036 0.00195 0.00259 0.00598 0.00909 1.90945 A15 1.98913 -0.00350 -0.01976 -0.01597 -0.03586 1.95327 A16 1.86979 0.00060 0.01028 0.01495 0.02510 1.89489 A17 1.89602 0.00276 0.00368 0.01004 0.01284 1.90887 A18 1.89119 0.00094 0.00489 0.01619 0.02100 1.91219 A19 1.90813 0.00005 0.00063 -0.00080 -0.00019 1.90794 A20 1.93305 0.00204 -0.00564 0.01713 0.01159 1.94464 A21 1.95864 0.00013 -0.01208 0.01672 0.00475 1.96339 A22 1.88827 -0.00109 0.00563 -0.01249 -0.00688 1.88139 A23 1.88089 -0.00018 0.00749 -0.01134 -0.00386 1.87703 A24 1.89286 -0.00106 0.00447 -0.01106 -0.00637 1.88649 A25 1.92159 -0.00024 -0.00276 0.00204 -0.00069 1.92091 A26 1.93772 0.00120 -0.00682 0.01520 0.00842 1.94613 A27 1.92804 0.00171 -0.00438 0.01374 0.00938 1.93742 A28 1.89355 -0.00047 0.00430 -0.00806 -0.00371 1.88983 A29 1.88986 -0.00095 0.00523 -0.01251 -0.00726 1.88260 A30 1.89193 -0.00135 0.00471 -0.01166 -0.00693 1.88501 A31 1.90819 0.00059 0.00062 0.00404 0.00462 1.91281 A32 1.95399 -0.00047 -0.01091 0.01148 0.00069 1.95468 A33 1.93669 0.00011 -0.00656 0.00804 0.00160 1.93830 A34 1.87809 0.00020 0.00819 -0.00780 0.00036 1.87846 A35 1.89092 -0.00012 0.00496 -0.00538 -0.00044 1.89047 A36 1.89403 -0.00030 0.00418 -0.01144 -0.00700 1.88702 D1 3.09644 0.00150 0.01137 0.00614 0.01733 3.11376 D2 -0.95595 -0.00216 -0.02297 -0.00086 -0.02337 -0.97932 D3 0.99871 0.00017 0.01221 -0.02651 -0.01458 0.98414 D4 -1.10369 0.00198 0.01422 0.00928 0.02336 -1.08032 D5 1.12712 -0.00167 -0.02012 0.00228 -0.01734 1.10978 D6 3.08178 0.00066 0.01506 -0.02337 -0.00854 3.07324 D7 1.01820 0.00142 0.00730 0.00968 0.01674 1.03495 D8 -3.03418 -0.00223 -0.02704 0.00268 -0.02395 -3.05813 D9 -1.07952 0.00009 0.00814 -0.02297 -0.01516 -1.09468 D10 -1.05147 -0.00013 0.00108 0.03790 0.03812 -1.01335 D11 -3.09197 -0.00056 -0.01249 0.03272 0.01962 -3.07235 D12 1.07787 -0.00084 -0.00772 0.01829 0.01028 1.08815 D13 3.05405 0.00014 0.02204 0.04294 0.06534 3.11939 D14 1.01356 -0.00029 0.00847 0.03777 0.04684 1.06039 D15 -1.09979 -0.00057 0.01324 0.02333 0.03750 -1.06229 D16 1.04931 0.00201 -0.00053 0.08266 0.08181 1.13113 D17 -0.99118 0.00158 -0.01410 0.07749 0.06331 -0.92787 D18 -3.10453 0.00130 -0.00933 0.06305 0.05398 -3.05055 D19 -3.07920 -0.00171 -0.01571 -0.01083 -0.02650 -3.10570 D20 -1.00010 -0.00178 -0.01186 -0.01623 -0.02799 -1.02809 D21 1.11811 -0.00160 -0.01785 -0.00669 -0.02455 1.09356 D22 -1.01958 -0.00039 -0.00695 -0.01070 -0.01780 -1.03738 D23 1.05952 -0.00046 -0.00310 -0.01611 -0.01929 1.04023 D24 -3.10546 -0.00028 -0.00910 -0.00656 -0.01585 -3.12131 D25 1.01992 0.00246 0.00687 0.02148 0.02844 1.04836 D26 3.09902 0.00239 0.01072 0.01608 0.02695 3.12597 D27 -1.06596 0.00256 0.00472 0.02563 0.03039 -1.03557 D28 3.09927 0.00015 0.01065 -0.01276 -0.00213 3.09714 D29 -1.08667 0.00018 0.00994 -0.01167 -0.00178 -1.08845 D30 1.01281 0.00040 0.00866 -0.00722 0.00139 1.01420 D31 1.03103 0.00171 0.00407 0.00978 0.01384 1.04487 D32 3.12827 0.00174 0.00335 0.01087 0.01419 -3.14072 D33 -1.05543 0.00197 0.00207 0.01531 0.01737 -1.03807 D34 -1.01165 -0.00232 -0.00895 -0.01825 -0.02714 -1.03879 D35 1.08559 -0.00230 -0.00967 -0.01717 -0.02678 1.05881 D36 -3.09811 -0.00207 -0.01095 -0.01272 -0.02361 -3.12172 D37 3.12351 0.00138 0.00455 0.01957 0.02415 -3.13552 D38 -1.08019 0.00172 0.00830 0.01969 0.02810 -1.05209 D39 1.03887 0.00109 0.00210 0.01868 0.02073 1.05960 D40 -1.02067 -0.00217 -0.00668 -0.02099 -0.02782 -1.04848 D41 1.05882 -0.00183 -0.00293 -0.02087 -0.02387 1.03495 D42 -3.10531 -0.00246 -0.00913 -0.02188 -0.03124 -3.13655 D43 1.00507 0.00052 0.01060 0.01076 0.02149 1.02656 D44 3.08456 0.00086 0.01436 0.01088 0.02543 3.10999 D45 -1.07957 0.00023 0.00815 0.00987 0.01807 -1.06151 Item Value Threshold Converged? Maximum Force 0.019507 0.000450 NO RMS Force 0.003178 0.000300 NO Maximum Displacement 0.198904 0.001800 NO RMS Displacement 0.053300 0.001200 NO Predicted change in Energy=-1.779911D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124369 -0.039092 -0.045149 2 6 0 0.032598 0.017180 1.481047 3 6 0 1.491648 0.033704 2.049169 4 6 0 2.215000 -1.237790 1.543429 5 1 0 3.227958 -1.267491 1.958311 6 1 0 1.694466 -2.149243 1.863846 7 1 0 2.304219 -1.262980 0.453101 8 6 0 1.441869 -0.009674 3.594920 9 1 0 2.458389 -0.044270 4.002918 10 1 0 0.937990 0.869243 4.004288 11 1 0 0.907517 -0.901374 3.946408 12 6 0 2.274339 1.284629 1.591788 13 1 0 3.288770 1.254597 2.004502 14 1 0 2.361342 1.338031 0.501628 15 1 0 1.788661 2.201100 1.939618 16 35 0 -1.006595 1.600279 2.108704 17 1 0 -0.479555 -0.842734 1.923327 18 1 0 -1.185500 -0.074110 -0.306365 19 1 0 0.312761 0.837597 -0.529355 20 1 0 0.354681 -0.938074 -0.446135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535278 0.000000 3 C 2.646314 1.565842 0.000000 4 C 3.071335 2.518277 1.547807 0.000000 5 H 4.094009 3.476849 2.171666 1.095031 0.000000 6 H 3.377152 2.757124 2.200168 1.097438 1.771442 7 H 2.764814 2.802810 2.211129 1.094261 1.766060 8 C 3.962836 2.540713 1.547161 2.512890 2.729598 9 H 4.801823 3.499724 2.181239 2.744597 2.503781 10 H 4.283879 2.812915 2.197079 3.482265 3.741070 11 H 4.211988 2.772586 2.194334 2.756266 3.077502 12 C 3.191489 2.577614 1.544867 2.523580 2.749008 13 H 4.186194 3.522480 2.173067 2.752738 2.523244 14 H 2.893819 2.850781 2.202843 2.782376 3.108326 15 H 3.552104 2.839638 2.190392 3.487792 3.755402 16 Br 2.846918 1.995013 2.949393 4.330456 5.116459 17 H 2.155666 1.094242 2.160932 2.749731 3.731929 18 H 1.093370 2.164934 3.567532 4.042188 5.102109 19 H 1.092759 2.189359 2.946999 3.496023 4.372442 20 H 1.094736 2.174920 2.909224 2.740251 3.761062 6 7 8 9 10 6 H 0.000000 7 H 1.774108 0.000000 8 C 2.763726 3.490766 0.000000 9 H 3.096792 3.756357 1.095889 0.000000 10 H 3.776905 4.361638 1.092690 1.773731 0.000000 11 H 2.552163 3.779514 1.097363 1.772858 1.771825 12 C 3.493100 2.790665 2.526017 2.759238 2.789002 13 H 3.761346 3.116790 2.745697 2.523936 3.110275 14 H 3.802820 2.602090 3.497169 3.765529 3.809767 15 H 4.352022 3.804652 2.783488 3.122087 2.600066 16 Br 4.627592 4.679825 3.285691 4.277698 2.812306 17 H 2.537099 3.176093 2.679568 3.686971 3.044782 18 H 4.160552 3.764085 4.703960 5.643468 4.897025 19 H 4.069120 3.056722 4.359174 5.091454 4.576662 20 H 2.932228 2.171379 4.286493 5.001853 4.838688 11 12 13 14 15 11 H 0.000000 12 C 3.491569 0.000000 13 H 3.753609 1.095585 0.000000 14 H 4.358332 1.094929 1.767969 0.000000 15 H 3.798548 1.093978 1.774938 1.772193 0.000000 16 Br 3.646814 3.336370 4.310512 3.740918 2.864093 17 H 2.453623 3.495644 4.313429 3.853266 3.796050 18 H 4.811566 4.173685 5.208135 3.902189 4.366538 19 H 4.838410 2.923504 3.930770 2.347348 3.183277 20 H 4.427348 3.574720 4.407074 3.178929 4.195536 16 17 18 19 20 16 Br 0.000000 17 H 2.506082 0.000000 18 H 2.944171 2.461842 0.000000 19 H 3.046595 3.076838 1.767971 0.000000 20 H 3.850131 2.513840 1.771476 1.778114 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040384 2.078047 -0.011571 2 6 0 0.109597 0.620998 -0.490419 3 6 0 1.321409 -0.237475 0.005966 4 6 0 2.622938 0.471766 -0.439796 5 1 0 3.485793 -0.129832 -0.135405 6 1 0 2.662858 0.587723 -1.530361 7 1 0 2.735645 1.462229 0.011522 8 6 0 1.268696 -1.633649 -0.658584 9 1 0 2.137326 -2.228153 -0.353595 10 1 0 0.364443 -2.178002 -0.375778 11 1 0 1.285707 -1.549473 -1.752581 12 6 0 1.324713 -0.395893 1.542686 13 1 0 2.189038 -0.995726 1.848382 14 1 0 1.393565 0.569689 2.054330 15 1 0 0.417131 -0.899841 1.887820 16 35 0 -1.627962 -0.228783 -0.001706 17 1 0 0.126404 0.606452 -1.584435 18 1 0 -0.831975 2.570040 -0.450196 19 1 0 -0.047870 2.142769 1.075694 20 1 0 0.934187 2.626762 -0.325379 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6181143 1.1247840 0.9675505 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.1074073206 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999893 0.002726 0.008584 0.011497 Ang= 1.67 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19135929 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088854 0.001012341 0.004852224 2 6 0.008690117 -0.006833581 -0.004789322 3 6 -0.004190066 0.003992798 -0.001882768 4 6 -0.001386380 0.000837320 0.001371950 5 1 0.000390404 -0.000747569 0.000425083 6 1 0.000139122 0.000019036 -0.000210752 7 1 0.000619157 0.000479327 0.000161618 8 6 0.001129548 -0.000741714 -0.003138966 9 1 0.000103074 -0.000234282 0.000224103 10 1 -0.000193211 0.000294832 -0.000176929 11 1 0.000105844 0.000055985 -0.000010045 12 6 -0.001217036 -0.002461328 0.001656344 13 1 0.000379432 0.000536318 -0.000136658 14 1 0.000031201 -0.000307116 -0.000493842 15 1 -0.000131340 -0.000123765 -0.000166007 16 35 -0.002537360 0.001646092 0.002104227 17 1 -0.002488949 0.002582136 0.001064324 18 1 0.000218650 0.000016659 -0.000292061 19 1 0.000467666 0.000321179 -0.000231067 20 1 -0.000041020 -0.000344669 -0.000331457 ------------------------------------------------------------------- Cartesian Forces: Max 0.008690117 RMS 0.002098737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004762685 RMS 0.000972604 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.34D-03 DEPred=-1.78D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-01 DXNew= 5.0454D-01 6.8246D-01 Trust test= 1.31D+00 RLast= 2.27D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00238 0.00263 Eigenvalues --- 0.03297 0.04413 0.04733 0.05125 0.05258 Eigenvalues --- 0.05351 0.05381 0.05409 0.05541 0.05575 Eigenvalues --- 0.05590 0.05619 0.06154 0.10284 0.14114 Eigenvalues --- 0.14677 0.15293 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16096 0.16484 0.16554 0.17886 Eigenvalues --- 0.24411 0.27621 0.28519 0.28519 0.28595 Eigenvalues --- 0.30742 0.34693 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34826 0.35597 RFO step: Lambda=-1.24706830D-03 EMin= 2.35804255D-03 Quartic linear search produced a step of 0.12379. Iteration 1 RMS(Cart)= 0.06009319 RMS(Int)= 0.00147033 Iteration 2 RMS(Cart)= 0.00201391 RMS(Int)= 0.00006929 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00006928 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90126 -0.00409 -0.00277 -0.01854 -0.02131 2.87995 R2 2.06617 -0.00014 0.00005 -0.00028 -0.00024 2.06593 R3 2.06502 0.00054 0.00090 0.00245 0.00335 2.06836 R4 2.06875 0.00038 0.00100 0.00204 0.00305 2.07180 R5 2.95901 -0.00476 -0.00508 -0.02132 -0.02639 2.93262 R6 3.77003 0.00329 0.00502 0.02720 0.03222 3.80225 R7 2.06782 -0.00043 0.00022 -0.00114 -0.00092 2.06690 R8 2.92493 -0.00116 -0.00046 -0.00469 -0.00515 2.91978 R9 2.92371 -0.00312 -0.00022 -0.01265 -0.01287 2.91084 R10 2.91938 -0.00263 -0.00182 -0.01163 -0.01344 2.90593 R11 2.06931 0.00054 0.00034 0.00222 0.00256 2.07187 R12 2.07386 -0.00014 0.00038 0.00007 0.00045 2.07431 R13 2.06785 -0.00012 0.00089 0.00029 0.00118 2.06904 R14 2.07093 0.00019 0.00029 0.00108 0.00138 2.07231 R15 2.06488 0.00026 0.00040 0.00121 0.00161 2.06649 R16 2.07372 -0.00011 0.00039 0.00019 0.00058 2.07430 R17 2.07036 0.00029 0.00031 0.00138 0.00170 2.07205 R18 2.06912 0.00049 0.00099 0.00241 0.00340 2.07252 R19 2.06732 -0.00010 0.00063 0.00018 0.00080 2.06812 A1 1.91548 0.00045 -0.00022 0.00391 0.00369 1.91916 A2 1.95000 -0.00018 0.00069 -0.00056 0.00013 1.95012 A3 1.92781 0.00024 -0.00041 0.00131 0.00090 1.92871 A4 1.88395 -0.00008 0.00036 0.00000 0.00035 1.88430 A5 1.88692 -0.00033 0.00038 -0.00205 -0.00168 1.88524 A6 1.89807 -0.00011 -0.00079 -0.00274 -0.00353 1.89454 A7 2.04466 -0.00116 -0.00311 0.00083 -0.00259 2.04207 A8 1.86354 0.00091 0.00125 -0.00070 0.00048 1.86402 A9 1.90196 0.00063 0.00461 0.01879 0.02305 1.92501 A10 1.94212 -0.00006 -0.00276 -0.00796 -0.01068 1.93144 A11 1.87315 0.00149 0.00178 0.02313 0.02461 1.89776 A12 1.82620 -0.00194 -0.00138 -0.03870 -0.03989 1.78631 A13 1.88415 0.00036 -0.00365 0.00133 -0.00233 1.88182 A14 1.90945 0.00019 0.00113 0.00271 0.00390 1.91334 A15 1.95327 -0.00020 -0.00444 0.00008 -0.00438 1.94888 A16 1.89489 -0.00083 0.00311 -0.00912 -0.00604 1.88885 A17 1.90887 0.00018 0.00159 0.00179 0.00323 1.91209 A18 1.91219 0.00028 0.00260 0.00282 0.00539 1.91758 A19 1.90794 0.00066 -0.00002 0.00437 0.00434 1.91228 A20 1.94464 0.00021 0.00143 0.00311 0.00454 1.94918 A21 1.96339 -0.00030 0.00059 -0.00087 -0.00029 1.96310 A22 1.88139 -0.00050 -0.00085 -0.00495 -0.00581 1.87558 A23 1.87703 -0.00026 -0.00048 -0.00315 -0.00363 1.87340 A24 1.88649 0.00015 -0.00079 0.00103 0.00023 1.88671 A25 1.92091 0.00031 -0.00008 0.00276 0.00267 1.92358 A26 1.94613 -0.00045 0.00104 -0.00221 -0.00117 1.94496 A27 1.93742 0.00004 0.00116 0.00105 0.00220 1.93962 A28 1.88983 0.00013 -0.00046 0.00103 0.00057 1.89040 A29 1.88260 -0.00019 -0.00090 -0.00224 -0.00314 1.87946 A30 1.88501 0.00016 -0.00086 -0.00045 -0.00131 1.88369 A31 1.91281 0.00102 0.00057 0.00916 0.00973 1.92254 A32 1.95468 -0.00060 0.00009 -0.00484 -0.00476 1.94992 A33 1.93830 -0.00017 0.00020 -0.00099 -0.00081 1.93749 A34 1.87846 -0.00022 0.00005 -0.00166 -0.00161 1.87685 A35 1.89047 -0.00024 -0.00005 0.00016 0.00009 1.89057 A36 1.88702 0.00021 -0.00087 -0.00185 -0.00273 1.88429 D1 3.11376 0.00069 0.00214 0.05333 0.05554 -3.11388 D2 -0.97932 0.00053 -0.00289 0.04266 0.03977 -0.93955 D3 0.98414 -0.00097 -0.00180 0.00636 0.00449 0.98863 D4 -1.08032 0.00077 0.00289 0.05556 0.05852 -1.02181 D5 1.10978 0.00060 -0.00215 0.04489 0.04275 1.15253 D6 3.07324 -0.00089 -0.00106 0.00859 0.00747 3.08071 D7 1.03495 0.00067 0.00207 0.05260 0.05474 1.08968 D8 -3.05813 0.00050 -0.00297 0.04193 0.03897 -3.01916 D9 -1.09468 -0.00099 -0.00188 0.00563 0.00369 -1.09099 D10 -1.01335 -0.00085 0.00472 -0.10198 -0.09735 -1.11070 D11 -3.07235 -0.00017 0.00243 -0.09334 -0.09094 3.11989 D12 1.08815 -0.00052 0.00127 -0.09884 -0.09754 0.99061 D13 3.11939 -0.00113 0.00809 -0.09478 -0.08682 3.03257 D14 1.06039 -0.00044 0.00580 -0.08614 -0.08041 0.97998 D15 -1.06229 -0.00079 0.00464 -0.09164 -0.08701 -1.14930 D16 1.13113 0.00038 0.01013 -0.05770 -0.04753 1.08359 D17 -0.92787 0.00106 0.00784 -0.04906 -0.04113 -0.96900 D18 -3.05055 0.00071 0.00668 -0.05456 -0.04773 -3.09828 D19 -3.10570 0.00035 -0.00328 0.09151 0.08821 -3.01749 D20 -1.02809 0.00028 -0.00347 0.09011 0.08663 -0.94146 D21 1.09356 0.00042 -0.00304 0.09308 0.09003 1.18359 D22 -1.03738 0.00032 -0.00220 0.09046 0.08824 -0.94914 D23 1.04023 0.00025 -0.00239 0.08906 0.08666 1.12689 D24 -3.12131 0.00039 -0.00196 0.09203 0.09006 -3.03125 D25 1.04836 0.00026 0.00352 0.08951 0.09305 1.14141 D26 3.12597 0.00020 0.00334 0.08811 0.09147 -3.06575 D27 -1.03557 0.00033 0.00376 0.09108 0.09487 -0.94070 D28 3.09714 -0.00006 -0.00026 -0.00802 -0.00829 3.08885 D29 -1.08845 0.00002 -0.00022 -0.00632 -0.00655 -1.09500 D30 1.01420 -0.00005 0.00017 -0.00767 -0.00751 1.00669 D31 1.04487 -0.00012 0.00171 -0.00592 -0.00421 1.04066 D32 -3.14072 -0.00004 0.00176 -0.00423 -0.00248 3.13999 D33 -1.03807 -0.00011 0.00215 -0.00558 -0.00343 -1.04150 D34 -1.03879 0.00000 -0.00336 -0.00431 -0.00766 -1.04644 D35 1.05881 0.00008 -0.00332 -0.00261 -0.00592 1.05289 D36 -3.12172 0.00001 -0.00292 -0.00396 -0.00687 -3.12860 D37 -3.13552 -0.00005 0.00299 -0.01845 -0.01546 3.13220 D38 -1.05209 -0.00004 0.00348 -0.01753 -0.01406 -1.06615 D39 1.05960 -0.00030 0.00257 -0.02395 -0.02138 1.03821 D40 -1.04848 0.00038 -0.00344 -0.01555 -0.01901 -1.06749 D41 1.03495 0.00040 -0.00295 -0.01463 -0.01762 1.01734 D42 -3.13655 0.00014 -0.00387 -0.02105 -0.02494 3.12170 D43 1.02656 -0.00035 0.00266 -0.02389 -0.02120 1.00536 D44 3.10999 -0.00034 0.00315 -0.02297 -0.01980 3.09019 D45 -1.06151 -0.00060 0.00224 -0.02938 -0.02712 -1.08863 Item Value Threshold Converged? Maximum Force 0.004763 0.000450 NO RMS Force 0.000973 0.000300 NO Maximum Displacement 0.192216 0.001800 NO RMS Displacement 0.060232 0.001200 NO Predicted change in Energy=-7.207641D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110258 0.011250 -0.034034 2 6 0 0.044227 -0.021328 1.481769 3 6 0 1.490147 0.021589 2.043724 4 6 0 2.218634 -1.256987 1.572740 5 1 0 3.200536 -1.319439 2.056510 6 1 0 1.660972 -2.163584 1.841056 7 1 0 2.386588 -1.268620 0.490873 8 6 0 1.447313 0.012102 3.583450 9 1 0 2.465233 -0.012026 3.990666 10 1 0 0.941679 0.899284 3.974699 11 1 0 0.916824 -0.872391 3.959135 12 6 0 2.254582 1.261077 1.549770 13 1 0 3.267921 1.271649 1.968465 14 1 0 2.348391 1.271365 0.457109 15 1 0 1.747174 2.181906 1.853631 16 35 0 -1.046293 1.504528 2.210420 17 1 0 -0.468137 -0.894056 1.896652 18 1 0 -1.170295 0.004595 -0.301357 19 1 0 0.341749 0.908520 -0.468311 20 1 0 0.359201 -0.869908 -0.486968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524003 0.000000 3 C 2.622686 1.551876 0.000000 4 C 3.100626 2.502634 1.545081 0.000000 5 H 4.135513 3.460883 2.173466 1.096388 0.000000 6 H 3.373888 2.707806 2.201189 1.097678 1.768970 7 H 2.854441 2.832714 2.208980 1.094888 1.765308 8 C 3.938555 2.527219 1.540351 2.499696 2.679243 9 H 4.778274 3.486535 2.177730 2.730770 2.447644 10 H 4.238527 2.804933 2.190851 3.471242 3.701975 11 H 4.216766 2.760992 2.190136 2.745452 3.005857 12 C 3.108532 2.556337 1.537753 2.518425 2.794759 13 H 4.124403 3.507260 2.174580 2.766153 2.593459 14 H 2.806076 2.833753 2.194509 2.766592 3.161725 15 H 3.424190 2.809368 2.183842 3.482407 3.796425 16 Br 2.853702 2.012064 2.942859 4.323465 5.102356 17 H 2.162222 1.093755 2.166774 2.730454 3.696711 18 H 1.093245 2.157608 3.546497 4.072919 5.139725 19 H 1.094531 2.180813 2.900997 3.518238 4.417147 20 H 1.096349 2.166846 2.911736 2.801734 3.839862 6 7 8 9 10 6 H 0.000000 7 H 1.774957 0.000000 8 C 2.795567 3.476568 0.000000 9 H 3.145927 3.719377 1.096617 0.000000 10 H 3.801443 4.350243 1.093541 1.775375 0.000000 11 H 2.589825 3.787617 1.097673 1.771664 1.771917 12 C 3.487911 2.745552 2.519420 2.761003 2.781167 13 H 3.794646 3.068060 2.740301 2.526149 3.094355 14 H 3.766527 2.540497 3.488796 3.761219 3.806668 15 H 4.346362 3.764583 2.791100 3.145769 2.606314 16 Br 4.573921 4.736229 3.214127 4.219007 2.725992 17 H 2.479496 3.204055 2.708387 3.710462 3.085762 18 H 4.160169 3.860068 4.684405 5.624838 4.852376 19 H 4.063415 3.137091 4.294485 5.023849 4.483340 20 H 2.964439 2.285922 4.304676 5.022006 4.834852 11 12 13 14 15 11 H 0.000000 12 C 3.485157 0.000000 13 H 3.753310 1.096482 0.000000 14 H 4.348478 1.096729 1.769105 0.000000 15 H 3.801494 1.094404 1.776071 1.772235 0.000000 16 Br 3.544231 3.375130 4.327265 3.827838 2.896480 17 H 2.484436 3.489717 4.318977 3.833296 3.790909 18 H 4.824620 4.090868 5.143470 3.815905 4.230400 19 H 4.806727 2.802834 3.825209 2.239346 2.998023 20 H 4.480935 3.504550 4.367616 3.071353 4.088819 16 17 18 19 20 16 Br 0.000000 17 H 2.487150 0.000000 18 H 2.928173 2.476256 0.000000 19 H 3.075303 3.081922 1.769529 0.000000 20 H 3.858661 2.523235 1.771600 1.778612 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074961 2.069368 -0.022944 2 6 0 0.129909 0.622566 -0.498686 3 6 0 1.314308 -0.241786 0.009659 4 6 0 2.619961 0.375301 -0.539658 5 1 0 3.464556 -0.283045 -0.304484 6 1 0 2.586197 0.490803 -1.630720 7 1 0 2.837327 1.354419 -0.100500 8 6 0 1.186631 -1.672626 -0.546290 9 1 0 2.047390 -2.277546 -0.236880 10 1 0 0.276527 -2.161172 -0.187314 11 1 0 1.158262 -1.669759 -1.643592 12 6 0 1.370096 -0.281020 1.545899 13 1 0 2.208540 -0.904894 1.877662 14 1 0 1.513324 0.719115 1.972548 15 1 0 0.446769 -0.696216 1.961591 16 35 0 -1.628448 -0.220082 -0.002173 17 1 0 0.108671 0.581476 -1.591462 18 1 0 -0.814976 2.560872 -0.424967 19 1 0 0.033098 2.135726 1.068771 20 1 0 0.954781 2.622287 -0.372484 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6395976 1.1290257 0.9725384 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 547.2598286886 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999697 0.022570 -0.006040 0.007725 Ang= 2.82 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19166875 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001076036 0.000211050 -0.000293048 2 6 0.002016204 -0.001295711 -0.000149465 3 6 -0.002207068 0.000729750 0.000391799 4 6 0.000968281 -0.001349276 -0.000424515 5 1 -0.000181957 -0.000062779 -0.000257842 6 1 0.000046377 0.000354911 0.000097043 7 1 -0.000375662 0.000281127 -0.000154306 8 6 0.001586819 -0.000241246 0.001534374 9 1 -0.000165365 -0.000154804 -0.000205142 10 1 0.000641710 -0.000780783 -0.000047685 11 1 -0.000013253 0.000181016 -0.000097336 12 6 0.000990425 0.000658369 -0.000404065 13 1 -0.000368123 0.000174666 -0.000088294 14 1 0.000665395 -0.000073288 0.000963187 15 1 -0.000017427 -0.000004314 0.000146339 16 35 -0.002159238 0.001717940 -0.000574460 17 1 -0.000218539 0.000752558 -0.000330863 18 1 0.000286460 -0.000281243 -0.000576462 19 1 -0.000770309 -0.000780884 0.000279884 20 1 0.000351306 -0.000037060 0.000190856 ------------------------------------------------------------------- Cartesian Forces: Max 0.002207068 RMS 0.000773278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002449902 RMS 0.000740457 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.09D-04 DEPred=-7.21D-04 R= 4.29D-01 Trust test= 4.29D-01 RLast= 3.90D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.00237 0.00473 Eigenvalues --- 0.02853 0.04504 0.04796 0.05165 0.05276 Eigenvalues --- 0.05374 0.05414 0.05459 0.05512 0.05529 Eigenvalues --- 0.05561 0.05597 0.06148 0.10602 0.11936 Eigenvalues --- 0.14539 0.15140 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16086 0.16196 0.16297 0.16878 0.18597 Eigenvalues --- 0.24239 0.27888 0.28519 0.28525 0.29316 Eigenvalues --- 0.30582 0.34718 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34833 0.35031 0.35801 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.68200697D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.65555 0.34445 Iteration 1 RMS(Cart)= 0.08012856 RMS(Int)= 0.00240094 Iteration 2 RMS(Cart)= 0.00321415 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00002512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87995 0.00050 0.00734 -0.01970 -0.01236 2.86759 R2 2.06593 -0.00013 0.00008 -0.00053 -0.00045 2.06549 R3 2.06836 -0.00107 -0.00115 0.00099 -0.00016 2.06820 R4 2.07180 0.00010 -0.00105 0.00309 0.00204 2.07384 R5 2.93262 0.00198 0.00909 -0.02078 -0.01169 2.92093 R6 3.80225 0.00227 -0.01110 0.04001 0.02891 3.83116 R7 2.06690 -0.00062 0.00032 -0.00226 -0.00195 2.06495 R8 2.91978 0.00108 0.00177 -0.00240 -0.00063 2.91915 R9 2.91084 0.00113 0.00443 -0.01008 -0.00565 2.90520 R10 2.90593 0.00104 0.00463 -0.01060 -0.00597 2.89996 R11 2.07187 -0.00027 -0.00088 0.00194 0.00106 2.07293 R12 2.07431 -0.00029 -0.00016 -0.00022 -0.00037 2.07394 R13 2.06904 0.00009 -0.00041 0.00121 0.00080 2.06984 R14 2.07231 -0.00023 -0.00047 0.00086 0.00039 2.07269 R15 2.06649 -0.00094 -0.00055 -0.00041 -0.00096 2.06553 R16 2.07430 -0.00018 -0.00020 0.00014 -0.00006 2.07424 R17 2.07205 -0.00037 -0.00058 0.00088 0.00029 2.07234 R18 2.07252 -0.00090 -0.00117 0.00138 0.00021 2.07272 R19 2.06812 0.00004 -0.00028 0.00078 0.00050 2.06862 A1 1.91916 0.00095 -0.00127 0.00874 0.00747 1.92663 A2 1.95012 0.00021 -0.00004 0.00064 0.00059 1.95071 A3 1.92871 -0.00063 -0.00031 -0.00270 -0.00301 1.92570 A4 1.88430 -0.00045 -0.00012 -0.00023 -0.00036 1.88394 A5 1.88524 -0.00018 0.00058 -0.00224 -0.00165 1.88358 A6 1.89454 0.00008 0.00122 -0.00441 -0.00320 1.89134 A7 2.04207 -0.00002 0.00089 -0.00295 -0.00199 2.04008 A8 1.86402 -0.00172 -0.00017 -0.00436 -0.00453 1.85949 A9 1.92501 -0.00046 -0.00794 0.01347 0.00559 1.93060 A10 1.93144 0.00245 0.00368 0.00306 0.00673 1.93817 A11 1.89776 -0.00016 -0.00848 0.02226 0.01385 1.91162 A12 1.78631 -0.00009 0.01374 -0.03668 -0.02300 1.76330 A13 1.88182 -0.00135 0.00080 -0.01133 -0.01048 1.87134 A14 1.91334 0.00155 -0.00134 0.01744 0.01605 1.92939 A15 1.94888 0.00058 0.00151 0.00157 0.00300 1.95188 A16 1.88885 -0.00028 0.00208 -0.01080 -0.00867 1.88018 A17 1.91209 0.00048 -0.00111 -0.00046 -0.00158 1.91052 A18 1.91758 -0.00101 -0.00186 0.00289 0.00094 1.91852 A19 1.91228 0.00040 -0.00150 0.00703 0.00553 1.91782 A20 1.94918 -0.00025 -0.00156 0.00265 0.00109 1.95026 A21 1.96310 -0.00062 0.00010 -0.00399 -0.00389 1.95922 A22 1.87558 0.00001 0.00200 -0.00458 -0.00258 1.87300 A23 1.87340 0.00017 0.00125 -0.00195 -0.00069 1.87271 A24 1.88671 0.00033 -0.00008 0.00052 0.00044 1.88716 A25 1.92358 -0.00028 -0.00092 0.00110 0.00018 1.92376 A26 1.94496 0.00051 0.00040 0.00105 0.00146 1.94642 A27 1.93962 -0.00010 -0.00076 0.00142 0.00066 1.94028 A28 1.89040 -0.00010 -0.00020 0.00042 0.00022 1.89063 A29 1.87946 0.00008 0.00108 -0.00311 -0.00203 1.87743 A30 1.88369 -0.00013 0.00045 -0.00108 -0.00063 1.88306 A31 1.92254 0.00001 -0.00335 0.00897 0.00562 1.92815 A32 1.94992 0.00050 0.00164 -0.00239 -0.00075 1.94917 A33 1.93749 -0.00015 0.00028 -0.00141 -0.00113 1.93637 A34 1.87685 -0.00038 0.00055 -0.00369 -0.00314 1.87371 A35 1.89057 -0.00008 -0.00003 -0.00103 -0.00106 1.88951 A36 1.88429 0.00008 0.00094 -0.00067 0.00027 1.88456 D1 -3.11388 -0.00109 -0.01913 -0.00526 -0.02442 -3.13830 D2 -0.93955 0.00074 -0.01370 -0.00691 -0.02062 -0.96017 D3 0.98863 -0.00045 -0.00155 -0.04551 -0.04704 0.94159 D4 -1.02181 -0.00088 -0.02016 0.00071 -0.01946 -1.04127 D5 1.15253 0.00095 -0.01472 -0.00094 -0.01567 1.13686 D6 3.08071 -0.00024 -0.00257 -0.03954 -0.04208 3.03862 D7 1.08968 -0.00107 -0.01885 -0.00632 -0.02519 1.06449 D8 -3.01916 0.00076 -0.01342 -0.00797 -0.02140 -3.04056 D9 -1.09099 -0.00043 -0.00127 -0.04657 -0.04781 -1.13880 D10 -1.11070 0.00068 0.03353 0.08752 0.12104 -0.98966 D11 3.11989 0.00093 0.03132 0.09732 0.12869 -3.03460 D12 0.99061 0.00075 0.03360 0.08055 0.11412 1.10473 D13 3.03257 0.00096 0.02990 0.09316 0.12306 -3.12755 D14 0.97998 0.00122 0.02770 0.10296 0.13072 1.11070 D15 -1.14930 0.00104 0.02997 0.08619 0.11615 -1.03315 D16 1.08359 -0.00011 0.01637 0.12306 0.13940 1.22300 D17 -0.96900 0.00015 0.01417 0.13286 0.14706 -0.82194 D18 -3.09828 -0.00003 0.01644 0.11609 0.13249 -2.96579 D19 -3.01749 -0.00036 -0.03039 0.06067 0.03027 -2.98722 D20 -0.94146 -0.00024 -0.02984 0.06120 0.03135 -0.91012 D21 1.18359 -0.00044 -0.03101 0.06093 0.02991 1.21349 D22 -0.94914 0.00059 -0.03039 0.06923 0.03886 -0.91028 D23 1.12689 0.00071 -0.02985 0.06976 0.03994 1.16683 D24 -3.03125 0.00050 -0.03102 0.06950 0.03850 -2.99275 D25 1.14141 -0.00052 -0.03205 0.06601 0.03395 1.17537 D26 -3.06575 -0.00041 -0.03151 0.06655 0.03503 -3.03072 D27 -0.94070 -0.00061 -0.03268 0.06628 0.03359 -0.90711 D28 3.08885 -0.00082 0.00286 -0.04337 -0.04055 3.04830 D29 -1.09500 -0.00080 0.00226 -0.04142 -0.03919 -1.13419 D30 1.00669 -0.00068 0.00259 -0.04111 -0.03855 0.96814 D31 1.04066 0.00010 0.00145 -0.03330 -0.03183 1.00883 D32 3.13999 0.00012 0.00085 -0.03134 -0.03047 3.10952 D33 -1.04150 0.00024 0.00118 -0.03104 -0.02984 -1.07134 D34 -1.04644 0.00027 0.00264 -0.02793 -0.02528 -1.07172 D35 1.05289 0.00029 0.00204 -0.02597 -0.02392 1.02897 D36 -3.12860 0.00041 0.00237 -0.02566 -0.02328 3.13130 D37 3.13220 0.00072 0.00532 -0.04460 -0.03929 3.09291 D38 -1.06615 0.00057 0.00484 -0.04482 -0.03999 -1.10614 D39 1.03821 0.00092 0.00737 -0.04828 -0.04093 0.99729 D40 -1.06749 -0.00028 0.00655 -0.05805 -0.05150 -1.11899 D41 1.01734 -0.00043 0.00607 -0.05827 -0.05220 0.96514 D42 3.12170 -0.00008 0.00859 -0.06172 -0.05313 3.06857 D43 1.00536 -0.00094 0.00730 -0.06979 -0.06247 0.94289 D44 3.09019 -0.00109 0.00682 -0.07001 -0.06317 3.02702 D45 -1.08863 -0.00075 0.00934 -0.07346 -0.06411 -1.15273 Item Value Threshold Converged? Maximum Force 0.002450 0.000450 NO RMS Force 0.000740 0.000300 NO Maximum Displacement 0.263228 0.001800 NO RMS Displacement 0.080257 0.001200 NO Predicted change in Energy=-5.188432D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.106354 -0.068002 -0.018490 2 6 0 0.042218 0.013658 1.489472 3 6 0 1.482624 0.044413 2.049325 4 6 0 2.202997 -1.218679 1.527872 5 1 0 3.176029 -1.324471 2.023164 6 1 0 1.628773 -2.130065 1.737890 7 1 0 2.389571 -1.174393 0.449476 8 6 0 1.466254 -0.026434 3.584968 9 1 0 2.489850 -0.100136 3.972052 10 1 0 0.996373 0.858298 4.022206 11 1 0 0.915245 -0.908777 3.935223 12 6 0 2.246315 1.294313 1.591617 13 1 0 3.246547 1.318553 2.040572 14 1 0 2.375909 1.313822 0.502636 15 1 0 1.716382 2.206062 1.885187 16 35 0 -1.005545 1.643822 2.085260 17 1 0 -0.521559 -0.786331 1.975497 18 1 0 -1.163247 -0.080024 -0.296885 19 1 0 0.364577 0.783527 -0.519424 20 1 0 0.353227 -0.989628 -0.397620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517462 0.000000 3 C 2.610240 1.545688 0.000000 4 C 3.008056 2.487789 1.544750 0.000000 5 H 4.064617 3.449085 2.177647 1.096949 0.000000 6 H 3.216775 2.678510 2.201523 1.097481 1.767587 7 H 2.769971 2.828979 2.206254 1.095312 1.765654 8 C 3.931887 2.533888 1.537363 2.489153 2.654706 9 H 4.760855 3.488131 2.175379 2.703227 2.401666 10 H 4.289670 2.835237 2.188860 3.462871 3.675806 11 H 4.169222 2.755860 2.187944 2.747669 2.989969 12 C 3.159652 2.551186 1.534591 2.514174 2.812229 13 H 4.171836 3.503453 2.175990 2.790950 2.644021 14 H 2.888362 2.847873 2.191256 2.737621 3.148458 15 H 3.481052 2.786763 2.180438 3.477545 3.822861 16 Br 2.857385 2.027364 2.958105 4.335820 5.128370 17 H 2.159717 1.092725 2.170792 2.794727 3.736847 18 H 1.093010 2.157079 3.538477 3.994730 5.075489 19 H 1.094446 2.175379 2.897377 3.402945 4.337358 20 H 1.097428 2.159728 2.886576 2.679857 3.733702 6 7 8 9 10 6 H 0.000000 7 H 1.775425 0.000000 8 C 2.804171 3.464338 0.000000 9 H 3.139035 3.684104 1.096821 0.000000 10 H 3.814229 4.340188 1.093031 1.775271 0.000000 11 H 2.613224 3.794024 1.097643 1.770491 1.771074 12 C 3.482688 2.723879 2.515217 2.769525 2.767712 13 H 3.821226 3.079086 2.713594 2.513142 3.033479 14 H 3.734223 2.488820 3.482029 3.748214 3.807623 15 H 4.339512 3.733889 2.817065 3.204966 2.627115 16 Br 4.615465 4.705841 3.338962 4.338105 2.894215 17 H 2.546764 3.309684 2.668190 3.677727 3.032810 18 H 4.017257 3.791730 4.688915 5.618660 4.919243 19 H 3.896495 2.978728 4.326172 5.046880 4.585974 20 H 2.736425 2.213235 4.245889 4.944733 4.833563 11 12 13 14 15 11 H 0.000000 12 C 3.481069 0.000000 13 H 3.739742 1.096637 0.000000 14 H 4.342365 1.096838 1.767280 0.000000 15 H 3.814013 1.094668 1.775731 1.772713 0.000000 16 Br 3.691552 3.307632 4.264749 3.748043 2.786581 17 H 2.433089 3.483901 4.316641 3.869790 3.737774 18 H 4.787243 4.132838 5.183242 3.886857 4.275499 19 H 4.796979 2.873731 3.891733 2.317601 3.103729 20 H 4.369889 3.571726 4.432130 3.194930 4.157142 16 17 18 19 20 16 Br 0.000000 17 H 2.480309 0.000000 18 H 2.944678 2.464620 0.000000 19 H 3.066223 3.078039 1.769036 0.000000 20 H 3.866007 2.537374 1.771220 1.777369 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085822 2.056460 -0.018525 2 6 0 0.137668 0.617320 -0.496941 3 6 0 1.315685 -0.245712 0.009618 4 6 0 2.619401 0.478679 -0.392667 5 1 0 3.482308 -0.169230 -0.195428 6 1 0 2.633970 0.725589 -1.461913 7 1 0 2.771117 1.404322 0.172909 8 6 0 1.312497 -1.620389 -0.678670 9 1 0 2.202137 -2.192145 -0.387721 10 1 0 0.427020 -2.201745 -0.409092 11 1 0 1.328010 -1.516662 -1.771290 12 6 0 1.278903 -0.423758 1.533402 13 1 0 2.094243 -1.078965 1.862850 14 1 0 1.396701 0.533288 2.056127 15 1 0 0.331039 -0.868664 1.852636 16 35 0 -1.642266 -0.219099 -0.004557 17 1 0 0.094919 0.572784 -1.587921 18 1 0 -0.786753 2.565327 -0.436062 19 1 0 0.022951 2.119527 1.072292 20 1 0 0.981806 2.599449 -0.345211 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6515544 1.1179535 0.9650729 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.1289649181 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999535 -0.028303 0.010028 -0.005368 Ang= -3.50 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19153076 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802714 -0.000640738 -0.003813131 2 6 -0.002757653 0.002197517 0.003154168 3 6 0.001067096 -0.001550987 -0.000604103 4 6 0.002794478 -0.002471978 -0.001045183 5 1 -0.000600231 0.000444696 -0.000215995 6 1 -0.000060499 0.000087969 0.000135366 7 1 -0.000173420 -0.000166995 0.000583093 8 6 -0.001218824 0.000604174 0.002259082 9 1 -0.000578664 0.000541601 -0.000189053 10 1 -0.000651837 0.000379308 0.000270016 11 1 -0.000001693 0.000111575 -0.000126813 12 6 0.002318576 0.002651836 -0.001392159 13 1 -0.000391519 -0.000501471 -0.000110257 14 1 -0.000106073 0.000208902 0.000674935 15 1 0.000657985 -0.000455523 0.000072265 16 35 0.000465867 -0.000956229 0.000792602 17 1 0.001029871 -0.000883826 -0.000708373 18 1 0.000031158 0.000142931 -0.000118003 19 1 -0.000311309 -0.000442240 0.000219986 20 1 -0.000710593 0.000699476 0.000161556 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813131 RMS 0.001208568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003705187 RMS 0.001026958 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.38D-04 DEPred=-5.19D-04 R=-2.66D-01 Trust test=-2.66D-01 RLast= 4.53D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56115. Iteration 1 RMS(Cart)= 0.04503156 RMS(Int)= 0.00075855 Iteration 2 RMS(Cart)= 0.00101119 RMS(Int)= 0.00000575 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86759 0.00371 0.00694 0.00000 0.00694 2.87452 R2 2.06549 0.00000 0.00025 0.00000 0.00025 2.06574 R3 2.06820 -0.00058 0.00009 0.00000 0.00009 2.06829 R4 2.07384 -0.00095 -0.00114 0.00000 -0.00114 2.07269 R5 2.92093 0.00296 0.00656 0.00000 0.00656 2.92749 R6 3.83116 -0.00077 -0.01622 0.00000 -0.01622 3.81494 R7 2.06495 -0.00020 0.00109 0.00000 0.00109 2.06604 R8 2.91915 0.00282 0.00035 0.00000 0.00035 2.91951 R9 2.90520 0.00216 0.00317 0.00000 0.00317 2.90836 R10 2.89996 0.00301 0.00335 0.00000 0.00335 2.90331 R11 2.07293 -0.00068 -0.00060 0.00000 -0.00060 2.07234 R12 2.07394 -0.00001 0.00021 0.00000 0.00021 2.07415 R13 2.06984 -0.00061 -0.00045 0.00000 -0.00045 2.06939 R14 2.07269 -0.00064 -0.00022 0.00000 -0.00022 2.07247 R15 2.06553 0.00069 0.00054 0.00000 0.00054 2.06607 R16 2.07424 -0.00013 0.00003 0.00000 0.00003 2.07428 R17 2.07234 -0.00041 -0.00016 0.00000 -0.00016 2.07218 R18 2.07272 -0.00068 -0.00012 0.00000 -0.00012 2.07261 R19 2.06862 -0.00068 -0.00028 0.00000 -0.00028 2.06834 A1 1.92663 0.00004 -0.00419 0.00000 -0.00419 1.92244 A2 1.95071 0.00001 -0.00033 0.00000 -0.00033 1.95038 A3 1.92570 0.00031 0.00169 0.00000 0.00169 1.92739 A4 1.88394 -0.00014 0.00020 0.00000 0.00021 1.88415 A5 1.88358 -0.00021 0.00093 0.00000 0.00093 1.88451 A6 1.89134 -0.00004 0.00180 0.00000 0.00180 1.89314 A7 2.04008 0.00369 0.00112 0.00000 0.00113 2.04120 A8 1.85949 -0.00023 0.00254 0.00000 0.00254 1.86203 A9 1.93060 -0.00121 -0.00314 0.00000 -0.00312 1.92748 A10 1.93817 -0.00182 -0.00378 0.00000 -0.00378 1.93439 A11 1.91162 -0.00150 -0.00777 0.00000 -0.00776 1.90385 A12 1.76330 0.00063 0.01291 0.00000 0.01291 1.77621 A13 1.87134 0.00102 0.00588 0.00000 0.00587 1.87720 A14 1.92939 -0.00249 -0.00901 0.00000 -0.00899 1.92040 A15 1.95188 0.00149 -0.00168 0.00000 -0.00166 1.95022 A16 1.88018 0.00122 0.00487 0.00000 0.00485 1.88503 A17 1.91052 -0.00140 0.00089 0.00000 0.00089 1.91140 A18 1.91852 0.00017 -0.00053 0.00000 -0.00050 1.91802 A19 1.91782 -0.00051 -0.00310 0.00000 -0.00310 1.91471 A20 1.95026 -0.00017 -0.00061 0.00000 -0.00061 1.94965 A21 1.95922 0.00027 0.00218 0.00000 0.00218 1.96140 A22 1.87300 0.00029 0.00145 0.00000 0.00145 1.87445 A23 1.87271 0.00014 0.00039 0.00000 0.00039 1.87310 A24 1.88716 0.00000 -0.00025 0.00000 -0.00025 1.88691 A25 1.92376 0.00010 -0.00010 0.00000 -0.00010 1.92366 A26 1.94642 -0.00005 -0.00082 0.00000 -0.00082 1.94560 A27 1.94028 -0.00013 -0.00037 0.00000 -0.00037 1.93991 A28 1.89063 -0.00004 -0.00013 0.00000 -0.00013 1.89050 A29 1.87743 0.00019 0.00114 0.00000 0.00114 1.87857 A30 1.88306 -0.00007 0.00035 0.00000 0.00035 1.88342 A31 1.92815 -0.00082 -0.00315 0.00000 -0.00315 1.92500 A32 1.94917 0.00036 0.00042 0.00000 0.00042 1.94959 A33 1.93637 0.00037 0.00063 0.00000 0.00063 1.93700 A34 1.87371 0.00014 0.00176 0.00000 0.00176 1.87547 A35 1.88951 0.00010 0.00059 0.00000 0.00059 1.89010 A36 1.88456 -0.00015 -0.00015 0.00000 -0.00015 1.88441 D1 -3.13830 0.00008 0.01370 0.00000 0.01370 -3.12460 D2 -0.96017 0.00011 0.01157 0.00000 0.01157 -0.94859 D3 0.94159 0.00018 0.02639 0.00000 0.02640 0.96799 D4 -1.04127 -0.00006 0.01092 0.00000 0.01092 -1.03035 D5 1.13686 -0.00003 0.00879 0.00000 0.00879 1.14565 D6 3.03862 0.00005 0.02361 0.00000 0.02361 3.06224 D7 1.06449 0.00011 0.01414 0.00000 0.01414 1.07863 D8 -3.04056 0.00014 0.01201 0.00000 0.01201 -3.02856 D9 -1.13880 0.00021 0.02683 0.00000 0.02683 -1.11197 D10 -0.98966 -0.00003 -0.06792 0.00000 -0.06791 -1.05757 D11 -3.03460 -0.00073 -0.07221 0.00000 -0.07222 -3.10682 D12 1.10473 -0.00021 -0.06404 0.00000 -0.06403 1.04070 D13 -3.12755 -0.00106 -0.06906 0.00000 -0.06905 3.08658 D14 1.11070 -0.00175 -0.07335 0.00000 -0.07336 1.03734 D15 -1.03315 -0.00124 -0.06518 0.00000 -0.06517 -1.09832 D16 1.22300 -0.00003 -0.07823 0.00000 -0.07823 1.14477 D17 -0.82194 -0.00073 -0.08252 0.00000 -0.08254 -0.90448 D18 -2.96579 -0.00021 -0.07435 0.00000 -0.07434 -3.04014 D19 -2.98722 0.00107 -0.01698 0.00000 -0.01698 -3.00420 D20 -0.91012 0.00099 -0.01759 0.00000 -0.01759 -0.92770 D21 1.21349 0.00107 -0.01678 0.00000 -0.01678 1.19672 D22 -0.91028 -0.00067 -0.02181 0.00000 -0.02181 -0.93209 D23 1.16683 -0.00075 -0.02241 0.00000 -0.02242 1.14441 D24 -2.99275 -0.00067 -0.02160 0.00000 -0.02161 -3.01436 D25 1.17537 -0.00054 -0.01905 0.00000 -0.01905 1.15631 D26 -3.03072 -0.00062 -0.01966 0.00000 -0.01966 -3.05037 D27 -0.90711 -0.00054 -0.01885 0.00000 -0.01885 -0.92596 D28 3.04830 0.00035 0.02275 0.00000 0.02276 3.07106 D29 -1.13419 0.00033 0.02199 0.00000 0.02200 -1.11219 D30 0.96814 0.00012 0.02163 0.00000 0.02164 0.98978 D31 1.00883 -0.00022 0.01786 0.00000 0.01786 1.02668 D32 3.10952 -0.00023 0.01710 0.00000 0.01710 3.12662 D33 -1.07134 -0.00044 0.01674 0.00000 0.01674 -1.05460 D34 -1.07172 0.00065 0.01419 0.00000 0.01418 -1.05754 D35 1.02897 0.00063 0.01342 0.00000 0.01342 1.04239 D36 3.13130 0.00042 0.01307 0.00000 0.01306 -3.13882 D37 3.09291 -0.00096 0.02205 0.00000 0.02205 3.11496 D38 -1.10614 -0.00110 0.02244 0.00000 0.02244 -1.08370 D39 0.99729 -0.00079 0.02297 0.00000 0.02297 1.02026 D40 -1.11899 0.00032 0.02890 0.00000 0.02890 -1.09009 D41 0.96514 0.00019 0.02929 0.00000 0.02929 0.99443 D42 3.06857 0.00050 0.02982 0.00000 0.02982 3.09839 D43 0.94289 0.00107 0.03506 0.00000 0.03505 0.97794 D44 3.02702 0.00093 0.03545 0.00000 0.03544 3.06247 D45 -1.15273 0.00124 0.03597 0.00000 0.03597 -1.11677 Item Value Threshold Converged? Maximum Force 0.003705 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.144948 0.001800 NO RMS Displacement 0.045037 0.001200 NO Predicted change in Energy=-2.209780D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.108241 -0.023638 -0.028038 2 6 0 0.043198 -0.005969 1.485435 3 6 0 1.486790 0.031651 2.046260 4 6 0 2.211676 -1.240357 1.552943 5 1 0 3.189853 -1.321678 2.041986 6 1 0 1.646753 -2.149531 1.795786 7 1 0 2.387591 -1.227360 0.472169 8 6 0 1.455830 -0.004810 3.584556 9 1 0 2.476483 -0.050849 3.983195 10 1 0 0.965839 0.881665 3.996155 11 1 0 0.916344 -0.888562 3.948964 12 6 0 2.250802 1.275854 1.568071 13 1 0 3.258614 1.292599 1.999878 14 1 0 2.360125 1.290161 0.476850 15 1 0 1.733388 2.192652 1.867632 16 35 0 -1.029138 1.567119 2.156967 17 1 0 -0.492120 -0.847915 1.932505 18 1 0 -1.166861 -0.032471 -0.300441 19 1 0 0.352189 0.854254 -0.491962 20 1 0 0.357074 -0.923286 -0.448913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521132 0.000000 3 C 2.617230 1.549161 0.000000 4 C 3.059725 2.496111 1.544936 0.000000 5 H 4.104550 3.455760 2.175302 1.096634 0.000000 6 H 3.305413 2.694915 2.201337 1.097592 1.768365 7 H 2.815729 2.831021 2.207785 1.095074 1.765459 8 C 3.936687 2.530187 1.539040 2.495061 2.668426 9 H 4.771952 3.487363 2.176698 2.718672 2.427384 10 H 4.262317 2.818311 2.189978 3.467617 3.690492 11 H 4.196953 2.758683 2.189174 2.746372 2.998833 12 C 3.130707 2.554097 1.536365 2.516561 2.802424 13 H 4.144953 3.505686 2.175201 2.776994 2.615520 14 H 2.841445 2.839955 2.193081 2.753822 3.155915 15 H 3.449218 2.799420 2.182349 3.480423 3.808176 16 Br 2.855312 2.018778 2.949545 4.330086 5.114514 17 H 2.161139 1.093303 2.168562 2.758367 3.713941 18 H 1.093142 2.157382 3.543019 4.038383 5.111749 19 H 1.094494 2.178430 2.899408 3.467957 4.382683 20 H 1.096823 2.163721 2.900699 2.747274 3.793143 6 7 8 9 10 6 H 0.000000 7 H 1.775162 0.000000 8 C 2.799282 3.471276 0.000000 9 H 3.142878 3.703968 1.096706 0.000000 10 H 3.807022 4.346014 1.093317 1.775329 0.000000 11 H 2.599946 3.790442 1.097660 1.771149 1.771547 12 C 3.485684 2.736017 2.517596 2.764759 2.775266 13 H 3.806312 3.072909 2.728462 2.519945 3.067703 14 H 3.752329 2.517675 3.486048 3.755835 3.807414 15 H 4.343642 3.751237 2.802447 3.171923 2.615039 16 Br 4.593946 4.724584 3.268645 4.271102 2.798641 17 H 2.507523 3.251045 2.689723 3.695030 3.061983 18 H 4.097870 3.828683 4.687481 5.623507 4.883113 19 H 3.991543 3.066843 4.309758 5.035759 4.529957 20 H 2.864546 2.250301 4.280157 4.989652 4.836018 11 12 13 14 15 11 H 0.000000 12 C 3.483407 0.000000 13 H 3.747350 1.096550 0.000000 14 H 4.345907 1.096777 1.768305 0.000000 15 H 3.807018 1.094520 1.775922 1.772445 0.000000 16 Br 3.609228 3.345092 4.299402 3.792967 2.847202 17 H 2.459986 3.488098 4.319068 3.850402 3.768573 18 H 4.809374 4.108951 5.160631 3.846189 4.250078 19 H 4.803905 2.833057 3.853404 2.271655 3.044126 20 H 4.433432 3.534211 4.396096 3.125475 4.119429 16 17 18 19 20 16 Br 0.000000 17 H 2.484182 0.000000 18 H 2.935389 2.471088 0.000000 19 H 3.071330 3.080305 1.769315 0.000000 20 H 3.861906 2.529420 1.771433 1.778068 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079642 2.063767 -0.021031 2 6 0 0.133288 0.620293 -0.497841 3 6 0 1.314889 -0.243418 0.009822 4 6 0 2.621454 0.422472 -0.476288 5 1 0 3.473612 -0.232346 -0.258007 6 1 0 2.609917 0.595809 -1.560045 7 1 0 2.810848 1.380258 0.019660 8 6 0 1.241086 -1.651911 -0.606086 9 1 0 2.114655 -2.243102 -0.305860 10 1 0 0.340484 -2.182344 -0.285308 11 1 0 1.232490 -1.604660 -1.702695 12 6 0 1.329291 -0.343288 1.542871 13 1 0 2.157464 -0.980808 1.874715 14 1 0 1.461906 0.639139 2.012092 15 1 0 0.394299 -0.772467 1.916460 16 35 0 -1.634532 -0.219672 -0.003130 17 1 0 0.102637 0.577594 -1.589879 18 1 0 -0.802750 2.562850 -0.430005 19 1 0 0.028513 2.128736 1.070336 20 1 0 0.966629 2.612376 -0.360592 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6445055 1.1241363 0.9692593 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 546.7308545368 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999910 -0.012417 0.004400 -0.002366 Ang= -1.53 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.015886 -0.005633 0.003004 Ang= 1.96 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19189875 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000912996 -0.000104545 -0.001832477 2 6 -0.000032264 0.000152774 0.001364334 3 6 -0.000885431 -0.000302275 0.000026991 4 6 0.001644635 -0.001739114 -0.000624212 5 1 -0.000368756 0.000172726 -0.000231544 6 1 -0.000005490 0.000232179 0.000074865 7 1 -0.000226731 -0.000006925 0.000132336 8 6 0.000262289 0.000156128 0.001817699 9 1 -0.000357962 0.000152678 -0.000221117 10 1 -0.000014266 -0.000207593 0.000066776 11 1 0.000005121 0.000128218 -0.000173905 12 6 0.001520402 0.001524018 -0.000898594 13 1 -0.000379537 -0.000113431 -0.000099592 14 1 0.000353575 0.000069763 0.000831508 15 1 0.000232296 -0.000215403 0.000130366 16 35 -0.000722236 0.000510502 0.000087422 17 1 0.000380838 0.000052435 -0.000529089 18 1 0.000177169 -0.000106688 -0.000368382 19 1 -0.000569976 -0.000642537 0.000256614 20 1 -0.000100679 0.000287091 0.000190001 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832477 RMS 0.000658265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001963948 RMS 0.000551247 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 5 4 6 ITU= 0 -1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00237 0.00237 0.00283 0.00681 Eigenvalues --- 0.03090 0.04638 0.04876 0.05183 0.05280 Eigenvalues --- 0.05384 0.05413 0.05493 0.05513 0.05529 Eigenvalues --- 0.05558 0.05594 0.05759 0.10743 0.12862 Eigenvalues --- 0.14566 0.15396 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.16084 0.16228 0.16292 0.16948 0.19708 Eigenvalues --- 0.25011 0.28135 0.28519 0.28801 0.29797 Eigenvalues --- 0.31621 0.34740 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34818 0.34949 0.35107 0.35743 RFO step: Lambda=-1.54530668D-04 EMin= 2.30548562D-03 Quartic linear search produced a step of -0.01591. Iteration 1 RMS(Cart)= 0.01335584 RMS(Int)= 0.00008844 Iteration 2 RMS(Cart)= 0.00010152 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000529 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87452 0.00188 0.00009 0.00561 0.00570 2.88022 R2 2.06574 -0.00007 0.00000 -0.00025 -0.00025 2.06549 R3 2.06829 -0.00087 0.00000 -0.00200 -0.00200 2.06630 R4 2.07269 -0.00036 -0.00001 -0.00098 -0.00099 2.07170 R5 2.92749 0.00196 0.00008 0.00479 0.00487 2.93236 R6 3.81494 0.00081 -0.00020 0.00128 0.00108 3.81602 R7 2.06604 -0.00044 0.00001 -0.00110 -0.00108 2.06496 R8 2.91951 0.00181 0.00000 0.00506 0.00506 2.92457 R9 2.90836 0.00148 0.00004 0.00414 0.00418 2.91255 R10 2.90331 0.00190 0.00004 0.00534 0.00538 2.90869 R11 2.07234 -0.00045 -0.00001 -0.00119 -0.00120 2.07114 R12 2.07415 -0.00017 0.00000 -0.00055 -0.00054 2.07360 R13 2.06939 -0.00017 -0.00001 -0.00050 -0.00051 2.06888 R14 2.07247 -0.00042 0.00000 -0.00114 -0.00114 2.07134 R15 2.06607 -0.00014 0.00001 -0.00027 -0.00026 2.06581 R16 2.07428 -0.00017 0.00000 -0.00055 -0.00055 2.07372 R17 2.07218 -0.00039 0.00000 -0.00104 -0.00104 2.07114 R18 2.07261 -0.00079 0.00000 -0.00189 -0.00189 2.07071 R19 2.06834 -0.00026 0.00000 -0.00073 -0.00073 2.06761 A1 1.92244 0.00055 -0.00005 0.00270 0.00265 1.92509 A2 1.95038 0.00013 0.00000 0.00014 0.00014 1.95052 A3 1.92739 -0.00022 0.00002 -0.00143 -0.00141 1.92598 A4 1.88415 -0.00032 0.00000 -0.00077 -0.00077 1.88338 A5 1.88451 -0.00019 0.00001 -0.00065 -0.00064 1.88387 A6 1.89314 0.00002 0.00002 -0.00004 -0.00002 1.89312 A7 2.04120 0.00172 0.00001 0.00549 0.00549 2.04669 A8 1.86203 -0.00080 0.00003 0.00064 0.00064 1.86267 A9 1.92748 -0.00083 -0.00004 -0.00700 -0.00704 1.92044 A10 1.93439 0.00015 -0.00005 0.00389 0.00382 1.93822 A11 1.90385 -0.00072 -0.00010 -0.00481 -0.00490 1.89896 A12 1.77621 0.00028 0.00016 0.00140 0.00157 1.77778 A13 1.87720 -0.00024 0.00007 0.00024 0.00031 1.87752 A14 1.92040 -0.00036 -0.00011 -0.00313 -0.00324 1.91716 A15 1.95022 0.00096 -0.00002 0.00710 0.00708 1.95730 A16 1.88503 0.00041 0.00006 0.00050 0.00055 1.88559 A17 1.91140 -0.00034 0.00001 -0.00162 -0.00161 1.90979 A18 1.91802 -0.00043 -0.00001 -0.00321 -0.00322 1.91480 A19 1.91471 -0.00005 -0.00004 -0.00004 -0.00008 1.91463 A20 1.94965 -0.00022 -0.00001 -0.00171 -0.00172 1.94794 A21 1.96140 -0.00007 0.00003 -0.00107 -0.00104 1.96035 A22 1.87445 0.00015 0.00002 0.00132 0.00134 1.87579 A23 1.87310 0.00011 0.00000 0.00143 0.00144 1.87453 A24 1.88691 0.00010 0.00000 0.00030 0.00030 1.88720 A25 1.92366 -0.00011 0.00000 -0.00046 -0.00046 1.92320 A26 1.94560 0.00023 -0.00001 0.00055 0.00054 1.94615 A27 1.93991 -0.00020 0.00000 -0.00137 -0.00137 1.93854 A28 1.89050 -0.00004 0.00000 0.00024 0.00024 1.89074 A29 1.87857 0.00017 0.00001 0.00136 0.00138 1.87994 A30 1.88342 -0.00005 0.00000 -0.00026 -0.00026 1.88316 A31 1.92500 -0.00034 -0.00004 -0.00283 -0.00287 1.92213 A32 1.94959 0.00049 0.00001 0.00241 0.00241 1.95200 A33 1.93700 0.00000 0.00001 0.00012 0.00012 1.93712 A34 1.87547 -0.00018 0.00002 -0.00107 -0.00104 1.87443 A35 1.89010 0.00002 0.00001 -0.00073 -0.00072 1.88938 A36 1.88441 -0.00001 0.00000 0.00207 0.00206 1.88647 D1 -3.12460 -0.00046 0.00017 -0.02476 -0.02459 3.13400 D2 -0.94859 0.00031 0.00014 -0.01512 -0.01497 -0.96357 D3 0.96799 -0.00014 0.00033 -0.01634 -0.01601 0.95198 D4 -1.03035 -0.00041 0.00014 -0.02382 -0.02369 -1.05404 D5 1.14565 0.00037 0.00011 -0.01419 -0.01407 1.13158 D6 3.06224 -0.00008 0.00029 -0.01541 -0.01511 3.04712 D7 1.07863 -0.00044 0.00018 -0.02476 -0.02459 1.05404 D8 -3.02856 0.00033 0.00015 -0.01512 -0.01497 -3.04353 D9 -1.11197 -0.00012 0.00033 -0.01634 -0.01601 -1.12798 D10 -1.05757 0.00036 -0.00084 0.00807 0.00723 -1.05034 D11 -3.10682 0.00020 -0.00090 0.00905 0.00815 -3.09867 D12 1.04070 0.00035 -0.00080 0.01049 0.00971 1.05041 D13 3.08658 -0.00002 -0.00086 -0.00035 -0.00122 3.08536 D14 1.03734 -0.00018 -0.00091 0.00062 -0.00030 1.03704 D15 -1.09832 -0.00003 -0.00081 0.00207 0.00125 -1.09707 D16 1.14477 -0.00005 -0.00097 -0.00143 -0.00241 1.14237 D17 -0.90448 -0.00020 -0.00103 -0.00046 -0.00148 -0.90596 D18 -3.04014 -0.00005 -0.00092 0.00099 0.00007 -3.04007 D19 -3.00420 0.00032 -0.00021 -0.01698 -0.01720 -3.02139 D20 -0.92770 0.00034 -0.00022 -0.01644 -0.01666 -0.94436 D21 1.19672 0.00026 -0.00021 -0.01807 -0.01828 1.17844 D22 -0.93209 -0.00001 -0.00027 -0.02029 -0.02056 -0.95265 D23 1.14441 0.00001 -0.00028 -0.01974 -0.02002 1.12439 D24 -3.01436 -0.00007 -0.00027 -0.02137 -0.02164 -3.03600 D25 1.15631 -0.00049 -0.00024 -0.02480 -0.02504 1.13128 D26 -3.05037 -0.00047 -0.00024 -0.02426 -0.02450 -3.07487 D27 -0.92596 -0.00055 -0.00023 -0.02588 -0.02612 -0.95207 D28 3.07106 -0.00028 0.00028 0.01179 0.01207 3.08314 D29 -1.11219 -0.00025 0.00027 0.01215 0.01243 -1.09977 D30 0.98978 -0.00029 0.00027 0.01126 0.01153 1.00131 D31 1.02668 -0.00003 0.00022 0.01295 0.01317 1.03985 D32 3.12662 0.00000 0.00021 0.01331 0.01352 3.14013 D33 -1.05460 -0.00004 0.00021 0.01242 0.01262 -1.04197 D34 -1.05754 0.00040 0.00018 0.01646 0.01664 -1.04090 D35 1.04239 0.00043 0.00017 0.01682 0.01699 1.05938 D36 -3.13882 0.00038 0.00016 0.01593 0.01609 -3.12273 D37 3.11496 -0.00010 0.00027 -0.00460 -0.00432 3.11064 D38 -1.08370 -0.00023 0.00028 -0.00626 -0.00598 -1.08968 D39 1.02026 0.00009 0.00029 -0.00191 -0.00162 1.01863 D40 -1.09009 -0.00003 0.00036 -0.00089 -0.00054 -1.09063 D41 0.99443 -0.00016 0.00036 -0.00256 -0.00219 0.99224 D42 3.09839 0.00017 0.00037 0.00180 0.00217 3.10055 D43 0.97794 0.00000 0.00044 -0.00319 -0.00275 0.97519 D44 3.06247 -0.00013 0.00044 -0.00485 -0.00441 3.05806 D45 -1.11677 0.00020 0.00045 -0.00050 -0.00005 -1.11681 Item Value Threshold Converged? Maximum Force 0.001964 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.055317 0.001800 NO RMS Displacement 0.013346 0.001200 NO Predicted change in Energy=-7.812165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.117912 -0.026756 -0.032219 2 6 0 0.042296 0.000098 1.483248 3 6 0 1.488481 0.034331 2.044731 4 6 0 2.212037 -1.241239 1.550261 5 1 0 3.196753 -1.315237 2.025731 6 1 0 1.652386 -2.149082 1.808500 7 1 0 2.371030 -1.235620 0.467077 8 6 0 1.452751 -0.004078 3.585092 9 1 0 2.472117 -0.040232 3.986376 10 1 0 0.952353 0.876512 3.996431 11 1 0 0.920399 -0.893493 3.945307 12 6 0 2.264246 1.277741 1.574317 13 1 0 3.268033 1.284853 2.014291 14 1 0 2.383760 1.295802 0.485229 15 1 0 1.751720 2.196430 1.875076 16 35 0 -1.033455 1.572128 2.153511 17 1 0 -0.489429 -0.843085 1.930875 18 1 0 -1.176894 -0.057354 -0.301094 19 1 0 0.322916 0.856697 -0.502098 20 1 0 0.362599 -0.918889 -0.450642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524149 0.000000 3 C 2.626395 1.551736 0.000000 4 C 3.067226 2.500637 1.547616 0.000000 5 H 4.108813 3.460490 2.177129 1.095999 0.000000 6 H 3.320613 2.705024 2.202263 1.097304 1.768490 7 H 2.811668 2.825350 2.209222 1.094805 1.765661 8 C 3.943657 2.531234 1.541253 2.499524 2.681844 9 H 4.780956 3.488740 2.177863 2.728501 2.448442 10 H 4.265136 2.812898 2.192221 3.472092 3.704694 11 H 4.201195 2.762481 2.189923 2.743265 3.007396 12 C 3.155527 2.564708 1.539211 2.519636 2.792289 13 H 4.168110 3.512546 2.175209 2.776975 2.601092 14 H 2.876678 2.856106 2.196561 2.756875 3.138730 15 H 3.475033 2.810611 2.184662 3.483527 3.800345 16 Br 2.858683 2.019349 2.955810 4.337299 5.123267 17 H 2.158276 1.092730 2.166783 2.757048 3.717508 18 H 1.093011 2.161852 3.551834 4.039054 5.111279 19 H 1.093437 2.180392 2.919103 3.490314 4.400699 20 H 1.096298 2.164963 2.898815 2.743710 3.784435 6 7 8 9 10 6 H 0.000000 7 H 1.774901 0.000000 8 C 2.792342 3.475910 0.000000 9 H 3.140438 3.718150 1.096104 0.000000 10 H 3.798856 4.350872 1.093177 1.774882 0.000000 11 H 2.584232 3.784106 1.097366 1.771318 1.771031 12 C 3.488887 2.748521 2.518888 2.756500 2.783646 13 H 3.800601 3.090513 2.724702 2.505684 3.075385 14 H 3.762071 2.531520 3.487923 3.748443 3.814875 15 H 4.347157 3.760980 2.802814 3.158990 2.623227 16 Br 4.602193 4.724196 3.273388 4.271784 2.797082 17 H 2.511568 3.237130 2.685596 3.693293 3.049962 18 H 4.102504 3.816564 4.692581 5.630096 4.886156 19 H 4.017593 3.084130 4.326959 5.056674 4.542395 20 H 2.877611 2.230767 4.279306 4.990916 4.831950 11 12 13 14 15 11 H 0.000000 12 C 3.484505 0.000000 13 H 3.739705 1.095999 0.000000 14 H 4.348169 1.095774 1.766377 0.000000 15 H 3.811111 1.094133 1.774699 1.772647 0.000000 16 Br 3.620409 3.361095 4.313317 3.812725 2.867835 17 H 2.459287 3.493961 4.318980 3.862634 3.776839 18 H 4.809334 4.140180 5.188439 3.889420 4.288594 19 H 4.816592 2.873594 3.897338 2.326952 3.080150 20 H 4.431270 3.541456 4.401581 3.140988 4.128418 16 17 18 19 20 16 Br 0.000000 17 H 2.485716 0.000000 18 H 2.949725 2.464076 0.000000 19 H 3.066569 3.077096 1.767858 0.000000 20 H 3.864680 2.530479 1.770493 1.776774 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071168 2.069948 -0.014428 2 6 0 0.130361 0.623200 -0.490292 3 6 0 1.318154 -0.241419 0.009173 4 6 0 2.623725 0.433147 -0.476170 5 1 0 3.479759 -0.212366 -0.248723 6 1 0 2.614331 0.597903 -1.560994 7 1 0 2.800821 1.396368 0.013157 8 6 0 1.244081 -1.646106 -0.620772 9 1 0 2.112758 -2.242456 -0.318763 10 1 0 0.339120 -2.176307 -0.312601 11 1 0 1.243977 -1.587544 -1.716575 12 6 0 1.343723 -0.361270 1.543498 13 1 0 2.174824 -1.002847 1.857924 14 1 0 1.480975 0.612802 2.026269 15 1 0 0.413026 -0.797891 1.918055 16 35 0 -1.637568 -0.221807 -0.002275 17 1 0 0.102876 0.586827 -1.582070 18 1 0 -0.801600 2.573163 -0.438366 19 1 0 0.001169 2.135807 1.074777 20 1 0 0.965585 2.614790 -0.338518 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6342401 1.1193994 0.9650751 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.8127873937 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003423 -0.000712 -0.000873 Ang= -0.41 deg. ExpMin= 1.43D-01 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=59256108. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2808.19197133 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000087544 0.000109060 -0.000220004 2 6 0.000397388 -0.000310393 0.000130777 3 6 -0.000525759 0.000075919 -0.000038924 4 6 0.000370520 -0.000409760 -0.000177165 5 1 -0.000095297 0.000141212 0.000033139 6 1 -0.000050330 0.000072175 0.000029990 7 1 0.000022180 0.000034778 0.000081036 8 6 0.000110784 -0.000044772 0.000512098 9 1 -0.000033426 -0.000007141 -0.000063716 10 1 0.000045865 -0.000031946 -0.000055394 11 1 -0.000039879 0.000004759 -0.000038144 12 6 0.000155019 0.000234287 -0.000316493 13 1 -0.000091604 -0.000091470 0.000057751 14 1 -0.000060813 -0.000006813 0.000024387 15 1 -0.000080619 -0.000004782 0.000073895 16 35 -0.000068617 0.000167836 -0.000141445 17 1 0.000045914 -0.000014220 0.000012086 18 1 -0.000009547 0.000018088 0.000045844 19 1 0.000047417 0.000019572 0.000004541 20 1 -0.000051651 0.000043611 0.000045742 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525759 RMS 0.000162292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000350726 RMS 0.000093600 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 DE= -7.26D-05 DEPred=-7.81D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 9.87D-02 DXNew= 4.2426D-01 2.9606D-01 Trust test= 9.29D-01 RLast= 9.87D-02 DXMaxT set to 2.96D-01 ITU= 1 0 -1 0 1 0 0 Eigenvalues --- 0.00237 0.00237 0.00244 0.00304 0.00692 Eigenvalues --- 0.03113 0.04692 0.04881 0.05252 0.05290 Eigenvalues --- 0.05389 0.05410 0.05490 0.05523 0.05537 Eigenvalues --- 0.05557 0.05611 0.05895 0.10695 0.12905 Eigenvalues --- 0.15096 0.15446 0.15761 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16033 0.16264 0.16488 0.16866 0.19106 Eigenvalues --- 0.24822 0.28151 0.28414 0.28553 0.28741 Eigenvalues --- 0.31626 0.34665 0.34790 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34825 0.34993 0.35098 0.35895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.29702134D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95335 0.04665 Iteration 1 RMS(Cart)= 0.00435775 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88022 0.00011 -0.00027 0.00100 0.00073 2.88095 R2 2.06549 0.00000 0.00001 -0.00001 0.00001 2.06550 R3 2.06630 0.00003 0.00009 -0.00011 -0.00001 2.06628 R4 2.07170 -0.00008 0.00005 -0.00030 -0.00026 2.07145 R5 2.93236 -0.00020 -0.00023 -0.00016 -0.00039 2.93197 R6 3.81602 0.00012 -0.00005 0.00136 0.00131 3.81732 R7 2.06496 -0.00001 0.00005 -0.00012 -0.00007 2.06489 R8 2.92457 0.00027 -0.00024 0.00157 0.00133 2.92590 R9 2.91255 0.00035 -0.00020 0.00172 0.00152 2.91407 R10 2.90869 0.00012 -0.00025 0.00103 0.00078 2.90947 R11 2.07114 -0.00009 0.00006 -0.00035 -0.00030 2.07084 R12 2.07360 -0.00002 0.00003 -0.00008 -0.00005 2.07355 R13 2.06888 -0.00007 0.00002 -0.00022 -0.00019 2.06869 R14 2.07134 -0.00005 0.00005 -0.00024 -0.00019 2.07115 R15 2.06581 -0.00007 0.00001 -0.00018 -0.00016 2.06564 R16 2.07372 0.00000 0.00003 -0.00002 0.00001 2.07373 R17 2.07114 -0.00006 0.00005 -0.00025 -0.00020 2.07093 R18 2.07071 -0.00003 0.00009 -0.00024 -0.00016 2.07056 R19 2.06761 0.00005 0.00003 0.00008 0.00011 2.06772 A1 1.92509 -0.00008 -0.00012 -0.00020 -0.00033 1.92476 A2 1.95052 -0.00002 -0.00001 0.00004 0.00003 1.95055 A3 1.92598 0.00000 0.00007 -0.00007 -0.00001 1.92597 A4 1.88338 0.00004 0.00004 0.00004 0.00008 1.88345 A5 1.88387 0.00003 0.00003 0.00003 0.00006 1.88393 A6 1.89312 0.00002 0.00000 0.00018 0.00018 1.89330 A7 2.04669 0.00022 -0.00026 0.00147 0.00122 2.04791 A8 1.86267 -0.00031 -0.00003 -0.00242 -0.00245 1.86023 A9 1.92044 0.00000 0.00033 0.00024 0.00056 1.92100 A10 1.93822 0.00005 -0.00018 -0.00027 -0.00045 1.93777 A11 1.89896 -0.00008 0.00023 0.00003 0.00026 1.89921 A12 1.77778 0.00010 -0.00007 0.00084 0.00077 1.77855 A13 1.87752 0.00012 -0.00001 0.00107 0.00105 1.87857 A14 1.91716 0.00011 0.00015 0.00059 0.00074 1.91790 A15 1.95730 -0.00018 -0.00033 -0.00050 -0.00083 1.95647 A16 1.88559 -0.00014 -0.00003 -0.00059 -0.00062 1.88497 A17 1.90979 0.00003 0.00008 -0.00042 -0.00035 1.90944 A18 1.91480 0.00007 0.00015 -0.00014 0.00001 1.91481 A19 1.91463 -0.00019 0.00000 -0.00136 -0.00135 1.91328 A20 1.94794 -0.00009 0.00008 -0.00052 -0.00044 1.94749 A21 1.96035 0.00003 0.00005 0.00035 0.00040 1.96076 A22 1.87579 0.00013 -0.00006 0.00066 0.00060 1.87638 A23 1.87453 0.00007 -0.00007 0.00035 0.00028 1.87481 A24 1.88720 0.00006 -0.00001 0.00059 0.00058 1.88778 A25 1.92320 -0.00006 0.00002 -0.00041 -0.00039 1.92281 A26 1.94615 -0.00002 -0.00003 0.00003 0.00000 1.94615 A27 1.93854 -0.00004 0.00006 -0.00025 -0.00018 1.93835 A28 1.89074 0.00004 -0.00001 0.00014 0.00013 1.89087 A29 1.87994 0.00005 -0.00006 0.00042 0.00035 1.88030 A30 1.88316 0.00004 0.00001 0.00011 0.00012 1.88328 A31 1.92213 -0.00015 0.00013 -0.00130 -0.00116 1.92097 A32 1.95200 0.00001 -0.00011 0.00059 0.00048 1.95248 A33 1.93712 -0.00010 -0.00001 -0.00059 -0.00060 1.93653 A34 1.87443 0.00010 0.00005 0.00062 0.00066 1.87509 A35 1.88938 0.00010 0.00003 0.00017 0.00020 1.88958 A36 1.88647 0.00006 -0.00010 0.00057 0.00048 1.88695 D1 3.13400 0.00005 0.00115 0.00642 0.00757 3.14157 D2 -0.96357 0.00002 0.00070 0.00510 0.00580 -0.95777 D3 0.95198 -0.00001 0.00075 0.00498 0.00573 0.95771 D4 -1.05404 0.00004 0.00111 0.00636 0.00746 -1.04658 D5 1.13158 0.00001 0.00066 0.00504 0.00569 1.13727 D6 3.04712 -0.00002 0.00070 0.00492 0.00563 3.05275 D7 1.05404 0.00006 0.00115 0.00656 0.00771 1.06175 D8 -3.04353 0.00002 0.00070 0.00524 0.00594 -3.03759 D9 -1.12798 -0.00001 0.00075 0.00512 0.00587 -1.12211 D10 -1.05034 -0.00011 -0.00034 0.00280 0.00246 -1.04788 D11 -3.09867 -0.00006 -0.00038 0.00257 0.00219 -3.09648 D12 1.05041 -0.00010 -0.00045 0.00267 0.00222 1.05263 D13 3.08536 0.00010 0.00006 0.00519 0.00525 3.09061 D14 1.03704 0.00015 0.00001 0.00496 0.00498 1.04201 D15 -1.09707 0.00011 -0.00006 0.00507 0.00501 -1.09207 D16 1.14237 0.00000 0.00011 0.00431 0.00442 1.14679 D17 -0.90596 0.00005 0.00007 0.00408 0.00415 -0.90181 D18 -3.04007 0.00000 0.00000 0.00418 0.00418 -3.03589 D19 -3.02139 -0.00007 0.00080 -0.00006 0.00074 -3.02065 D20 -0.94436 -0.00009 0.00078 -0.00045 0.00032 -0.94404 D21 1.17844 -0.00005 0.00085 0.00018 0.00104 1.17948 D22 -0.95265 0.00004 0.00096 0.00090 0.00186 -0.95079 D23 1.12439 0.00002 0.00093 0.00051 0.00144 1.12583 D24 -3.03600 0.00006 0.00101 0.00115 0.00216 -3.03384 D25 1.13128 0.00006 0.00117 0.00014 0.00131 1.13259 D26 -3.07487 0.00003 0.00114 -0.00025 0.00089 -3.07398 D27 -0.95207 0.00007 0.00122 0.00039 0.00161 -0.95047 D28 3.08314 0.00006 -0.00056 -0.00385 -0.00441 3.07872 D29 -1.09977 0.00005 -0.00058 -0.00394 -0.00452 -1.10428 D30 1.00131 0.00006 -0.00054 -0.00395 -0.00448 0.99683 D31 1.03985 -0.00006 -0.00061 -0.00512 -0.00573 1.03412 D32 3.14013 -0.00007 -0.00063 -0.00520 -0.00583 3.13430 D33 -1.04197 -0.00006 -0.00059 -0.00521 -0.00580 -1.04777 D34 -1.04090 -0.00004 -0.00078 -0.00417 -0.00495 -1.04585 D35 1.05938 -0.00005 -0.00079 -0.00426 -0.00505 1.05433 D36 -3.12273 -0.00005 -0.00075 -0.00427 -0.00502 -3.12775 D37 3.11064 -0.00001 0.00020 0.00411 0.00431 3.11495 D38 -1.08968 0.00002 0.00028 0.00440 0.00468 -1.08500 D39 1.01863 0.00003 0.00008 0.00513 0.00520 1.02384 D40 -1.09063 0.00005 0.00002 0.00485 0.00487 -1.08576 D41 0.99224 0.00008 0.00010 0.00514 0.00524 0.99748 D42 3.10055 0.00009 -0.00010 0.00586 0.00576 3.10631 D43 0.97519 -0.00007 0.00013 0.00379 0.00392 0.97911 D44 3.05806 -0.00004 0.00021 0.00408 0.00429 3.06235 D45 -1.11681 -0.00003 0.00000 0.00481 0.00481 -1.11200 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.015945 0.001800 NO RMS Displacement 0.004358 0.001200 NO Predicted change in Energy=-4.227973D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118934 -0.028969 -0.032929 2 6 0 0.042447 -0.000303 1.482769 3 6 0 1.488185 0.034218 2.044822 4 6 0 2.214428 -1.240474 1.549822 5 1 0 3.198097 -1.312503 2.027397 6 1 0 1.655394 -2.149034 1.806757 7 1 0 2.375533 -1.233702 0.467060 8 6 0 1.452947 -0.005488 3.585967 9 1 0 2.472401 -0.045939 3.986347 10 1 0 0.956261 0.876630 3.998302 11 1 0 0.917219 -0.893194 3.945407 12 6 0 2.262666 1.279177 1.575033 13 1 0 3.267622 1.283863 2.012090 14 1 0 2.378327 1.300883 0.485680 15 1 0 1.751273 2.196780 1.881195 16 35 0 -1.031307 1.576463 2.147169 17 1 0 -0.490541 -0.841511 1.932509 18 1 0 -1.178378 -0.051833 -0.300764 19 1 0 0.328388 0.850099 -0.504874 20 1 0 0.354161 -0.925632 -0.449759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524535 0.000000 3 C 2.627522 1.551532 0.000000 4 C 3.068782 2.502003 1.548320 0.000000 5 H 4.110364 3.460724 2.176640 1.095842 0.000000 6 H 3.320746 2.706216 2.202549 1.097276 1.768728 7 H 2.814913 2.827760 2.210055 1.094703 1.765636 8 C 3.945601 2.532385 1.542059 2.500186 2.680108 9 H 4.782246 3.489220 2.178216 2.725824 2.443011 10 H 4.269306 2.816375 2.192871 3.472775 3.701702 11 H 4.200911 2.761714 2.190506 2.746303 3.009482 12 C 3.157342 2.564167 1.539625 2.520239 2.792215 13 H 4.168261 3.511555 2.174646 2.774020 2.597342 14 H 2.876417 2.853701 2.197208 2.760029 3.143040 15 H 3.480733 2.811761 2.184643 3.484112 3.798650 16 Br 2.857037 2.020041 2.955814 4.338981 5.123312 17 H 2.158995 1.092691 2.166765 2.760884 3.719797 18 H 1.093014 2.161958 3.552427 4.043349 5.114993 19 H 1.093431 2.180751 2.917489 3.485602 4.395961 20 H 1.096162 2.165194 2.903490 2.749189 3.791298 6 7 8 9 10 6 H 0.000000 7 H 1.775167 0.000000 8 C 2.793092 3.476673 0.000000 9 H 3.137056 3.715581 1.096005 0.000000 10 H 3.800828 4.351724 1.093091 1.774812 0.000000 11 H 2.587636 3.787020 1.097372 1.771471 1.771045 12 C 3.489284 2.748619 2.519893 2.759412 2.782259 13 H 3.798187 3.085624 2.726272 2.509669 3.074616 14 H 3.764280 2.534655 3.489228 3.751993 3.813237 15 H 4.347508 3.762670 2.800933 3.159348 2.618583 16 Br 4.605819 4.725077 3.277839 4.276767 2.804797 17 H 2.516042 3.242798 2.685145 3.691912 3.051679 18 H 4.107329 3.823173 4.693900 5.630945 4.888834 19 H 4.012403 3.078585 4.328007 5.056752 4.546814 20 H 2.877808 2.240850 4.282649 4.993980 4.836932 11 12 13 14 15 11 H 0.000000 12 C 3.485412 0.000000 13 H 3.741883 1.095891 0.000000 14 H 4.349543 1.095692 1.766654 0.000000 15 H 3.808484 1.094191 1.774787 1.772933 0.000000 16 Br 3.623482 3.356483 4.310993 3.802907 2.863265 17 H 2.456872 3.493602 4.318257 3.861810 3.776185 18 H 4.809302 4.138960 5.186550 3.885677 4.289529 19 H 4.815682 2.872552 3.893888 2.320917 3.087309 20 H 4.431204 3.550121 4.408041 3.151137 4.139411 16 17 18 19 20 16 Br 0.000000 17 H 2.486987 0.000000 18 H 2.943697 2.466621 0.000000 19 H 3.067525 3.077828 1.767904 0.000000 20 H 3.863164 2.528992 1.770424 1.776773 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067345 2.070001 -0.015515 2 6 0 0.130670 0.623126 -0.491699 3 6 0 1.318456 -0.240408 0.009024 4 6 0 2.625661 0.437211 -0.469872 5 1 0 3.480447 -0.209235 -0.241143 6 1 0 2.619509 0.605014 -1.554224 7 1 0 2.800780 1.398755 0.023222 8 6 0 1.249839 -1.644648 -0.624496 9 1 0 2.121369 -2.237604 -0.324386 10 1 0 0.347527 -2.179435 -0.316790 11 1 0 1.248533 -1.583308 -1.720151 12 6 0 1.338624 -0.363484 1.543590 13 1 0 2.172651 -1.000723 1.858715 14 1 0 1.467542 0.610095 2.029454 15 1 0 0.409239 -0.807536 1.912798 16 35 0 -1.637283 -0.222756 -0.002422 17 1 0 0.103707 0.586232 -1.583434 18 1 0 -0.809923 2.568931 -0.435217 19 1 0 0.002480 2.135670 1.074013 20 1 0 0.957459 2.618809 -0.344266 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6338727 1.1191636 0.9648435 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7488891482 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000611 0.000518 -0.000598 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19197402 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036505 -0.000029676 -0.000017932 2 6 0.000232359 -0.000061519 0.000027821 3 6 -0.000256719 0.000091402 -0.000143818 4 6 0.000034540 -0.000080142 -0.000000416 5 1 -0.000013807 0.000048079 0.000029402 6 1 -0.000012814 0.000032191 0.000003152 7 1 -0.000044551 0.000044248 -0.000003655 8 6 -0.000019620 -0.000020120 0.000016773 9 1 -0.000000148 0.000015082 -0.000023243 10 1 -0.000047326 0.000025008 -0.000043157 11 1 0.000001927 0.000000245 -0.000038649 12 6 0.000067884 0.000040539 0.000027946 13 1 0.000013534 -0.000012194 0.000024173 14 1 -0.000038967 -0.000026095 0.000014673 15 1 -0.000014705 -0.000038962 -0.000010733 16 35 -0.000005474 0.000025759 0.000084437 17 1 -0.000036482 -0.000010310 -0.000016996 18 1 0.000024891 -0.000015608 0.000053244 19 1 0.000024401 0.000017568 0.000018209 20 1 0.000054571 -0.000045494 -0.000001231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256719 RMS 0.000059440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348817 RMS 0.000052123 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 DE= -2.70D-06 DEPred=-4.23D-06 R= 6.38D-01 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 4.9791D-01 9.5178D-02 Trust test= 6.38D-01 RLast= 3.17D-02 DXMaxT set to 2.96D-01 ITU= 1 1 0 -1 0 1 0 0 Eigenvalues --- 0.00235 0.00237 0.00249 0.00327 0.00702 Eigenvalues --- 0.03076 0.04714 0.04869 0.05283 0.05337 Eigenvalues --- 0.05393 0.05408 0.05459 0.05532 0.05540 Eigenvalues --- 0.05563 0.05611 0.05962 0.10594 0.12920 Eigenvalues --- 0.14093 0.15377 0.15665 0.15993 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16005 0.16018 Eigenvalues --- 0.16145 0.16174 0.16399 0.16853 0.20642 Eigenvalues --- 0.24705 0.27882 0.28221 0.28545 0.29193 Eigenvalues --- 0.33616 0.34612 0.34786 0.34803 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34984 0.35099 0.35288 0.36926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-5.22799553D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81603 0.17258 0.01139 Iteration 1 RMS(Cart)= 0.00098895 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88095 -0.00008 -0.00020 -0.00007 -0.00027 2.88068 R2 2.06550 -0.00003 0.00000 -0.00008 -0.00008 2.06542 R3 2.06628 0.00002 0.00002 0.00000 0.00002 2.06631 R4 2.07145 0.00005 0.00006 0.00005 0.00011 2.07155 R5 2.93197 -0.00035 0.00002 -0.00110 -0.00108 2.93089 R6 3.81732 0.00006 -0.00025 0.00090 0.00065 3.81797 R7 2.06489 0.00002 0.00003 -0.00001 0.00002 2.06490 R8 2.92590 -0.00006 -0.00030 0.00026 -0.00004 2.92586 R9 2.91407 -0.00009 -0.00033 0.00016 -0.00017 2.91390 R10 2.90947 -0.00003 -0.00021 0.00014 -0.00006 2.90941 R11 2.07084 -0.00001 0.00007 -0.00011 -0.00004 2.07080 R12 2.07355 -0.00002 0.00002 -0.00007 -0.00005 2.07350 R13 2.06869 0.00000 0.00004 -0.00006 -0.00002 2.06867 R14 2.07115 0.00000 0.00005 -0.00007 -0.00002 2.07113 R15 2.06564 0.00002 0.00003 -0.00003 0.00001 2.06565 R16 2.07373 -0.00002 0.00000 -0.00005 -0.00004 2.07369 R17 2.07093 0.00002 0.00005 -0.00001 0.00004 2.07097 R18 2.07056 -0.00002 0.00005 -0.00011 -0.00006 2.07050 R19 2.06772 -0.00003 -0.00001 -0.00006 -0.00007 2.06765 A1 1.92476 -0.00007 0.00003 -0.00034 -0.00031 1.92445 A2 1.95055 -0.00003 -0.00001 -0.00013 -0.00013 1.95042 A3 1.92597 -0.00002 0.00002 -0.00012 -0.00010 1.92587 A4 1.88345 0.00005 -0.00001 0.00025 0.00024 1.88369 A5 1.88393 0.00004 0.00000 0.00020 0.00020 1.88413 A6 1.89330 0.00002 -0.00003 0.00017 0.00013 1.89343 A7 2.04791 -0.00012 -0.00029 0.00006 -0.00022 2.04768 A8 1.86023 0.00015 0.00044 -0.00002 0.00043 1.86065 A9 1.92100 0.00000 -0.00002 0.00000 -0.00002 1.92098 A10 1.93777 -0.00007 0.00004 -0.00019 -0.00015 1.93761 A11 1.89921 0.00007 0.00001 0.00032 0.00033 1.89954 A12 1.77855 -0.00003 -0.00016 -0.00022 -0.00038 1.77817 A13 1.87857 -0.00003 -0.00020 -0.00003 -0.00023 1.87834 A14 1.91790 -0.00004 -0.00010 0.00012 0.00002 1.91792 A15 1.95647 0.00006 0.00007 0.00040 0.00047 1.95694 A16 1.88497 0.00004 0.00011 -0.00023 -0.00013 1.88485 A17 1.90944 -0.00002 0.00008 -0.00024 -0.00016 1.90928 A18 1.91481 -0.00001 0.00004 -0.00004 0.00000 1.91480 A19 1.91328 -0.00004 0.00025 -0.00051 -0.00026 1.91301 A20 1.94749 -0.00002 0.00010 -0.00028 -0.00018 1.94731 A21 1.96076 -0.00007 -0.00006 -0.00033 -0.00040 1.96036 A22 1.87638 0.00004 -0.00012 0.00045 0.00032 1.87670 A23 1.87481 0.00007 -0.00007 0.00046 0.00039 1.87520 A24 1.88778 0.00004 -0.00011 0.00029 0.00018 1.88796 A25 1.92281 -0.00002 0.00008 -0.00018 -0.00011 1.92270 A26 1.94615 -0.00006 -0.00001 -0.00033 -0.00034 1.94581 A27 1.93835 -0.00003 0.00005 -0.00025 -0.00020 1.93816 A28 1.89087 0.00005 -0.00003 0.00030 0.00027 1.89114 A29 1.88030 0.00003 -0.00008 0.00031 0.00023 1.88053 A30 1.88328 0.00004 -0.00002 0.00019 0.00017 1.88346 A31 1.92097 -0.00001 0.00025 -0.00031 -0.00006 1.92091 A32 1.95248 -0.00006 -0.00012 -0.00018 -0.00029 1.95219 A33 1.93653 -0.00002 0.00011 -0.00029 -0.00018 1.93635 A34 1.87509 0.00004 -0.00011 0.00035 0.00024 1.87533 A35 1.88958 0.00003 -0.00003 0.00025 0.00022 1.88980 A36 1.88695 0.00003 -0.00011 0.00021 0.00010 1.88705 D1 3.14157 0.00001 -0.00111 -0.00008 -0.00120 3.14037 D2 -0.95777 -0.00003 -0.00090 -0.00031 -0.00121 -0.95898 D3 0.95771 0.00001 -0.00087 -0.00058 -0.00145 0.95626 D4 -1.04658 0.00001 -0.00110 -0.00009 -0.00119 -1.04777 D5 1.13727 -0.00003 -0.00089 -0.00031 -0.00120 1.13607 D6 3.05275 0.00001 -0.00086 -0.00058 -0.00144 3.05131 D7 1.06175 0.00001 -0.00114 -0.00004 -0.00118 1.06056 D8 -3.03759 -0.00003 -0.00092 -0.00027 -0.00119 -3.03878 D9 -1.12211 0.00001 -0.00090 -0.00054 -0.00144 -1.12355 D10 -1.04788 0.00003 -0.00053 -0.00029 -0.00083 -1.04871 D11 -3.09648 0.00001 -0.00050 -0.00006 -0.00056 -3.09704 D12 1.05263 0.00001 -0.00052 -0.00037 -0.00089 1.05174 D13 3.09061 -0.00003 -0.00095 -0.00015 -0.00110 3.08951 D14 1.04201 -0.00005 -0.00091 0.00008 -0.00083 1.04118 D15 -1.09207 -0.00004 -0.00094 -0.00023 -0.00116 -1.09323 D16 1.14679 0.00000 -0.00079 0.00004 -0.00075 1.14604 D17 -0.90181 -0.00001 -0.00075 0.00027 -0.00048 -0.90229 D18 -3.03589 -0.00001 -0.00077 -0.00004 -0.00080 -3.03669 D19 -3.02065 0.00002 0.00006 -0.00054 -0.00048 -3.02114 D20 -0.94404 0.00003 0.00013 -0.00050 -0.00037 -0.94440 D21 1.17948 0.00001 0.00002 -0.00056 -0.00054 1.17894 D22 -0.95079 -0.00002 -0.00011 -0.00054 -0.00065 -0.95144 D23 1.12583 -0.00001 -0.00004 -0.00050 -0.00053 1.12529 D24 -3.03384 -0.00002 -0.00015 -0.00056 -0.00071 -3.03455 D25 1.13259 -0.00002 0.00004 -0.00086 -0.00082 1.13177 D26 -3.07398 -0.00001 0.00012 -0.00082 -0.00070 -3.07469 D27 -0.95047 -0.00003 0.00000 -0.00088 -0.00088 -0.95135 D28 3.07872 -0.00001 0.00067 0.00056 0.00124 3.07996 D29 -1.10428 -0.00001 0.00069 0.00059 0.00128 -1.10300 D30 0.99683 -0.00002 0.00069 0.00045 0.00114 0.99797 D31 1.03412 0.00002 0.00090 0.00066 0.00157 1.03569 D32 3.13430 0.00002 0.00092 0.00070 0.00161 3.13592 D33 -1.04777 0.00001 0.00092 0.00055 0.00147 -1.04630 D34 -1.04585 0.00003 0.00072 0.00111 0.00183 -1.04402 D35 1.05433 0.00003 0.00074 0.00115 0.00188 1.05621 D36 -3.12775 0.00002 0.00074 0.00100 0.00174 -3.12601 D37 3.11495 0.00000 -0.00074 0.00102 0.00028 3.11523 D38 -1.08500 0.00001 -0.00079 0.00114 0.00035 -1.08465 D39 1.02384 -0.00001 -0.00094 0.00109 0.00016 1.02399 D40 -1.08576 -0.00001 -0.00089 0.00108 0.00019 -1.08557 D41 0.99748 -0.00001 -0.00094 0.00120 0.00026 0.99774 D42 3.10631 -0.00003 -0.00109 0.00115 0.00007 3.10638 D43 0.97911 0.00002 -0.00069 0.00063 -0.00006 0.97905 D44 3.06235 0.00003 -0.00074 0.00075 0.00001 3.06236 D45 -1.11200 0.00001 -0.00088 0.00070 -0.00018 -1.11219 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.000989 0.001200 YES Predicted change in Energy=-6.002694D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118353 -0.028529 -0.032754 2 6 0 0.042713 -0.000437 1.482845 3 6 0 1.487922 0.034298 2.044660 4 6 0 2.213882 -1.240645 1.549952 5 1 0 3.197727 -1.312191 2.027186 6 1 0 1.654785 -2.148924 1.807626 7 1 0 2.374176 -1.234080 0.467080 8 6 0 1.452747 -0.005235 3.585723 9 1 0 2.472290 -0.044253 3.985990 10 1 0 0.954773 0.876377 3.997595 11 1 0 0.918113 -0.893608 3.945078 12 6 0 2.262966 1.278810 1.574723 13 1 0 3.267928 1.283027 2.011820 14 1 0 2.378411 1.300084 0.485370 15 1 0 1.751812 2.196553 1.880736 16 35 0 -1.031606 1.575809 2.148602 17 1 0 -0.490319 -0.841868 1.932137 18 1 0 -1.177759 -0.052842 -0.300442 19 1 0 0.327774 0.851523 -0.504026 20 1 0 0.356208 -0.924339 -0.449901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524392 0.000000 3 C 2.626730 1.550959 0.000000 4 C 3.068143 2.501318 1.548300 0.000000 5 H 4.109443 3.459931 2.176413 1.095820 0.000000 6 H 3.320706 2.705597 2.202382 1.097250 1.768897 7 H 2.813518 2.826548 2.209748 1.094692 1.765862 8 C 3.944904 2.531860 1.541971 2.499985 2.679949 9 H 4.781420 3.488624 2.178052 2.726244 2.443530 10 H 4.267806 2.815071 2.192556 3.472476 3.701782 11 H 4.200687 2.761643 2.190270 2.745192 3.008349 12 C 3.156548 2.564067 1.539592 2.520055 2.791377 13 H 4.167416 3.511283 2.174586 2.773672 2.596213 14 H 2.875325 2.853384 2.196946 2.759658 3.142047 15 H 3.479935 2.811779 2.184457 3.483856 3.797816 16 Br 2.857665 2.020383 2.955517 4.338662 5.122748 17 H 2.158860 1.092699 2.166510 2.760035 3.719129 18 H 1.092973 2.161576 3.551472 4.042037 5.113579 19 H 1.093443 2.180539 2.917121 3.486172 4.396058 20 H 1.096218 2.165036 2.902170 2.747801 3.789541 6 7 8 9 10 6 H 0.000000 7 H 1.775254 0.000000 8 C 2.792463 3.476352 0.000000 9 H 3.137391 3.715917 1.095994 0.000000 10 H 3.799793 4.351238 1.093095 1.774979 0.000000 11 H 2.585963 3.785830 1.097350 1.771593 1.771143 12 C 3.489053 2.748428 2.519791 2.758355 2.782739 13 H 3.797659 3.085586 2.726109 2.508397 3.075606 14 H 3.763995 2.534234 3.488968 3.751053 3.813397 15 H 4.347175 3.762313 2.800766 3.157910 2.619013 16 Br 4.605062 4.724653 3.276740 4.275264 2.802442 17 H 2.515029 3.241227 2.685109 3.692093 3.050701 18 H 4.106192 3.821080 4.692985 5.629958 4.887153 19 H 4.013400 3.079049 4.327313 5.055848 4.545144 20 H 2.877905 2.238076 4.281753 4.992943 4.835398 11 12 13 14 15 11 H 0.000000 12 C 3.485200 0.000000 13 H 3.741237 1.095911 0.000000 14 H 4.349062 1.095659 1.766800 0.000000 15 H 3.808629 1.094155 1.774915 1.772944 0.000000 16 Br 3.623085 3.357343 4.311662 3.804022 2.864348 17 H 2.457293 3.493652 4.318096 3.861438 3.776479 18 H 4.808743 4.138615 5.186062 3.885132 4.289487 19 H 4.815445 2.872061 3.893608 2.320608 3.086110 20 H 4.430860 3.548055 4.405751 3.148348 4.137577 16 17 18 19 20 16 Br 0.000000 17 H 2.486968 0.000000 18 H 2.944772 2.465673 0.000000 19 H 3.067399 3.077619 1.768036 0.000000 20 H 3.863805 2.529331 1.770565 1.776914 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068861 2.069936 -0.015388 2 6 0 0.131125 0.623161 -0.491555 3 6 0 1.318033 -0.240623 0.009045 4 6 0 2.625337 0.435853 -0.471131 5 1 0 3.479727 -0.210900 -0.241891 6 1 0 2.618604 0.602447 -1.555639 7 1 0 2.800684 1.397848 0.020975 8 6 0 1.248244 -1.645079 -0.623656 9 1 0 2.118856 -2.238801 -0.322438 10 1 0 0.344919 -2.178297 -0.316184 11 1 0 1.247798 -1.584173 -1.719314 12 6 0 1.339488 -0.362921 1.543622 13 1 0 2.173501 -1.000441 1.858281 14 1 0 1.469258 0.610963 2.028575 15 1 0 0.410118 -0.806200 1.913688 16 35 0 -1.637406 -0.222384 -0.002375 17 1 0 0.103779 0.586313 -1.583290 18 1 0 -0.807484 2.569529 -0.436120 19 1 0 0.002934 2.135460 1.074098 20 1 0 0.959985 2.617747 -0.343250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6341920 1.1192495 0.9649474 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7723855551 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000093 0.000208 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19197495 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0065 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001330 -0.000000999 -0.000030892 2 6 0.000066516 -0.000012033 0.000034731 3 6 -0.000083186 0.000018747 -0.000020021 4 6 0.000030976 -0.000030960 -0.000005383 5 1 0.000000412 0.000010633 0.000009401 6 1 0.000004706 0.000007683 -0.000002132 7 1 0.000002942 0.000005859 0.000006587 8 6 -0.000007493 0.000004552 0.000017407 9 1 -0.000008054 0.000006334 0.000002926 10 1 -0.000016413 0.000006679 -0.000008520 11 1 -0.000001932 0.000001249 -0.000008748 12 6 0.000015105 0.000017113 0.000021807 13 1 -0.000006765 0.000001890 0.000007317 14 1 -0.000009587 0.000000811 -0.000000563 15 1 -0.000007811 -0.000001073 -0.000006898 16 35 0.000001892 -0.000006291 -0.000003531 17 1 -0.000012243 -0.000012923 -0.000010518 18 1 0.000008251 -0.000008936 -0.000000695 19 1 0.000009526 -0.000002447 -0.000001232 20 1 0.000014488 -0.000005888 -0.000001042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083186 RMS 0.000018241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065297 RMS 0.000008924 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 DE= -9.26D-07 DEPred=-6.00D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 7.14D-03 DXMaxT set to 2.96D-01 ITU= 0 1 1 0 -1 0 1 0 0 Eigenvalues --- 0.00233 0.00237 0.00248 0.00326 0.00700 Eigenvalues --- 0.03035 0.04703 0.04927 0.05285 0.05334 Eigenvalues --- 0.05388 0.05420 0.05436 0.05536 0.05542 Eigenvalues --- 0.05565 0.05594 0.06068 0.10416 0.13037 Eigenvalues --- 0.13524 0.15371 0.15658 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16012 0.16019 Eigenvalues --- 0.16109 0.16175 0.16377 0.16769 0.20470 Eigenvalues --- 0.24515 0.27139 0.28195 0.28574 0.29245 Eigenvalues --- 0.33385 0.34611 0.34794 0.34809 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34822 Eigenvalues --- 0.34977 0.35060 0.35379 0.36207 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.85674680D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18061 -0.15030 -0.03011 -0.00020 Iteration 1 RMS(Cart)= 0.00017532 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88068 0.00001 -0.00003 0.00008 0.00006 2.88074 R2 2.06542 0.00000 -0.00001 0.00000 -0.00001 2.06541 R3 2.06631 0.00000 0.00000 -0.00001 0.00000 2.06631 R4 2.07155 0.00000 0.00001 0.00000 0.00001 2.07156 R5 2.93089 -0.00007 -0.00021 -0.00009 -0.00029 2.93059 R6 3.81797 0.00000 0.00016 -0.00007 0.00009 3.81806 R7 2.06490 0.00001 0.00000 0.00003 0.00003 2.06493 R8 2.92586 0.00003 0.00003 0.00012 0.00015 2.92602 R9 2.91390 0.00000 0.00002 0.00001 0.00003 2.91393 R10 2.90941 0.00000 0.00001 0.00003 0.00004 2.90945 R11 2.07080 0.00000 -0.00002 0.00000 -0.00001 2.07079 R12 2.07350 -0.00001 -0.00001 -0.00001 -0.00002 2.07348 R13 2.06867 0.00000 -0.00001 0.00000 -0.00001 2.06866 R14 2.07113 0.00000 -0.00001 0.00000 -0.00001 2.07112 R15 2.06565 0.00000 0.00000 0.00001 0.00000 2.06566 R16 2.07369 -0.00001 -0.00001 -0.00001 -0.00002 2.07367 R17 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 R18 2.07050 0.00000 -0.00002 0.00002 0.00000 2.07050 R19 2.06765 0.00000 -0.00001 0.00000 -0.00001 2.06764 A1 1.92445 -0.00001 -0.00007 0.00000 -0.00006 1.92439 A2 1.95042 0.00000 -0.00002 0.00001 -0.00001 1.95041 A3 1.92587 0.00000 -0.00002 -0.00002 -0.00003 1.92583 A4 1.88369 0.00001 0.00005 0.00001 0.00006 1.88375 A5 1.88413 0.00001 0.00004 0.00000 0.00004 1.88417 A6 1.89343 0.00000 0.00003 -0.00001 0.00002 1.89345 A7 2.04768 0.00000 0.00000 0.00005 0.00004 2.04773 A8 1.86065 0.00001 0.00000 -0.00005 -0.00004 1.86061 A9 1.92098 -0.00001 0.00001 -0.00006 -0.00005 1.92094 A10 1.93761 -0.00002 -0.00004 -0.00007 -0.00011 1.93750 A11 1.89954 0.00001 0.00007 0.00011 0.00017 1.89971 A12 1.77817 0.00000 -0.00005 0.00001 -0.00003 1.77814 A13 1.87834 0.00000 -0.00001 0.00004 0.00003 1.87838 A14 1.91792 -0.00001 0.00003 0.00000 0.00003 1.91794 A15 1.95694 0.00000 0.00006 -0.00001 0.00005 1.95699 A16 1.88485 0.00001 -0.00004 0.00008 0.00004 1.88489 A17 1.90928 -0.00001 -0.00004 -0.00003 -0.00007 1.90922 A18 1.91480 0.00000 0.00000 -0.00008 -0.00008 1.91473 A19 1.91301 0.00000 -0.00009 0.00005 -0.00004 1.91298 A20 1.94731 0.00000 -0.00005 0.00001 -0.00004 1.94728 A21 1.96036 -0.00001 -0.00006 -0.00001 -0.00007 1.96029 A22 1.87670 0.00001 0.00008 0.00001 0.00008 1.87679 A23 1.87520 0.00001 0.00008 -0.00001 0.00007 1.87527 A24 1.88796 0.00000 0.00005 -0.00005 0.00000 1.88796 A25 1.92270 0.00000 -0.00003 0.00003 0.00000 1.92270 A26 1.94581 -0.00001 -0.00006 -0.00003 -0.00009 1.94572 A27 1.93816 -0.00001 -0.00004 -0.00002 -0.00006 1.93809 A28 1.89114 0.00001 0.00005 0.00000 0.00006 1.89119 A29 1.88053 0.00000 0.00005 -0.00001 0.00005 1.88057 A30 1.88346 0.00001 0.00004 0.00003 0.00006 1.88352 A31 1.92091 0.00000 -0.00005 0.00003 -0.00002 1.92088 A32 1.95219 -0.00001 -0.00004 -0.00006 -0.00010 1.95209 A33 1.93635 0.00000 -0.00005 0.00007 0.00002 1.93636 A34 1.87533 0.00001 0.00006 0.00000 0.00007 1.87540 A35 1.88980 0.00000 0.00005 0.00003 0.00008 1.88988 A36 1.88705 0.00000 0.00003 -0.00007 -0.00004 1.88701 D1 3.14037 0.00001 0.00001 -0.00002 -0.00001 3.14036 D2 -0.95898 -0.00001 -0.00005 -0.00012 -0.00017 -0.95915 D3 0.95626 0.00000 -0.00009 -0.00015 -0.00025 0.95601 D4 -1.04777 0.00001 0.00001 0.00000 0.00001 -1.04776 D5 1.13607 0.00000 -0.00005 -0.00010 -0.00015 1.13592 D6 3.05131 0.00000 -0.00009 -0.00013 -0.00023 3.05108 D7 1.06056 0.00001 0.00002 -0.00002 0.00000 1.06056 D8 -3.03878 -0.00001 -0.00004 -0.00012 -0.00016 -3.03894 D9 -1.12355 0.00000 -0.00008 -0.00015 -0.00023 -1.12378 D10 -1.04871 0.00000 -0.00007 -0.00008 -0.00016 -1.04887 D11 -3.09704 -0.00001 -0.00003 -0.00020 -0.00023 -3.09727 D12 1.05174 0.00000 -0.00009 -0.00010 -0.00019 1.05155 D13 3.08951 0.00000 -0.00004 0.00001 -0.00003 3.08948 D14 1.04118 -0.00001 0.00000 -0.00011 -0.00011 1.04107 D15 -1.09323 0.00000 -0.00006 -0.00001 -0.00006 -1.09329 D16 1.14604 0.00000 0.00000 -0.00003 -0.00003 1.14601 D17 -0.90229 -0.00001 0.00004 -0.00015 -0.00011 -0.90240 D18 -3.03669 0.00000 -0.00002 -0.00004 -0.00006 -3.03676 D19 -3.02114 0.00000 -0.00007 0.00020 0.00013 -3.02101 D20 -0.94440 0.00000 -0.00006 0.00024 0.00019 -0.94422 D21 1.17894 0.00000 -0.00007 0.00018 0.00011 1.17905 D22 -0.95144 0.00000 -0.00007 0.00026 0.00020 -0.95124 D23 1.12529 0.00000 -0.00006 0.00031 0.00025 1.12555 D24 -3.03455 0.00000 -0.00007 0.00025 0.00018 -3.03437 D25 1.13177 0.00000 -0.00011 0.00020 0.00009 1.13186 D26 -3.07469 0.00000 -0.00010 0.00025 0.00014 -3.07454 D27 -0.95135 0.00000 -0.00012 0.00019 0.00007 -0.95128 D28 3.07996 0.00000 0.00009 0.00026 0.00035 3.08031 D29 -1.10300 0.00000 0.00010 0.00026 0.00036 -1.10264 D30 0.99797 0.00000 0.00007 0.00026 0.00033 0.99830 D31 1.03569 0.00000 0.00011 0.00016 0.00028 1.03596 D32 3.13592 0.00000 0.00012 0.00017 0.00029 3.13620 D33 -1.04630 0.00000 0.00009 0.00017 0.00026 -1.04604 D34 -1.04402 0.00000 0.00018 0.00019 0.00038 -1.04364 D35 1.05621 0.00000 0.00019 0.00020 0.00039 1.05660 D36 -3.12601 0.00000 0.00017 0.00019 0.00036 -3.12565 D37 3.11523 0.00000 0.00018 -0.00005 0.00013 3.11536 D38 -1.08465 0.00000 0.00020 -0.00006 0.00014 -1.08451 D39 1.02399 -0.00001 0.00019 -0.00015 0.00004 1.02403 D40 -1.08557 0.00000 0.00018 -0.00002 0.00016 -1.08541 D41 0.99774 0.00000 0.00021 -0.00004 0.00017 0.99791 D42 3.10638 0.00000 0.00019 -0.00012 0.00007 3.10645 D43 0.97905 0.00001 0.00011 0.00002 0.00012 0.97917 D44 3.06236 0.00001 0.00013 0.00000 0.00013 3.06249 D45 -1.11219 0.00000 0.00011 -0.00008 0.00003 -1.11216 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000889 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-2.582178D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 -DE/DX = 0.0 ! ! R2 R(1,18) 1.093 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = -0.0001 ! ! R6 R(2,16) 2.0204 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5483 -DE/DX = 0.0 ! ! R9 R(3,8) 1.542 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5396 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0958 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0947 -DE/DX = 0.0 ! ! R14 R(8,9) 1.096 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0931 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0957 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.2629 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.7508 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.344 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.9277 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9529 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.4858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3236 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.6075 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0642 -DE/DX = 0.0 ! ! A10 A(3,2,16) 111.0171 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.8356 -DE/DX = 0.0 ! ! A12 A(16,2,17) 101.8816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.6212 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8887 -DE/DX = 0.0 ! ! A15 A(2,3,12) 112.1245 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.9937 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3939 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.7102 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6076 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5729 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.3204 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5272 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4412 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1724 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.1626 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.4868 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.0482 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.3542 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.7462 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9141 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.0598 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.8523 -DE/DX = 0.0 ! ! A33 A(3,12,15) 110.9445 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.4488 -DE/DX = 0.0 ! ! A35 A(13,12,15) 108.2777 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.1199 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 179.93 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -54.9454 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 54.7895 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -60.0325 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 65.0921 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 174.827 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.7659 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -174.1095 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -64.3746 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -60.0866 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -177.4471 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 60.2603 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 177.0158 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 59.6553 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -62.6373 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 65.6633 -DE/DX = 0.0 ! ! D17 D(17,2,3,8) -51.6971 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -173.9897 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -173.0984 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -54.1104 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 67.548 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -54.5134 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 64.4746 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -173.867 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 64.8455 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) -176.1665 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -54.5081 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) 176.4687 -DE/DX = 0.0 ! ! D29 D(2,3,8,10) -63.1971 -DE/DX = 0.0 ! ! D30 D(2,3,8,11) 57.1795 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) 59.3406 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) 179.6747 -DE/DX = 0.0 ! ! D33 D(4,3,8,11) -59.9486 -DE/DX = 0.0 ! ! D34 D(12,3,8,9) -59.8178 -DE/DX = 0.0 ! ! D35 D(12,3,8,10) 60.5164 -DE/DX = 0.0 ! ! D36 D(12,3,8,11) -179.107 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 178.4894 -DE/DX = 0.0 ! ! D38 D(2,3,12,14) -62.1458 -DE/DX = 0.0 ! ! D39 D(2,3,12,15) 58.6704 -DE/DX = 0.0 ! ! D40 D(4,3,12,13) -62.1986 -DE/DX = 0.0 ! ! D41 D(4,3,12,14) 57.1662 -DE/DX = 0.0 ! ! D42 D(4,3,12,15) 177.9825 -DE/DX = 0.0 ! ! D43 D(8,3,12,13) 56.0954 -DE/DX = 0.0 ! ! D44 D(8,3,12,14) 175.4601 -DE/DX = 0.0 ! ! D45 D(8,3,12,15) -63.7236 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118353 -0.028529 -0.032754 2 6 0 0.042713 -0.000437 1.482845 3 6 0 1.487922 0.034298 2.044660 4 6 0 2.213882 -1.240645 1.549952 5 1 0 3.197727 -1.312191 2.027186 6 1 0 1.654785 -2.148924 1.807626 7 1 0 2.374176 -1.234080 0.467080 8 6 0 1.452747 -0.005235 3.585723 9 1 0 2.472290 -0.044253 3.985990 10 1 0 0.954773 0.876377 3.997595 11 1 0 0.918113 -0.893608 3.945078 12 6 0 2.262966 1.278810 1.574723 13 1 0 3.267928 1.283027 2.011820 14 1 0 2.378411 1.300084 0.485370 15 1 0 1.751812 2.196553 1.880736 16 35 0 -1.031606 1.575809 2.148602 17 1 0 -0.490319 -0.841868 1.932137 18 1 0 -1.177759 -0.052842 -0.300442 19 1 0 0.327774 0.851523 -0.504026 20 1 0 0.356208 -0.924339 -0.449901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524392 0.000000 3 C 2.626730 1.550959 0.000000 4 C 3.068143 2.501318 1.548300 0.000000 5 H 4.109443 3.459931 2.176413 1.095820 0.000000 6 H 3.320706 2.705597 2.202382 1.097250 1.768897 7 H 2.813518 2.826548 2.209748 1.094692 1.765862 8 C 3.944904 2.531860 1.541971 2.499985 2.679949 9 H 4.781420 3.488624 2.178052 2.726244 2.443530 10 H 4.267806 2.815071 2.192556 3.472476 3.701782 11 H 4.200687 2.761643 2.190270 2.745192 3.008349 12 C 3.156548 2.564067 1.539592 2.520055 2.791377 13 H 4.167416 3.511283 2.174586 2.773672 2.596213 14 H 2.875325 2.853384 2.196946 2.759658 3.142047 15 H 3.479935 2.811779 2.184457 3.483856 3.797816 16 Br 2.857665 2.020383 2.955517 4.338662 5.122748 17 H 2.158860 1.092699 2.166510 2.760035 3.719129 18 H 1.092973 2.161576 3.551472 4.042037 5.113579 19 H 1.093443 2.180539 2.917121 3.486172 4.396058 20 H 1.096218 2.165036 2.902170 2.747801 3.789541 6 7 8 9 10 6 H 0.000000 7 H 1.775254 0.000000 8 C 2.792463 3.476352 0.000000 9 H 3.137391 3.715917 1.095994 0.000000 10 H 3.799793 4.351238 1.093095 1.774979 0.000000 11 H 2.585963 3.785830 1.097350 1.771593 1.771143 12 C 3.489053 2.748428 2.519791 2.758355 2.782739 13 H 3.797659 3.085586 2.726109 2.508397 3.075606 14 H 3.763995 2.534234 3.488968 3.751053 3.813397 15 H 4.347175 3.762313 2.800766 3.157910 2.619013 16 Br 4.605062 4.724653 3.276740 4.275264 2.802442 17 H 2.515029 3.241227 2.685109 3.692093 3.050701 18 H 4.106192 3.821080 4.692985 5.629958 4.887153 19 H 4.013400 3.079049 4.327313 5.055848 4.545144 20 H 2.877905 2.238076 4.281753 4.992943 4.835398 11 12 13 14 15 11 H 0.000000 12 C 3.485200 0.000000 13 H 3.741237 1.095911 0.000000 14 H 4.349062 1.095659 1.766800 0.000000 15 H 3.808629 1.094155 1.774915 1.772944 0.000000 16 Br 3.623085 3.357343 4.311662 3.804022 2.864348 17 H 2.457293 3.493652 4.318096 3.861438 3.776479 18 H 4.808743 4.138615 5.186062 3.885132 4.289487 19 H 4.815445 2.872061 3.893608 2.320608 3.086110 20 H 4.430860 3.548055 4.405751 3.148348 4.137577 16 17 18 19 20 16 Br 0.000000 17 H 2.486968 0.000000 18 H 2.944772 2.465673 0.000000 19 H 3.067399 3.077619 1.768036 0.000000 20 H 3.863805 2.529331 1.770565 1.776914 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068861 2.069936 -0.015388 2 6 0 0.131125 0.623161 -0.491555 3 6 0 1.318033 -0.240623 0.009045 4 6 0 2.625337 0.435853 -0.471131 5 1 0 3.479727 -0.210900 -0.241891 6 1 0 2.618604 0.602447 -1.555639 7 1 0 2.800684 1.397848 0.020975 8 6 0 1.248244 -1.645079 -0.623656 9 1 0 2.118856 -2.238801 -0.322438 10 1 0 0.344919 -2.178297 -0.316184 11 1 0 1.247798 -1.584173 -1.719314 12 6 0 1.339488 -0.362921 1.543622 13 1 0 2.173501 -1.000441 1.858281 14 1 0 1.469258 0.610963 2.028575 15 1 0 0.410118 -0.806200 1.913688 16 35 0 -1.637406 -0.222384 -0.002375 17 1 0 0.103779 0.586313 -1.583290 18 1 0 -0.807484 2.569529 -0.436120 19 1 0 0.002934 2.135460 1.074098 20 1 0 0.959985 2.617747 -0.343250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6341920 1.1192495 0.9649474 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88561 -61.84755 -56.36764 -56.36412 -56.36402 Alpha occ. eigenvalues -- -10.24538 -10.21083 -10.18866 -10.18363 -10.17394 Alpha occ. eigenvalues -- -10.17328 -8.55801 -6.51098 -6.49928 -6.49913 Alpha occ. eigenvalues -- -2.62668 -2.62348 -2.62337 -2.61402 -2.61401 Alpha occ. eigenvalues -- -0.84387 -0.77245 -0.71973 -0.68862 -0.68364 Alpha occ. eigenvalues -- -0.62529 -0.53286 -0.47331 -0.45465 -0.44486 Alpha occ. eigenvalues -- -0.43328 -0.41038 -0.39461 -0.38443 -0.37288 Alpha occ. eigenvalues -- -0.36806 -0.34939 -0.33311 -0.32794 -0.31768 Alpha occ. eigenvalues -- -0.26344 -0.26216 Alpha virt. eigenvalues -- 0.00249 0.07391 0.11554 0.12331 0.12987 Alpha virt. eigenvalues -- 0.13881 0.15271 0.15463 0.16833 0.18431 Alpha virt. eigenvalues -- 0.18470 0.19814 0.20688 0.21268 0.23001 Alpha virt. eigenvalues -- 0.23420 0.23547 0.24620 0.25561 0.32953 Alpha virt. eigenvalues -- 0.42426 0.44580 0.45455 0.47089 0.48078 Alpha virt. eigenvalues -- 0.49377 0.50833 0.51471 0.53259 0.54424 Alpha virt. eigenvalues -- 0.58067 0.58956 0.60038 0.65249 0.67419 Alpha virt. eigenvalues -- 0.69067 0.70112 0.72619 0.74380 0.76552 Alpha virt. eigenvalues -- 0.80447 0.84347 0.86193 0.86938 0.88642 Alpha virt. eigenvalues -- 0.89211 0.90052 0.90994 0.91322 0.92831 Alpha virt. eigenvalues -- 0.93837 0.94583 0.95603 0.96784 0.98027 Alpha virt. eigenvalues -- 1.00187 1.01517 1.02720 1.04919 1.10840 Alpha virt. eigenvalues -- 1.30423 1.37882 1.43814 1.48831 1.53686 Alpha virt. eigenvalues -- 1.58392 1.62054 1.66170 1.68789 1.72242 Alpha virt. eigenvalues -- 1.73972 1.79486 1.85064 1.87415 1.89229 Alpha virt. eigenvalues -- 1.94572 1.97690 2.08128 2.09229 2.09761 Alpha virt. eigenvalues -- 2.11818 2.12787 2.19625 2.23476 2.25814 Alpha virt. eigenvalues -- 2.26707 2.26826 2.27418 2.34256 2.34883 Alpha virt. eigenvalues -- 2.47616 2.56278 2.67794 2.71569 2.73574 Alpha virt. eigenvalues -- 2.74484 4.11361 4.24713 4.30344 4.31471 Alpha virt. eigenvalues -- 4.43466 4.66819 8.68161 73.80507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138972 0.354846 -0.037475 -0.005376 0.000137 -0.000794 2 C 0.354846 5.047238 0.361026 -0.054102 0.005024 -0.004332 3 C -0.037475 0.361026 4.793870 0.367245 -0.026985 -0.031072 4 C -0.005376 -0.054102 0.367245 5.174507 0.368691 0.365311 5 H 0.000137 0.005024 -0.026985 0.368691 0.563984 -0.029276 6 H -0.000794 -0.004332 -0.031072 0.365311 -0.029276 0.579143 7 H 0.001629 -0.005908 -0.027408 0.366757 -0.029172 -0.031444 8 C 0.004831 -0.055793 0.390637 -0.061249 -0.006452 -0.004214 9 H -0.000132 0.005302 -0.029052 -0.005516 0.004571 -0.000152 10 H 0.000083 -0.006756 -0.027816 0.005409 0.000014 -0.000073 11 H 0.000008 -0.005480 -0.030455 -0.004723 -0.000179 0.003782 12 C -0.007501 -0.055798 0.385044 -0.061162 -0.004000 0.005775 13 H 0.000015 0.005594 -0.029879 -0.004043 0.003303 -0.000045 14 H 0.002100 -0.005583 -0.028559 -0.005107 -0.000199 -0.000020 15 H -0.000155 -0.006690 -0.029287 0.005398 -0.000068 -0.000178 16 Br -0.058062 0.252439 -0.043534 0.004621 -0.000122 -0.000012 17 H -0.046131 0.363379 -0.040263 -0.005007 -0.000130 0.005223 18 H 0.373322 -0.027434 0.004382 0.000064 0.000000 -0.000047 19 H 0.376215 -0.032583 -0.006396 -0.000397 -0.000029 0.000080 20 H 0.356006 -0.029558 -0.004607 0.002621 -0.000006 0.000563 7 8 9 10 11 12 1 C 0.001629 0.004831 -0.000132 0.000083 0.000008 -0.007501 2 C -0.005908 -0.055793 0.005302 -0.006756 -0.005480 -0.055798 3 C -0.027408 0.390637 -0.029052 -0.027816 -0.030455 0.385044 4 C 0.366757 -0.061249 -0.005516 0.005409 -0.004723 -0.061162 5 H -0.029172 -0.006452 0.004571 0.000014 -0.000179 -0.004000 6 H -0.031444 -0.004214 -0.000152 -0.000073 0.003782 0.005775 7 H 0.570823 0.005584 -0.000006 -0.000182 -0.000042 -0.005121 8 C 0.005584 5.162762 0.364540 0.369551 0.365013 -0.060632 9 H -0.000006 0.364540 0.579600 -0.027147 -0.030453 -0.005394 10 H -0.000182 0.369551 -0.027147 0.534573 -0.028660 -0.004182 11 H -0.000042 0.365013 -0.030453 -0.028660 0.582803 0.005654 12 C -0.005121 -0.060632 -0.005394 -0.004182 0.005654 5.161035 13 H -0.000139 -0.005944 0.004278 -0.000097 0.000004 0.367713 14 H 0.004171 0.005413 -0.000033 -0.000019 -0.000192 0.366012 15 H -0.000011 -0.004081 -0.000113 0.002881 -0.000035 0.369593 16 Br -0.000041 -0.013999 0.000357 0.012586 0.000101 -0.013049 17 H -0.000160 -0.006645 -0.000092 -0.000043 0.005741 0.006060 18 H -0.000024 -0.000114 0.000002 -0.000001 -0.000004 0.000061 19 H 0.000208 0.000029 0.000001 0.000000 0.000002 0.003379 20 H 0.002276 -0.000014 -0.000003 -0.000010 -0.000009 -0.000023 13 14 15 16 17 18 1 C 0.000015 0.002100 -0.000155 -0.058062 -0.046131 0.373322 2 C 0.005594 -0.005583 -0.006690 0.252439 0.363379 -0.027434 3 C -0.029879 -0.028559 -0.029287 -0.043534 -0.040263 0.004382 4 C -0.004043 -0.005107 0.005398 0.004621 -0.005007 0.000064 5 H 0.003303 -0.000199 -0.000068 -0.000122 -0.000130 0.000000 6 H -0.000045 -0.000020 -0.000178 -0.000012 0.005223 -0.000047 7 H -0.000139 0.004171 -0.000011 -0.000041 -0.000160 -0.000024 8 C -0.005944 0.005413 -0.004081 -0.013999 -0.006645 -0.000114 9 H 0.004278 -0.000033 -0.000113 0.000357 -0.000092 0.000002 10 H -0.000097 -0.000019 0.002881 0.012586 -0.000043 -0.000001 11 H 0.000004 -0.000192 -0.000035 0.000101 0.005741 -0.000004 12 C 0.367713 0.366012 0.369593 -0.013049 0.006060 0.000061 13 H 0.576033 -0.030694 -0.027447 0.000153 -0.000146 0.000000 14 H -0.030694 0.578112 -0.028952 0.000059 -0.000071 -0.000042 15 H -0.027447 -0.028952 0.537539 0.013185 0.000129 -0.000022 16 Br 0.000153 0.000059 0.013185 35.064562 -0.043332 -0.000937 17 H -0.000146 -0.000071 0.000129 -0.043332 0.590865 -0.003951 18 H 0.000000 -0.000042 -0.000022 -0.000937 -0.003951 0.541561 19 H -0.000101 0.002860 0.000370 -0.001267 0.005128 -0.028284 20 H -0.000011 0.000008 0.000002 0.005399 -0.001789 -0.028213 19 20 1 C 0.376215 0.356006 2 C -0.032583 -0.029558 3 C -0.006396 -0.004607 4 C -0.000397 0.002621 5 H -0.000029 -0.000006 6 H 0.000080 0.000563 7 H 0.000208 0.002276 8 C 0.000029 -0.000014 9 H 0.000001 -0.000003 10 H 0.000000 -0.000010 11 H 0.000002 -0.000009 12 C 0.003379 -0.000023 13 H -0.000101 -0.000011 14 H 0.002860 0.000008 15 H 0.000370 0.000002 16 Br -0.001267 0.005399 17 H 0.005128 -0.001789 18 H -0.028284 -0.028213 19 H 0.540475 -0.028716 20 H -0.028716 0.570974 Mulliken charges: 1 1 C -0.452537 2 C -0.104832 3 C 0.090585 4 C -0.453943 5 H 0.150896 6 H 0.141782 7 H 0.148210 8 C -0.449223 9 H 0.139442 10 H 0.169887 11 H 0.137125 12 C -0.453465 13 H 0.141455 14 H 0.140735 15 H 0.167942 16 Br -0.179107 17 H 0.171232 18 H 0.169680 19 H 0.169025 20 H 0.155109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041278 2 C 0.066400 3 C 0.090585 4 C -0.013055 8 C -0.002768 12 C -0.003334 16 Br -0.179107 Electronic spatial extent (au): = 1312.0527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0935 Y= 0.8681 Z= -0.3530 Tot= 2.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6949 YY= -57.1020 ZZ= -58.0058 XY= -0.0978 XZ= -0.2732 YZ= -0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4273 YY= 1.1656 ZZ= 0.2617 XY= -0.0978 XZ= -0.2732 YZ= -0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4325 YYY= -3.4188 ZZZ= -2.6469 XYY= -16.8072 XXY= -5.0780 XXZ= 2.0067 XZZ= -16.5783 YZZ= -0.9123 YYZ= 0.7645 XYZ= 0.4760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.7848 YYYY= -463.8028 ZZZZ= -254.9410 XXXY= 10.1621 XXXZ= 0.4168 YYYX= 12.4351 YYYZ= -2.7504 ZZZX= -3.0887 ZZZY= 0.5107 XXYY= -224.1337 XXZZ= -198.1967 YYZZ= -120.0010 XXYZ= -3.3636 YYXZ= 2.2231 ZZXY= 4.3528 N-N= 5.457723855551D+02 E-N=-7.771533353289D+03 KE= 2.790014559285D+03 B after Tr= 0.045857 -0.001068 0.030732 Rot= 0.999963 -0.000895 -0.003732 0.007719 Ang= -0.99 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,3,B7,2,A6,1,D5,0 H,8,B8,3,A7,2,D6,0 H,8,B9,3,A8,2,D7,0 H,8,B10,3,A9,2,D8,0 C,3,B11,2,A10,1,D9,0 H,12,B12,3,A11,2,D10,0 H,12,B13,3,A12,2,D11,0 H,12,B14,3,A13,2,D12,0 Br,2,B15,1,A14,3,D13,0 H,2,B16,1,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 H,1,B18,2,A17,3,D16,0 H,1,B19,2,A18,3,D17,0 Variables: B1=1.52439197 B2=1.5509586 B3=1.54829986 B4=1.09582039 B5=1.09724954 B6=1.09469158 B7=1.54197136 B8=1.09599406 B9=1.09309503 B10=1.0973496 B11=1.53959232 B12=1.09591062 B13=1.09565909 B14=1.09415524 B15=2.02038268 B16=1.09269927 B17=1.0929728 B18=1.0934434 B19=1.09621825 A1=117.3235597 A2=107.62124044 A3=109.60759797 A4=111.57290601 A5=112.32037961 A6=109.88865129 A7=110.16263766 A8=111.48681252 A9=111.04815345 A10=112.12454494 A11=110.05977811 A12=111.85230182 A13=110.94453031 A14=106.60750795 A15=110.06415752 A16=110.26291262 A17=111.75082523 A18=110.34404621 D1=-60.08662417 D2=-173.09838482 D3=-54.11038761 D4=67.54801688 D5=-177.44709739 D6=176.46869816 D7=-63.19713312 D8=57.17952243 D9=60.26032078 D10=178.48939461 D11=-62.14582116 D12=58.6704395 D13=125.12459905 D14=-125.14049931 D15=179.92999472 D16=-60.03252618 D17=60.76587555 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C6H13Br1\BESSELMAN\25-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C6H13Br (S)-3-brom o-2,2-dimethylbutane\\0,1\C,-0.0944002684,-0.0368392476,-0.0339953531\ C,0.0666649617,-0.0087473591,1.4816034469\C,1.5118743281,0.0259881424, 2.0434182768\C,2.2378341424,-1.2489547171,1.548710766\H,3.2216793308,- 1.3205012795,2.0259445189\H,1.6787373667,-2.1572340975,1.806384824\H,2 .3981279423,-1.242389844,0.4658384522\C,1.4766993857,-0.0135450447,3.5 844813901\H,2.4962419365,-0.0525632693,3.9847482294\H,0.9787250695,0.8 680668121,3.996353773\H,0.9420651213,-0.901917749,3.9438367677\C,2.286 918733,1.270500004,1.5734811332\H,3.291880348,1.2747168205,2.010578908 3\H,2.4023629914,1.2917745861,0.4841286412\H,1.7757638484,2.1882428919 ,1.8794948101\Br,-1.0076539001,1.5674988641,2.1473609154\H,-0.46636689 27,-0.8501780089,1.9308953411\H,-1.1538064342,-0.0611522425,-0.3016835 834\H,0.3517264082,0.8432133108,-0.5052669973\H,0.3801606271,-0.932648 836,-0.4511423075\\Version=EM64L-G09RevD.01\State=1-A\HF=-2808.1919749 \RMSD=4.054e-09\RMSF=1.824e-05\Dipole=0.5546149,-0.6476065,-0.2954907\ Quadrupole=-0.7093789,0.2771027,0.4322763,0.6832775,0.4731141,0.377256 4\PG=C01 [X(C6H13Br1)]\\@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 33 minutes 38.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 25 06:19:04 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/379252/Gau-4858.chk" -------------------------------------- C6H13Br (S)-3-bromo-2,2-dimethylbutane -------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1183525703,-0.028529375,-0.0327539514 C,0,0.0427126598,-0.0004374865,1.4828448486 C,0,1.4879220261,0.034298015,2.0446596785 C,0,2.2138818404,-1.2406448445,1.5499521677 H,0,3.1977270288,-1.3121914069,2.0271859206 H,0,1.6547850647,-2.1489242249,1.8076262257 H,0,2.3741756404,-1.2340799714,0.4670798539 C,0,1.4527470838,-0.0052351722,3.5857227918 H,0,2.4722896345,-0.0442533967,3.9859896311 H,0,0.9547727675,0.8763766847,3.9975951747 H,0,0.9181128193,-0.8936078764,3.9450781694 C,0,2.262966431,1.2788098766,1.5747225349 H,0,3.2679280461,1.2830266931,2.01182031 H,0,2.3784106894,1.3000844587,0.4853700429 H,0,1.7518115464,2.1965527645,1.8807362118 Br,0,-1.0316062021,1.5758087367,2.1486023171 H,0,-0.4903191947,-0.8418681363,1.9321367428 H,0,-1.1777587362,-0.0528423699,-0.3004421817 H,0,0.3277741063,0.8515231834,-0.5040255956 H,0,0.3562083251,-0.9243389634,-0.4499009058 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 calculate D2E/DX2 analytically ! ! R2 R(1,18) 1.093 calculate D2E/DX2 analytically ! ! R3 R(1,19) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,20) 1.0962 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.551 calculate D2E/DX2 analytically ! ! R6 R(2,16) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5483 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.542 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.5396 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0958 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.0972 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0947 calculate D2E/DX2 analytically ! ! R14 R(8,9) 1.096 calculate D2E/DX2 analytically ! ! R15 R(8,10) 1.0931 calculate D2E/DX2 analytically ! ! R16 R(8,11) 1.0973 calculate D2E/DX2 analytically ! ! R17 R(12,13) 1.0959 calculate D2E/DX2 analytically ! ! R18 R(12,14) 1.0957 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0942 calculate D2E/DX2 analytically ! ! A1 A(2,1,18) 110.2629 calculate D2E/DX2 analytically ! ! A2 A(2,1,19) 111.7508 calculate D2E/DX2 analytically ! ! A3 A(2,1,20) 110.344 calculate D2E/DX2 analytically ! ! A4 A(18,1,19) 107.9277 calculate D2E/DX2 analytically ! ! A5 A(18,1,20) 107.9529 calculate D2E/DX2 analytically ! ! A6 A(19,1,20) 108.4858 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.3236 calculate D2E/DX2 analytically ! ! A8 A(1,2,16) 106.6075 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 110.0642 calculate D2E/DX2 analytically ! ! A10 A(3,2,16) 111.0171 calculate D2E/DX2 analytically ! ! A11 A(3,2,17) 108.8356 calculate D2E/DX2 analytically ! ! A12 A(16,2,17) 101.8816 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 107.6212 calculate D2E/DX2 analytically ! ! A14 A(2,3,8) 109.8887 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 112.1245 calculate D2E/DX2 analytically ! ! A16 A(4,3,8) 107.9937 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.3939 calculate D2E/DX2 analytically ! ! A18 A(8,3,12) 109.7102 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 109.6076 calculate D2E/DX2 analytically ! ! A20 A(3,4,6) 111.5729 calculate D2E/DX2 analytically ! ! A21 A(3,4,7) 112.3204 calculate D2E/DX2 analytically ! ! A22 A(5,4,6) 107.5272 calculate D2E/DX2 analytically ! ! A23 A(5,4,7) 107.4412 calculate D2E/DX2 analytically ! ! A24 A(6,4,7) 108.1724 calculate D2E/DX2 analytically ! ! A25 A(3,8,9) 110.1626 calculate D2E/DX2 analytically ! ! A26 A(3,8,10) 111.4868 calculate D2E/DX2 analytically ! ! A27 A(3,8,11) 111.0482 calculate D2E/DX2 analytically ! ! A28 A(9,8,10) 108.3542 calculate D2E/DX2 analytically ! ! A29 A(9,8,11) 107.7462 calculate D2E/DX2 analytically ! ! A30 A(10,8,11) 107.9141 calculate D2E/DX2 analytically ! ! A31 A(3,12,13) 110.0598 calculate D2E/DX2 analytically ! ! A32 A(3,12,14) 111.8523 calculate D2E/DX2 analytically ! ! A33 A(3,12,15) 110.9445 calculate D2E/DX2 analytically ! ! A34 A(13,12,14) 107.4488 calculate D2E/DX2 analytically ! ! A35 A(13,12,15) 108.2777 calculate D2E/DX2 analytically ! ! A36 A(14,12,15) 108.1199 calculate D2E/DX2 analytically ! ! D1 D(18,1,2,3) 179.93 calculate D2E/DX2 analytically ! ! D2 D(18,1,2,16) -54.9454 calculate D2E/DX2 analytically ! ! D3 D(18,1,2,17) 54.7895 calculate D2E/DX2 analytically ! ! D4 D(19,1,2,3) -60.0325 calculate D2E/DX2 analytically ! ! D5 D(19,1,2,16) 65.0921 calculate D2E/DX2 analytically ! ! D6 D(19,1,2,17) 174.827 calculate D2E/DX2 analytically ! ! D7 D(20,1,2,3) 60.7659 calculate D2E/DX2 analytically ! ! D8 D(20,1,2,16) -174.1095 calculate D2E/DX2 analytically ! ! D9 D(20,1,2,17) -64.3746 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -60.0866 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,8) -177.4471 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 60.2603 calculate D2E/DX2 analytically ! ! D13 D(16,2,3,4) 177.0158 calculate D2E/DX2 analytically ! ! D14 D(16,2,3,8) 59.6553 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,12) -62.6373 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,4) 65.6633 calculate D2E/DX2 analytically ! ! D17 D(17,2,3,8) -51.6971 calculate D2E/DX2 analytically ! ! D18 D(17,2,3,12) -173.9897 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,5) -173.0984 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,6) -54.1104 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,7) 67.548 calculate D2E/DX2 analytically ! ! D22 D(8,3,4,5) -54.5134 calculate D2E/DX2 analytically ! ! D23 D(8,3,4,6) 64.4746 calculate D2E/DX2 analytically ! ! D24 D(8,3,4,7) -173.867 calculate D2E/DX2 analytically ! ! D25 D(12,3,4,5) 64.8455 calculate D2E/DX2 analytically ! ! D26 D(12,3,4,6) -176.1665 calculate D2E/DX2 analytically ! ! D27 D(12,3,4,7) -54.5081 calculate D2E/DX2 analytically ! ! D28 D(2,3,8,9) 176.4687 calculate D2E/DX2 analytically ! ! D29 D(2,3,8,10) -63.1971 calculate D2E/DX2 analytically ! ! D30 D(2,3,8,11) 57.1795 calculate D2E/DX2 analytically ! ! D31 D(4,3,8,9) 59.3406 calculate D2E/DX2 analytically ! ! D32 D(4,3,8,10) 179.6747 calculate D2E/DX2 analytically ! ! D33 D(4,3,8,11) -59.9486 calculate D2E/DX2 analytically ! ! D34 D(12,3,8,9) -59.8178 calculate D2E/DX2 analytically ! ! D35 D(12,3,8,10) 60.5164 calculate D2E/DX2 analytically ! ! D36 D(12,3,8,11) -179.107 calculate D2E/DX2 analytically ! ! D37 D(2,3,12,13) 178.4894 calculate D2E/DX2 analytically ! ! D38 D(2,3,12,14) -62.1458 calculate D2E/DX2 analytically ! ! D39 D(2,3,12,15) 58.6704 calculate D2E/DX2 analytically ! ! D40 D(4,3,12,13) -62.1986 calculate D2E/DX2 analytically ! ! D41 D(4,3,12,14) 57.1662 calculate D2E/DX2 analytically ! ! D42 D(4,3,12,15) 177.9825 calculate D2E/DX2 analytically ! ! D43 D(8,3,12,13) 56.0954 calculate D2E/DX2 analytically ! ! D44 D(8,3,12,14) 175.4601 calculate D2E/DX2 analytically ! ! D45 D(8,3,12,15) -63.7236 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.118353 -0.028529 -0.032754 2 6 0 0.042713 -0.000437 1.482845 3 6 0 1.487922 0.034298 2.044660 4 6 0 2.213882 -1.240645 1.549952 5 1 0 3.197727 -1.312191 2.027186 6 1 0 1.654785 -2.148924 1.807626 7 1 0 2.374176 -1.234080 0.467080 8 6 0 1.452747 -0.005235 3.585723 9 1 0 2.472290 -0.044253 3.985990 10 1 0 0.954773 0.876377 3.997595 11 1 0 0.918113 -0.893608 3.945078 12 6 0 2.262966 1.278810 1.574723 13 1 0 3.267928 1.283027 2.011820 14 1 0 2.378411 1.300084 0.485370 15 1 0 1.751812 2.196553 1.880736 16 35 0 -1.031606 1.575809 2.148602 17 1 0 -0.490319 -0.841868 1.932137 18 1 0 -1.177759 -0.052842 -0.300442 19 1 0 0.327774 0.851523 -0.504026 20 1 0 0.356208 -0.924339 -0.449901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524392 0.000000 3 C 2.626730 1.550959 0.000000 4 C 3.068143 2.501318 1.548300 0.000000 5 H 4.109443 3.459931 2.176413 1.095820 0.000000 6 H 3.320706 2.705597 2.202382 1.097250 1.768897 7 H 2.813518 2.826548 2.209748 1.094692 1.765862 8 C 3.944904 2.531860 1.541971 2.499985 2.679949 9 H 4.781420 3.488624 2.178052 2.726244 2.443530 10 H 4.267806 2.815071 2.192556 3.472476 3.701782 11 H 4.200687 2.761643 2.190270 2.745192 3.008349 12 C 3.156548 2.564067 1.539592 2.520055 2.791377 13 H 4.167416 3.511283 2.174586 2.773672 2.596213 14 H 2.875325 2.853384 2.196946 2.759658 3.142047 15 H 3.479935 2.811779 2.184457 3.483856 3.797816 16 Br 2.857665 2.020383 2.955517 4.338662 5.122748 17 H 2.158860 1.092699 2.166510 2.760035 3.719129 18 H 1.092973 2.161576 3.551472 4.042037 5.113579 19 H 1.093443 2.180539 2.917121 3.486172 4.396058 20 H 1.096218 2.165036 2.902170 2.747801 3.789541 6 7 8 9 10 6 H 0.000000 7 H 1.775254 0.000000 8 C 2.792463 3.476352 0.000000 9 H 3.137391 3.715917 1.095994 0.000000 10 H 3.799793 4.351238 1.093095 1.774979 0.000000 11 H 2.585963 3.785830 1.097350 1.771593 1.771143 12 C 3.489053 2.748428 2.519791 2.758355 2.782739 13 H 3.797659 3.085586 2.726109 2.508397 3.075606 14 H 3.763995 2.534234 3.488968 3.751053 3.813397 15 H 4.347175 3.762313 2.800766 3.157910 2.619013 16 Br 4.605062 4.724653 3.276740 4.275264 2.802442 17 H 2.515029 3.241227 2.685109 3.692093 3.050701 18 H 4.106192 3.821080 4.692985 5.629958 4.887153 19 H 4.013400 3.079049 4.327313 5.055848 4.545144 20 H 2.877905 2.238076 4.281753 4.992943 4.835398 11 12 13 14 15 11 H 0.000000 12 C 3.485200 0.000000 13 H 3.741237 1.095911 0.000000 14 H 4.349062 1.095659 1.766800 0.000000 15 H 3.808629 1.094155 1.774915 1.772944 0.000000 16 Br 3.623085 3.357343 4.311662 3.804022 2.864348 17 H 2.457293 3.493652 4.318096 3.861438 3.776479 18 H 4.808743 4.138615 5.186062 3.885132 4.289487 19 H 4.815445 2.872061 3.893608 2.320608 3.086110 20 H 4.430860 3.548055 4.405751 3.148348 4.137577 16 17 18 19 20 16 Br 0.000000 17 H 2.486968 0.000000 18 H 2.944772 2.465673 0.000000 19 H 3.067399 3.077619 1.768036 0.000000 20 H 3.863805 2.529331 1.770565 1.776914 0.000000 Stoichiometry C6H13Br Framework group C1[X(C6H13Br)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068861 2.069936 -0.015388 2 6 0 0.131125 0.623161 -0.491555 3 6 0 1.318033 -0.240623 0.009045 4 6 0 2.625337 0.435853 -0.471131 5 1 0 3.479727 -0.210900 -0.241891 6 1 0 2.618604 0.602447 -1.555639 7 1 0 2.800684 1.397848 0.020975 8 6 0 1.248244 -1.645079 -0.623656 9 1 0 2.118856 -2.238801 -0.322438 10 1 0 0.344919 -2.178297 -0.316184 11 1 0 1.247798 -1.584173 -1.719314 12 6 0 1.339488 -0.362921 1.543622 13 1 0 2.173501 -1.000441 1.858281 14 1 0 1.469258 0.610963 2.028575 15 1 0 0.410118 -0.806200 1.913688 16 35 0 -1.637406 -0.222384 -0.002375 17 1 0 0.103779 0.586313 -1.583290 18 1 0 -0.807484 2.569529 -0.436120 19 1 0 0.002934 2.135460 1.074098 20 1 0 0.959985 2.617747 -0.343250 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6341920 1.1192495 0.9649474 Standard basis: 6-31G(d) (6D, 7F) There are 146 symmetry adapted cartesian basis functions of A symmetry. There are 146 symmetry adapted basis functions of A symmetry. 146 basis functions, 303 primitive gaussians, 146 cartesian basis functions 42 alpha electrons 42 beta electrons nuclear repulsion energy 545.7723855551 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 146 RedAO= T EigKep= 7.38D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Initial guess from the checkpoint file: "/scratch/webmo-13362/379252/Gau-4858.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=59256108. 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) = -2808.19197495 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -V/T= 2.0065 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 146 NBasis= 146 NAE= 42 NBE= 42 NFC= 0 NFV= 0 NROrb= 146 NOA= 42 NOB= 42 NVA= 104 NVB= 104 **** Warning!!: The largest alpha MO coefficient is 0.19762669D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=59176733. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.93D-15 1.59D-09 XBig12= 7.14D+01 4.70D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.93D-15 1.59D-09 XBig12= 5.67D+00 4.17D-01. 60 vectors produced by pass 2 Test12= 6.93D-15 1.59D-09 XBig12= 1.28D-01 4.07D-02. 60 vectors produced by pass 3 Test12= 6.93D-15 1.59D-09 XBig12= 2.74D-04 2.22D-03. 60 vectors produced by pass 4 Test12= 6.93D-15 1.59D-09 XBig12= 2.82D-07 6.63D-05. 21 vectors produced by pass 5 Test12= 6.93D-15 1.59D-09 XBig12= 1.51D-10 1.83D-06. 3 vectors produced by pass 6 Test12= 6.93D-15 1.59D-09 XBig12= 9.32D-14 7.25D-08. 1 vectors produced by pass 7 Test12= 6.93D-15 1.59D-09 XBig12= 7.30D-17 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 325 with 63 vectors. Isotropic polarizability for W= 0.000000 80.42 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.88561 -61.84755 -56.36764 -56.36412 -56.36402 Alpha occ. eigenvalues -- -10.24538 -10.21083 -10.18866 -10.18363 -10.17394 Alpha occ. eigenvalues -- -10.17328 -8.55801 -6.51098 -6.49928 -6.49913 Alpha occ. eigenvalues -- -2.62668 -2.62348 -2.62337 -2.61402 -2.61401 Alpha occ. eigenvalues -- -0.84387 -0.77245 -0.71973 -0.68862 -0.68364 Alpha occ. eigenvalues -- -0.62529 -0.53286 -0.47331 -0.45465 -0.44487 Alpha occ. eigenvalues -- -0.43328 -0.41038 -0.39461 -0.38443 -0.37288 Alpha occ. eigenvalues -- -0.36806 -0.34939 -0.33311 -0.32794 -0.31768 Alpha occ. eigenvalues -- -0.26344 -0.26216 Alpha virt. eigenvalues -- 0.00249 0.07391 0.11554 0.12331 0.12987 Alpha virt. eigenvalues -- 0.13881 0.15271 0.15463 0.16833 0.18431 Alpha virt. eigenvalues -- 0.18470 0.19814 0.20688 0.21268 0.23001 Alpha virt. eigenvalues -- 0.23420 0.23547 0.24620 0.25561 0.32953 Alpha virt. eigenvalues -- 0.42426 0.44580 0.45455 0.47089 0.48078 Alpha virt. eigenvalues -- 0.49377 0.50833 0.51471 0.53259 0.54424 Alpha virt. eigenvalues -- 0.58067 0.58956 0.60038 0.65249 0.67419 Alpha virt. eigenvalues -- 0.69067 0.70112 0.72619 0.74380 0.76552 Alpha virt. eigenvalues -- 0.80447 0.84347 0.86193 0.86938 0.88642 Alpha virt. eigenvalues -- 0.89211 0.90052 0.90994 0.91322 0.92831 Alpha virt. eigenvalues -- 0.93837 0.94583 0.95603 0.96784 0.98027 Alpha virt. eigenvalues -- 1.00187 1.01517 1.02720 1.04919 1.10840 Alpha virt. eigenvalues -- 1.30423 1.37882 1.43814 1.48831 1.53686 Alpha virt. eigenvalues -- 1.58392 1.62054 1.66170 1.68789 1.72242 Alpha virt. eigenvalues -- 1.73972 1.79486 1.85064 1.87415 1.89229 Alpha virt. eigenvalues -- 1.94572 1.97690 2.08128 2.09229 2.09761 Alpha virt. eigenvalues -- 2.11818 2.12787 2.19625 2.23476 2.25814 Alpha virt. eigenvalues -- 2.26707 2.26826 2.27418 2.34256 2.34883 Alpha virt. eigenvalues -- 2.47616 2.56278 2.67794 2.71569 2.73574 Alpha virt. eigenvalues -- 2.74484 4.11361 4.24713 4.30344 4.31471 Alpha virt. eigenvalues -- 4.43466 4.66819 8.68161 73.80507 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.138972 0.354846 -0.037475 -0.005376 0.000137 -0.000794 2 C 0.354846 5.047238 0.361026 -0.054102 0.005024 -0.004332 3 C -0.037475 0.361026 4.793870 0.367245 -0.026985 -0.031072 4 C -0.005376 -0.054102 0.367245 5.174508 0.368691 0.365311 5 H 0.000137 0.005024 -0.026985 0.368691 0.563984 -0.029276 6 H -0.000794 -0.004332 -0.031072 0.365311 -0.029276 0.579143 7 H 0.001629 -0.005908 -0.027408 0.366757 -0.029172 -0.031444 8 C 0.004831 -0.055793 0.390637 -0.061249 -0.006452 -0.004214 9 H -0.000132 0.005302 -0.029052 -0.005516 0.004571 -0.000152 10 H 0.000083 -0.006756 -0.027816 0.005409 0.000014 -0.000073 11 H 0.000008 -0.005480 -0.030455 -0.004723 -0.000179 0.003782 12 C -0.007501 -0.055798 0.385044 -0.061162 -0.004000 0.005775 13 H 0.000015 0.005594 -0.029879 -0.004043 0.003303 -0.000045 14 H 0.002100 -0.005583 -0.028559 -0.005107 -0.000199 -0.000020 15 H -0.000155 -0.006690 -0.029287 0.005398 -0.000068 -0.000178 16 Br -0.058062 0.252439 -0.043534 0.004621 -0.000122 -0.000012 17 H -0.046131 0.363379 -0.040263 -0.005007 -0.000130 0.005223 18 H 0.373322 -0.027434 0.004382 0.000064 0.000000 -0.000047 19 H 0.376215 -0.032583 -0.006396 -0.000397 -0.000029 0.000080 20 H 0.356006 -0.029558 -0.004607 0.002621 -0.000006 0.000563 7 8 9 10 11 12 1 C 0.001629 0.004831 -0.000132 0.000083 0.000008 -0.007501 2 C -0.005908 -0.055793 0.005302 -0.006756 -0.005480 -0.055798 3 C -0.027408 0.390637 -0.029052 -0.027816 -0.030455 0.385044 4 C 0.366757 -0.061249 -0.005516 0.005409 -0.004723 -0.061162 5 H -0.029172 -0.006452 0.004571 0.000014 -0.000179 -0.004000 6 H -0.031444 -0.004214 -0.000152 -0.000073 0.003782 0.005775 7 H 0.570823 0.005584 -0.000006 -0.000182 -0.000042 -0.005121 8 C 0.005584 5.162763 0.364540 0.369551 0.365013 -0.060632 9 H -0.000006 0.364540 0.579599 -0.027146 -0.030453 -0.005394 10 H -0.000182 0.369551 -0.027146 0.534573 -0.028660 -0.004182 11 H -0.000042 0.365013 -0.030453 -0.028660 0.582803 0.005654 12 C -0.005121 -0.060632 -0.005394 -0.004182 0.005654 5.161035 13 H -0.000139 -0.005944 0.004278 -0.000097 0.000004 0.367713 14 H 0.004171 0.005413 -0.000033 -0.000019 -0.000192 0.366012 15 H -0.000011 -0.004081 -0.000113 0.002881 -0.000035 0.369593 16 Br -0.000041 -0.013999 0.000357 0.012586 0.000101 -0.013049 17 H -0.000160 -0.006645 -0.000092 -0.000043 0.005741 0.006060 18 H -0.000024 -0.000114 0.000002 -0.000001 -0.000004 0.000061 19 H 0.000208 0.000029 0.000001 0.000000 0.000002 0.003379 20 H 0.002276 -0.000014 -0.000003 -0.000010 -0.000009 -0.000023 13 14 15 16 17 18 1 C 0.000015 0.002100 -0.000155 -0.058062 -0.046131 0.373322 2 C 0.005594 -0.005583 -0.006690 0.252439 0.363379 -0.027434 3 C -0.029879 -0.028559 -0.029287 -0.043534 -0.040263 0.004382 4 C -0.004043 -0.005107 0.005398 0.004621 -0.005007 0.000064 5 H 0.003303 -0.000199 -0.000068 -0.000122 -0.000130 0.000000 6 H -0.000045 -0.000020 -0.000178 -0.000012 0.005223 -0.000047 7 H -0.000139 0.004171 -0.000011 -0.000041 -0.000160 -0.000024 8 C -0.005944 0.005413 -0.004081 -0.013999 -0.006645 -0.000114 9 H 0.004278 -0.000033 -0.000113 0.000357 -0.000092 0.000002 10 H -0.000097 -0.000019 0.002881 0.012586 -0.000043 -0.000001 11 H 0.000004 -0.000192 -0.000035 0.000101 0.005741 -0.000004 12 C 0.367713 0.366012 0.369593 -0.013049 0.006060 0.000061 13 H 0.576033 -0.030694 -0.027447 0.000153 -0.000146 0.000000 14 H -0.030694 0.578111 -0.028952 0.000059 -0.000071 -0.000042 15 H -0.027447 -0.028952 0.537539 0.013185 0.000129 -0.000022 16 Br 0.000153 0.000059 0.013185 35.064562 -0.043332 -0.000937 17 H -0.000146 -0.000071 0.000129 -0.043332 0.590865 -0.003951 18 H 0.000000 -0.000042 -0.000022 -0.000937 -0.003951 0.541561 19 H -0.000101 0.002860 0.000370 -0.001267 0.005128 -0.028284 20 H -0.000011 0.000008 0.000002 0.005399 -0.001789 -0.028213 19 20 1 C 0.376215 0.356006 2 C -0.032583 -0.029558 3 C -0.006396 -0.004607 4 C -0.000397 0.002621 5 H -0.000029 -0.000006 6 H 0.000080 0.000563 7 H 0.000208 0.002276 8 C 0.000029 -0.000014 9 H 0.000001 -0.000003 10 H 0.000000 -0.000010 11 H 0.000002 -0.000009 12 C 0.003379 -0.000023 13 H -0.000101 -0.000011 14 H 0.002860 0.000008 15 H 0.000370 0.000002 16 Br -0.001267 0.005399 17 H 0.005128 -0.001789 18 H -0.028284 -0.028213 19 H 0.540475 -0.028716 20 H -0.028716 0.570974 Mulliken charges: 1 1 C -0.452537 2 C -0.104832 3 C 0.090585 4 C -0.453943 5 H 0.150896 6 H 0.141782 7 H 0.148210 8 C -0.449223 9 H 0.139442 10 H 0.169887 11 H 0.137126 12 C -0.453465 13 H 0.141455 14 H 0.140735 15 H 0.167942 16 Br -0.179107 17 H 0.171232 18 H 0.169680 19 H 0.169025 20 H 0.155109 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.041278 2 C 0.066400 3 C 0.090585 4 C -0.013055 8 C -0.002768 12 C -0.003334 16 Br -0.179107 APT charges: 1 1 C -0.022001 2 C 0.428007 3 C 0.049707 4 C 0.048584 5 H -0.028101 6 H -0.020099 7 H -0.020386 8 C 0.030910 9 H -0.026067 10 H 0.012095 11 H -0.026139 12 C 0.022480 13 H -0.018784 14 H -0.021832 15 H 0.010606 16 Br -0.352105 17 H -0.069705 18 H 0.003428 19 H 0.010442 20 H -0.011039 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019170 2 C 0.358301 3 C 0.049707 4 C -0.020003 8 C -0.009200 12 C -0.007530 16 Br -0.352105 Electronic spatial extent (au): = 1312.0527 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0935 Y= 0.8681 Z= -0.3530 Tot= 2.2936 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.6949 YY= -57.1020 ZZ= -58.0058 XY= -0.0978 XZ= -0.2732 YZ= -0.6199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.4273 YY= 1.1656 ZZ= 0.2617 XY= -0.0978 XZ= -0.2732 YZ= -0.6199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.4325 YYY= -3.4188 ZZZ= -2.6469 XYY= -16.8072 XXY= -5.0780 XXZ= 2.0067 XZZ= -16.5783 YZZ= -0.9123 YYZ= 0.7645 XYZ= 0.4760 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -902.7848 YYYY= -463.8028 ZZZZ= -254.9410 XXXY= 10.1621 XXXZ= 0.4168 YYYX= 12.4351 YYYZ= -2.7504 ZZZX= -3.0887 ZZZY= 0.5107 XXYY= -224.1337 XXZZ= -198.1967 YYZZ= -120.0010 XXYZ= -3.3636 YYXZ= 2.2231 ZZXY= 4.3528 N-N= 5.457723855551D+02 E-N=-7.771533355612D+03 KE= 2.790014560049D+03 Exact polarizability: 92.976 2.841 78.351 -1.447 -0.797 69.931 Approx polarizability: 133.308 9.837 110.816 -4.356 -2.880 104.503 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.5817 0.0067 0.0105 0.0123 17.7309 22.0397 Low frequencies --- 73.3762 183.9513 215.0817 Diagonal vibrational polarizability: 6.0144391 1.9006133 2.0320111 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 -- 73.1110 183.9424 215.0772 Red. masses -- 2.6494 2.5014 1.3223 Frc consts -- 0.0083 0.0499 0.0360 IR Inten -- 0.2634 0.9797 0.3806 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.20 0.04 -0.07 0.02 0.03 -0.03 -0.01 2 6 0.00 0.04 0.07 0.02 -0.08 0.04 0.01 -0.03 0.00 3 6 0.01 0.02 0.02 0.07 -0.03 0.02 0.03 -0.01 0.00 4 6 -0.01 -0.06 -0.14 0.00 0.07 -0.05 0.02 0.03 0.02 5 1 0.00 -0.04 -0.10 0.04 0.03 -0.31 0.06 0.15 0.24 6 1 -0.07 -0.21 -0.16 -0.17 0.28 -0.02 0.13 -0.16 -0.01 7 1 0.03 0.00 -0.28 0.06 -0.02 0.11 -0.12 0.13 -0.13 8 6 -0.09 -0.03 0.12 0.15 -0.05 0.06 0.09 0.00 -0.02 9 1 -0.03 0.01 0.02 0.09 -0.05 0.22 0.17 0.07 -0.13 10 1 -0.03 -0.02 0.31 0.09 -0.02 -0.07 0.17 -0.09 0.07 11 1 -0.27 -0.10 0.12 0.33 -0.09 0.05 -0.04 0.02 -0.02 12 6 0.12 0.12 0.03 0.16 -0.03 0.02 0.04 -0.02 0.00 13 1 0.03 -0.01 0.00 0.38 0.24 -0.02 -0.21 -0.35 -0.03 14 1 0.35 0.13 -0.06 -0.15 0.00 0.03 0.45 -0.07 0.00 15 1 0.07 0.32 0.14 0.31 -0.34 0.05 -0.13 0.35 0.03 16 35 0.00 -0.01 -0.05 -0.08 0.03 -0.02 -0.04 0.01 0.00 17 1 0.03 0.14 0.06 0.02 -0.09 0.04 -0.01 -0.05 0.00 18 1 0.02 0.04 0.18 0.07 -0.05 -0.03 -0.10 -0.09 0.18 19 1 -0.12 -0.11 0.20 -0.02 -0.07 0.02 0.28 -0.02 0.00 20 1 0.01 0.02 0.34 0.07 -0.10 0.07 -0.09 0.02 -0.24 4 5 6 A A A Frequencies -- 238.9189 252.8236 260.0122 Red. masses -- 1.3736 1.1951 1.1285 Frc consts -- 0.0462 0.0450 0.0450 IR Inten -- 0.0106 0.1855 0.1675 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 0.04 -0.09 -0.02 -0.01 -0.01 0.01 -0.06 2 6 0.01 -0.01 -0.04 0.01 -0.02 0.00 0.01 -0.01 0.01 3 6 0.02 0.00 -0.04 0.02 -0.01 0.00 0.01 0.00 0.02 4 6 0.05 -0.04 -0.01 0.02 -0.02 0.01 0.00 0.02 0.03 5 1 0.02 -0.05 0.07 0.05 0.13 0.37 -0.01 -0.09 -0.22 6 1 0.12 -0.10 -0.02 0.19 -0.36 -0.04 -0.10 0.29 0.07 7 1 0.05 -0.02 -0.05 -0.15 0.15 -0.26 0.12 -0.11 0.24 8 6 0.08 -0.01 -0.04 0.02 -0.01 -0.01 -0.02 0.02 -0.02 9 1 -0.06 -0.08 0.23 0.16 0.08 -0.22 0.10 0.07 -0.26 10 1 -0.06 0.07 -0.31 0.15 -0.11 0.19 0.10 -0.07 0.18 11 1 0.42 -0.01 -0.04 -0.23 0.00 -0.01 -0.30 0.07 -0.02 12 6 -0.05 0.07 -0.04 0.02 -0.04 -0.01 0.04 -0.02 0.02 13 1 -0.19 -0.08 0.04 0.16 0.13 -0.02 -0.07 -0.19 -0.01 14 1 0.12 0.07 -0.10 -0.20 -0.03 0.02 0.26 -0.04 0.01 15 1 -0.16 0.28 -0.05 0.12 -0.26 -0.03 -0.03 0.17 0.06 16 35 -0.01 0.01 0.02 0.00 0.02 0.00 -0.01 0.00 0.00 17 1 -0.01 0.01 -0.04 0.02 -0.02 0.00 0.03 -0.06 0.01 18 1 0.14 0.05 -0.20 -0.01 -0.03 -0.19 0.17 0.07 -0.37 19 1 -0.40 -0.13 0.03 -0.33 -0.03 -0.02 -0.35 0.05 -0.09 20 1 0.11 -0.07 0.39 -0.04 0.01 0.19 0.15 -0.09 0.20 7 8 9 A A A Frequencies -- 276.0942 296.2954 337.6797 Red. masses -- 2.7855 1.8939 1.7508 Frc consts -- 0.1251 0.0980 0.1176 IR Inten -- 2.2862 1.3575 0.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.09 -0.06 0.17 -0.01 0.06 0.15 0.07 -0.03 2 6 0.03 0.07 0.04 0.01 0.02 -0.03 -0.01 0.03 0.05 3 6 0.05 0.05 0.02 0.00 0.02 -0.05 -0.03 0.01 0.04 4 6 0.16 -0.10 0.08 0.05 -0.01 0.00 -0.11 0.07 -0.07 5 1 0.05 -0.17 0.27 0.00 -0.07 0.00 -0.01 0.26 0.12 6 1 0.32 -0.23 0.06 0.08 0.04 0.01 -0.12 -0.25 -0.12 7 1 0.20 -0.06 -0.01 0.09 -0.04 0.05 -0.24 0.23 -0.35 8 6 -0.09 0.11 -0.08 0.06 0.00 -0.02 0.00 0.03 0.02 9 1 -0.24 -0.07 -0.02 0.26 0.16 -0.29 -0.05 0.00 0.13 10 1 -0.23 0.25 -0.26 0.25 -0.16 0.26 -0.05 0.05 -0.10 11 1 0.07 0.22 -0.07 -0.30 0.00 -0.02 0.15 0.04 0.02 12 6 0.15 0.05 0.02 -0.11 0.10 -0.04 -0.02 -0.07 0.04 13 1 0.26 0.16 -0.04 -0.03 0.28 0.09 -0.05 -0.14 -0.01 14 1 0.06 0.07 0.00 -0.34 0.16 -0.09 0.02 -0.12 0.12 15 1 0.23 -0.07 0.10 -0.07 -0.04 -0.11 -0.04 -0.06 0.00 16 35 -0.06 -0.05 0.00 -0.03 -0.02 0.01 0.00 -0.02 0.00 17 1 0.00 0.02 0.05 -0.05 0.06 -0.03 0.01 0.00 0.05 18 1 0.06 0.09 -0.11 0.24 0.15 0.09 0.35 0.23 -0.26 19 1 0.06 0.20 -0.06 0.18 -0.07 0.06 -0.07 0.15 -0.05 20 1 0.07 0.02 -0.12 0.25 -0.12 0.10 0.33 -0.13 0.13 10 11 12 A A A Frequencies -- 374.4057 386.6945 442.4821 Red. masses -- 2.2686 2.3082 2.4653 Frc consts -- 0.1874 0.2034 0.2844 IR Inten -- 0.5280 0.7531 0.8513 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.12 0.02 0.00 0.06 0.01 0.00 -0.14 -0.01 2 6 -0.02 -0.07 -0.06 0.01 0.08 -0.08 0.11 -0.09 -0.01 3 6 -0.04 -0.05 -0.05 0.04 0.06 -0.11 0.14 0.03 0.04 4 6 -0.08 0.12 0.14 0.10 0.08 0.03 0.11 0.11 -0.09 5 1 -0.01 0.28 0.34 0.07 0.07 0.11 0.19 0.19 -0.15 6 1 0.14 0.12 0.14 0.25 0.16 0.04 -0.04 0.03 -0.11 7 1 -0.35 0.14 0.18 0.03 0.04 0.13 0.07 0.16 -0.19 8 6 -0.13 -0.05 -0.04 -0.04 -0.05 0.16 -0.12 0.09 0.01 9 1 -0.21 -0.16 -0.02 -0.10 -0.03 0.35 -0.26 -0.17 -0.10 10 1 -0.20 0.07 -0.06 -0.08 0.12 0.35 -0.25 0.33 0.06 11 1 -0.10 -0.05 -0.04 -0.05 -0.39 0.15 -0.22 0.16 0.01 12 6 0.09 0.09 -0.04 0.01 -0.11 -0.14 -0.08 -0.02 0.05 13 1 0.17 0.18 -0.08 -0.04 -0.23 -0.25 -0.17 -0.04 0.22 14 1 0.13 0.16 -0.18 0.07 -0.21 0.05 -0.22 -0.05 0.15 15 1 0.16 0.10 0.16 -0.02 -0.13 -0.23 -0.18 -0.04 -0.20 16 35 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.00 17 1 -0.02 -0.06 -0.06 -0.06 0.11 -0.08 0.12 -0.15 -0.01 18 1 0.14 0.00 0.03 0.04 0.12 -0.01 -0.04 -0.20 0.02 19 1 0.03 -0.21 0.02 -0.06 -0.02 0.01 0.00 -0.19 -0.01 20 1 0.13 -0.16 0.11 0.04 0.07 0.10 -0.04 -0.05 0.02 13 14 15 A A A Frequencies -- 504.9673 621.2411 720.4445 Red. masses -- 2.5876 3.2105 3.1976 Frc consts -- 0.3887 0.7300 0.9778 IR Inten -- 3.3225 20.9482 4.9700 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.15 0.01 -0.02 -0.05 0.01 0.04 -0.07 0.00 2 6 0.13 0.05 0.13 -0.25 -0.13 0.29 0.23 -0.04 0.13 3 6 0.10 -0.14 -0.02 0.03 0.03 -0.05 -0.02 0.01 -0.01 4 6 0.01 0.07 -0.01 0.09 0.03 -0.01 -0.16 -0.08 0.05 5 1 0.17 0.26 -0.04 0.01 -0.04 0.09 -0.20 -0.12 0.08 6 1 -0.02 0.15 0.01 0.22 0.01 -0.02 -0.13 -0.07 0.06 7 1 -0.23 0.08 0.06 0.14 0.01 0.01 -0.15 -0.10 0.08 8 6 -0.02 -0.19 -0.08 0.00 0.01 0.01 0.01 0.16 0.07 9 1 -0.07 -0.27 -0.09 -0.04 -0.01 0.06 0.04 0.23 0.13 10 1 -0.06 -0.10 -0.05 -0.02 0.08 0.07 0.03 0.14 0.09 11 1 -0.05 -0.19 -0.08 -0.02 -0.08 0.01 0.04 0.12 0.07 12 6 -0.03 0.04 -0.02 -0.02 0.01 -0.11 -0.01 0.02 -0.23 13 1 -0.09 0.11 0.27 -0.08 0.00 0.02 -0.01 0.01 -0.24 14 1 -0.12 0.16 -0.23 -0.07 0.03 -0.12 0.00 0.03 -0.26 15 1 -0.10 0.15 -0.07 -0.08 0.05 -0.20 -0.02 0.03 -0.24 16 35 -0.02 -0.01 0.00 0.03 0.02 -0.02 -0.01 0.00 0.00 17 1 0.08 0.10 0.13 -0.29 -0.06 0.29 0.23 -0.03 0.13 18 1 -0.08 -0.09 -0.14 0.11 0.03 -0.17 -0.07 -0.43 -0.19 19 1 -0.11 0.37 0.00 0.06 0.39 -0.01 -0.11 0.15 -0.02 20 1 -0.11 0.25 -0.06 0.11 -0.42 -0.26 -0.11 0.14 -0.06 16 17 18 A A A Frequencies -- 867.8618 943.3414 946.6822 Red. masses -- 2.1710 1.7785 1.7787 Frc consts -- 0.9634 0.9325 0.9392 IR Inten -- 9.4710 0.1812 0.9604 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.09 0.00 0.00 0.03 0.00 -0.01 0.01 -0.01 2 6 -0.11 -0.02 -0.07 -0.01 -0.02 -0.01 0.00 -0.01 0.01 3 6 0.17 -0.09 0.04 -0.09 -0.10 0.07 0.01 0.08 0.13 4 6 -0.07 -0.09 0.06 0.15 0.01 -0.02 0.00 0.04 0.07 5 1 0.14 0.13 -0.09 0.38 0.27 -0.18 -0.06 -0.10 -0.10 6 1 -0.30 -0.06 0.07 -0.11 0.07 -0.01 -0.28 -0.22 0.03 7 1 -0.26 -0.05 0.03 -0.09 0.09 -0.07 0.33 0.13 -0.20 8 6 0.06 0.08 0.06 -0.05 0.05 0.08 0.01 -0.14 0.00 9 1 -0.08 -0.22 -0.14 0.09 0.21 -0.01 -0.03 -0.33 -0.25 10 1 -0.08 0.32 0.08 0.05 -0.27 -0.19 -0.06 -0.13 -0.18 11 1 -0.10 0.25 0.07 0.12 0.35 0.10 -0.04 0.20 0.02 12 6 0.05 -0.02 -0.08 -0.06 -0.04 -0.08 -0.01 0.08 -0.12 13 1 -0.06 0.01 0.26 0.10 0.10 -0.22 -0.01 -0.07 -0.42 14 1 -0.10 0.06 -0.20 0.12 0.07 -0.35 0.05 -0.10 0.22 15 1 -0.07 0.08 -0.28 0.07 0.02 0.32 0.03 -0.10 -0.21 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.10 -0.11 -0.07 0.02 -0.07 -0.01 0.07 -0.12 0.01 18 1 0.02 0.34 0.18 -0.01 0.04 0.04 0.00 0.08 0.06 19 1 0.07 -0.12 0.02 -0.01 -0.03 0.00 0.03 -0.09 0.00 20 1 0.06 0.01 0.09 -0.01 0.06 0.04 0.02 0.00 0.04 19 20 21 A A A Frequencies -- 972.8848 994.0917 1029.9051 Red. masses -- 1.2067 1.4498 1.3702 Frc consts -- 0.6729 0.8441 0.8563 IR Inten -- 0.2944 6.0838 2.8653 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.01 -0.06 -0.12 0.03 -0.05 -0.03 -0.05 2 6 0.00 0.02 -0.01 0.01 0.12 -0.03 0.02 0.06 0.04 3 6 0.01 0.00 0.00 0.03 0.00 0.00 0.00 0.03 0.05 4 6 0.01 0.03 0.07 0.01 -0.05 0.02 0.00 0.01 0.03 5 1 0.01 -0.05 -0.16 0.22 0.19 -0.09 0.01 0.00 -0.04 6 1 -0.34 -0.23 0.03 -0.15 0.04 0.03 -0.12 -0.08 0.02 7 1 0.27 0.13 -0.22 -0.23 -0.01 0.02 0.09 0.05 -0.08 8 6 0.04 0.02 -0.06 -0.01 -0.02 0.02 -0.08 -0.01 -0.05 9 1 -0.08 -0.09 0.10 0.03 -0.01 -0.05 0.09 0.36 0.21 10 1 -0.02 0.30 0.24 0.00 -0.08 -0.08 0.11 -0.31 -0.02 11 1 -0.11 -0.33 -0.07 0.03 0.11 0.03 0.15 -0.25 -0.06 12 6 -0.05 -0.05 0.00 0.01 0.03 0.00 0.07 -0.03 -0.04 13 1 0.10 0.12 -0.03 -0.01 -0.04 -0.08 -0.05 0.02 0.36 14 1 0.11 0.09 -0.33 0.00 -0.05 0.15 -0.14 0.07 -0.18 15 1 0.05 0.06 0.38 0.01 -0.05 -0.09 -0.09 0.12 -0.25 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 0.12 -0.02 0.10 0.50 -0.05 0.18 -0.15 0.04 18 1 0.02 -0.01 -0.05 0.12 -0.01 -0.20 0.02 0.25 0.15 19 1 0.01 0.08 0.00 0.09 0.28 0.01 0.12 -0.28 -0.03 20 1 0.01 -0.10 -0.07 0.06 -0.48 -0.29 0.08 -0.18 0.05 22 23 24 A A A Frequencies -- 1052.8410 1100.1579 1116.5194 Red. masses -- 1.3561 1.4347 2.1026 Frc consts -- 0.8857 1.0231 1.5443 IR Inten -- 1.5460 15.1094 6.1866 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 -0.11 0.06 0.01 -0.01 -0.09 -0.13 2 6 0.01 0.01 -0.05 0.09 -0.08 0.02 0.02 0.21 0.13 3 6 -0.04 -0.05 0.04 0.00 0.00 0.01 0.00 0.00 0.01 4 6 -0.03 0.09 -0.05 -0.01 -0.02 -0.05 -0.02 -0.01 -0.05 5 1 -0.34 -0.25 0.16 -0.02 0.03 0.09 -0.04 0.01 0.11 6 1 0.31 -0.03 -0.06 0.17 0.12 -0.03 0.20 0.12 -0.03 7 1 0.32 0.00 0.01 -0.14 -0.08 0.11 -0.11 -0.08 0.12 8 6 0.02 -0.01 0.07 0.02 0.01 -0.03 0.07 -0.03 0.03 9 1 -0.01 -0.17 -0.16 -0.03 -0.02 0.04 -0.05 -0.30 -0.15 10 1 -0.05 0.01 -0.11 -0.01 0.13 0.09 -0.07 0.19 -0.01 11 1 -0.03 0.30 0.08 -0.04 -0.11 -0.03 -0.10 0.16 0.04 12 6 0.03 -0.07 -0.03 -0.06 0.03 0.00 -0.05 -0.03 -0.01 13 1 0.00 0.05 0.28 0.04 0.02 -0.28 0.06 0.09 -0.06 14 1 -0.07 0.09 -0.31 0.11 -0.03 0.08 0.08 0.03 -0.16 15 1 -0.05 0.11 -0.01 0.06 -0.08 0.18 0.03 0.01 0.23 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.29 0.18 -0.07 0.37 -0.20 0.01 -0.28 -0.06 0.16 18 1 0.04 0.06 -0.05 0.10 0.53 0.14 -0.06 0.04 0.15 19 1 0.04 0.16 0.02 0.23 0.01 0.03 0.05 -0.57 -0.10 20 1 0.02 -0.16 -0.11 0.14 -0.36 -0.02 0.06 -0.04 0.16 25 26 27 A A A Frequencies -- 1197.1897 1251.5525 1263.0276 Red. masses -- 1.4813 2.6703 1.8085 Frc consts -- 1.2509 2.4644 1.6997 IR Inten -- 40.1566 3.8249 9.6015 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.03 0.04 -0.01 0.02 0.02 0.01 -0.08 2 6 -0.10 0.01 0.01 -0.07 -0.04 -0.02 -0.07 -0.02 0.06 3 6 -0.09 0.01 0.10 0.20 0.26 0.03 0.15 -0.13 -0.08 4 6 0.04 -0.03 -0.04 -0.06 -0.06 -0.04 -0.04 0.05 0.02 5 1 0.15 0.12 0.01 -0.04 0.02 0.14 -0.17 -0.15 -0.01 6 1 0.09 0.14 -0.01 0.05 0.12 0.00 0.02 -0.17 -0.01 7 1 -0.15 -0.04 0.06 -0.24 -0.12 0.15 0.20 0.02 -0.02 8 6 0.05 0.01 -0.05 -0.06 -0.07 0.01 -0.06 0.03 0.02 9 1 -0.09 -0.15 0.05 0.06 0.02 -0.12 0.07 0.23 0.05 10 1 -0.01 0.19 0.13 0.03 -0.32 -0.17 0.04 -0.14 -0.01 11 1 -0.11 -0.20 -0.06 0.14 0.00 0.01 0.14 0.07 0.02 12 6 0.02 0.01 -0.03 -0.08 -0.10 -0.01 -0.05 0.05 0.02 13 1 -0.04 -0.04 0.02 0.17 0.23 -0.01 -0.01 -0.02 -0.21 14 1 -0.06 0.00 0.02 0.16 0.07 -0.38 0.13 -0.06 0.18 15 1 -0.02 0.01 -0.13 0.00 0.10 0.40 0.08 -0.15 0.11 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.75 0.19 -0.02 0.26 -0.01 -0.04 0.39 0.54 0.01 18 1 -0.06 -0.16 0.03 0.00 -0.12 -0.03 -0.06 0.04 0.12 19 1 -0.11 -0.11 -0.03 -0.09 0.10 0.01 -0.03 -0.25 -0.06 20 1 -0.05 0.19 0.04 -0.06 0.13 -0.02 0.01 0.13 0.12 28 29 30 A A A Frequencies -- 1290.9745 1376.1332 1425.8668 Red. masses -- 2.5126 1.3946 1.2230 Frc consts -- 2.4672 1.5560 1.4650 IR Inten -- 9.3307 0.2773 2.7915 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.04 0.02 -0.01 0.06 0.00 0.03 0.00 2 6 -0.04 0.08 -0.08 -0.06 0.12 -0.01 0.00 -0.01 0.00 3 6 0.11 -0.12 0.26 0.03 -0.05 -0.08 0.00 0.02 0.00 4 6 -0.04 0.03 -0.08 -0.02 0.01 0.02 -0.09 -0.05 0.03 5 1 -0.16 -0.04 0.19 0.00 -0.01 -0.09 0.26 0.31 -0.17 6 1 0.31 0.04 -0.07 0.03 -0.07 0.00 0.40 0.17 0.05 7 1 0.10 -0.12 0.18 0.07 0.03 -0.05 0.36 0.02 -0.22 8 6 -0.03 0.04 -0.09 -0.01 0.01 0.02 -0.01 -0.08 -0.03 9 1 -0.04 0.16 0.23 0.04 0.03 -0.07 0.15 0.27 0.18 10 1 0.12 -0.05 0.22 -0.02 0.01 -0.02 -0.12 0.27 0.20 11 1 0.08 -0.30 -0.09 0.05 0.04 0.02 0.03 0.35 0.00 12 6 -0.04 0.04 -0.05 -0.02 0.02 0.00 0.00 -0.01 0.01 13 1 0.02 -0.01 -0.31 -0.04 0.00 0.05 0.04 0.03 -0.03 14 1 0.11 0.00 -0.03 0.06 -0.06 0.14 0.02 0.02 -0.05 15 1 0.03 -0.12 -0.08 0.07 -0.07 0.11 -0.03 0.01 -0.05 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.40 -0.15 -0.05 0.41 -0.78 0.01 -0.02 0.04 0.00 18 1 0.02 -0.12 -0.09 0.03 -0.17 -0.15 -0.06 -0.10 -0.02 19 1 -0.07 0.15 0.02 -0.07 0.04 0.05 -0.01 -0.08 0.01 20 1 -0.05 0.00 -0.11 -0.04 -0.08 -0.18 0.05 -0.08 -0.01 31 32 33 A A A Frequencies -- 1426.9470 1443.4829 1459.7172 Red. masses -- 1.2389 1.2414 1.2149 Frc consts -- 1.4863 1.5240 1.5252 IR Inten -- 8.7040 12.2076 5.2164 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.13 0.03 0.01 0.03 0.02 2 6 0.00 0.01 0.01 0.01 -0.03 0.00 -0.01 0.01 0.00 3 6 0.00 -0.01 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 4 6 -0.04 -0.02 0.02 -0.01 0.00 -0.01 0.07 0.03 -0.02 5 1 0.11 0.12 -0.13 0.02 0.05 0.04 -0.17 -0.21 0.15 6 1 0.19 0.05 0.02 -0.02 -0.02 -0.01 -0.32 -0.11 -0.03 7 1 0.15 0.03 -0.12 0.04 -0.03 0.04 -0.26 -0.01 0.16 8 6 0.00 0.06 0.04 0.00 0.03 0.01 0.00 -0.07 -0.03 9 1 -0.09 -0.20 -0.18 -0.07 -0.11 -0.06 0.13 0.23 0.15 10 1 0.07 -0.20 -0.19 0.06 -0.13 -0.08 -0.11 0.24 0.16 11 1 -0.01 -0.28 0.01 -0.02 -0.16 0.00 0.01 0.30 0.00 12 6 0.00 -0.01 0.11 0.00 0.00 -0.02 0.00 -0.01 0.08 13 1 0.15 -0.05 -0.42 -0.01 0.04 0.08 0.12 -0.02 -0.30 14 1 0.02 0.21 -0.37 0.03 -0.04 0.06 0.03 0.15 -0.27 15 1 -0.19 -0.04 -0.42 0.02 0.00 0.04 -0.15 -0.02 -0.31 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.05 -0.05 0.01 -0.06 0.11 -0.01 0.06 -0.06 0.00 18 1 -0.01 0.01 0.04 -0.20 -0.44 -0.21 -0.03 -0.09 -0.05 19 1 -0.03 0.02 -0.01 -0.01 -0.53 0.06 -0.08 -0.15 0.02 20 1 0.00 -0.01 0.00 0.24 -0.45 -0.22 0.03 -0.11 -0.14 34 35 36 A A A Frequencies -- 1508.4543 1516.1359 1520.0639 Red. masses -- 1.0478 1.0465 1.0481 Frc consts -- 1.4048 1.4173 1.4269 IR Inten -- 1.1307 0.8636 2.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 -0.02 0.00 0.02 -0.04 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 4 6 0.00 0.01 0.03 0.02 -0.04 0.01 0.01 0.00 0.00 5 1 -0.04 -0.15 -0.30 -0.13 -0.14 0.23 -0.02 0.00 0.08 6 1 0.21 -0.10 0.00 -0.12 0.51 0.09 -0.08 0.03 0.00 7 1 -0.20 0.08 -0.05 -0.02 0.19 -0.41 0.01 0.00 0.00 8 6 0.03 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.00 -0.01 9 1 -0.18 -0.09 0.36 -0.01 -0.04 -0.08 -0.04 -0.06 -0.03 10 1 0.13 -0.19 -0.03 0.03 0.00 0.10 0.06 -0.02 0.15 11 1 -0.30 0.17 -0.01 0.14 0.00 0.00 0.14 0.05 0.00 12 6 -0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 -0.02 0.00 13 1 0.22 0.33 0.07 -0.09 -0.01 0.16 0.16 0.16 -0.08 14 1 0.26 -0.11 0.13 0.28 0.03 -0.12 -0.02 -0.06 0.10 15 1 -0.13 0.10 -0.16 0.10 -0.31 -0.11 -0.13 0.20 -0.06 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.02 0.01 -0.01 0.03 0.00 0.06 -0.06 -0.01 18 1 0.14 0.08 -0.20 0.13 0.04 -0.24 -0.14 -0.31 -0.15 19 1 0.09 -0.13 0.02 0.18 -0.13 0.03 0.52 0.21 0.00 20 1 -0.11 0.12 -0.09 -0.09 0.11 -0.03 0.20 -0.03 0.54 37 38 39 A A A Frequencies -- 1522.0942 1529.0851 1537.8722 Red. masses -- 1.0447 1.0453 1.0510 Frc consts -- 1.4260 1.4399 1.4645 IR Inten -- 1.9214 8.7876 6.8029 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.02 0.00 0.02 0.02 -0.01 0.00 2 6 0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 -0.03 -0.01 4 6 0.01 0.00 0.02 -0.01 0.01 -0.01 0.00 -0.02 -0.02 5 1 -0.06 -0.14 -0.15 0.07 0.07 -0.08 0.02 0.14 0.35 6 1 0.12 0.07 0.02 0.05 -0.19 -0.03 -0.25 0.20 0.02 7 1 -0.15 0.10 -0.13 0.03 -0.08 0.17 0.25 -0.04 -0.04 8 6 -0.04 0.01 -0.01 -0.01 -0.01 0.03 0.00 0.01 0.01 9 1 -0.07 -0.18 -0.21 0.26 0.20 -0.33 0.04 0.03 -0.08 10 1 0.14 -0.03 0.41 -0.23 0.27 -0.16 -0.04 0.05 -0.05 11 1 0.47 0.06 0.00 0.12 -0.27 0.00 0.02 -0.07 0.00 12 6 0.02 -0.02 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 13 1 0.08 0.00 -0.18 0.08 0.11 0.00 0.30 0.40 0.03 14 1 -0.31 -0.03 0.11 0.04 -0.04 0.06 0.20 -0.17 0.25 15 1 -0.10 0.33 0.12 -0.06 0.07 -0.06 -0.20 0.25 -0.15 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 0.03 0.01 -0.02 0.06 0.01 0.00 0.00 0.00 18 1 0.08 0.11 -0.03 0.23 0.10 -0.38 -0.03 0.09 0.21 19 1 -0.13 -0.14 0.01 0.26 -0.22 0.04 -0.28 0.06 -0.02 20 1 -0.09 0.03 -0.20 -0.18 0.22 -0.06 -0.02 -0.04 -0.14 40 41 42 A A A Frequencies -- 1540.3726 1552.0453 3043.7979 Red. masses -- 1.0529 1.0584 1.0370 Frc consts -- 1.4720 1.5022 5.6605 IR Inten -- 0.9391 11.4563 14.5592 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.03 -0.04 0.02 -0.02 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.03 -0.01 0.02 -0.02 0.03 0.01 -0.02 5 1 0.07 0.22 0.33 0.15 0.22 0.02 -0.32 0.26 -0.10 6 1 -0.23 0.06 0.00 -0.06 -0.31 -0.06 0.01 -0.08 0.55 7 1 0.31 -0.12 0.09 0.16 -0.19 0.32 -0.05 -0.33 -0.18 8 6 0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.01 0.02 0.02 9 1 -0.15 -0.09 0.26 -0.14 -0.22 -0.07 0.27 -0.18 0.10 10 1 0.12 -0.17 0.00 0.17 -0.09 0.37 -0.19 -0.11 0.07 11 1 -0.19 0.15 0.00 0.32 0.16 0.00 0.00 0.03 -0.43 12 6 0.02 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 0.00 13 1 -0.04 -0.16 -0.18 -0.04 0.06 0.20 0.02 -0.01 0.01 14 1 -0.32 0.05 -0.02 0.33 0.01 -0.09 0.00 0.03 0.01 15 1 -0.01 0.16 0.13 0.06 -0.28 -0.16 -0.01 -0.01 0.00 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.03 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 18 1 0.19 0.10 -0.28 0.04 0.06 -0.01 -0.03 0.01 -0.01 19 1 0.16 -0.18 0.03 -0.01 0.00 0.00 0.00 0.00 0.03 20 1 -0.16 0.18 -0.10 -0.04 0.05 -0.03 0.06 0.04 -0.02 43 44 45 A A A Frequencies -- 3047.9497 3055.7399 3063.1578 Red. masses -- 1.0371 1.0371 1.0395 Frc consts -- 5.6766 5.7056 5.7467 IR Inten -- 35.8132 11.6191 18.8242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.05 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 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 -0.01 5 1 -0.21 0.17 -0.06 0.09 -0.07 0.03 -0.08 0.06 -0.02 6 1 0.01 -0.05 0.35 0.00 0.03 -0.18 0.00 -0.02 0.15 7 1 -0.04 -0.23 -0.12 0.02 0.11 0.06 0.00 -0.02 -0.01 8 6 0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.34 0.22 -0.13 0.13 -0.09 0.05 -0.03 0.02 -0.01 10 1 0.24 0.13 -0.09 -0.10 -0.05 0.04 0.02 0.01 -0.01 11 1 0.00 -0.04 0.52 0.00 0.02 -0.24 0.00 0.00 0.07 12 6 -0.01 0.00 -0.02 -0.01 0.00 -0.04 0.00 0.00 0.01 13 1 0.21 -0.16 0.07 0.41 -0.32 0.14 -0.11 0.08 -0.04 14 1 0.03 0.23 0.11 0.06 0.49 0.23 -0.01 -0.10 -0.05 15 1 -0.18 -0.08 0.06 -0.36 -0.17 0.13 0.10 0.05 -0.04 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 18 1 -0.02 0.01 -0.01 0.09 -0.05 0.04 0.34 -0.18 0.16 19 1 0.00 0.00 0.01 0.01 -0.01 -0.15 0.03 -0.01 -0.44 20 1 0.05 0.03 -0.02 -0.16 -0.09 0.06 -0.60 -0.35 0.22 46 47 48 A A A Frequencies -- 3105.7189 3106.3011 3111.9893 Red. masses -- 1.0994 1.0905 1.1006 Frc consts -- 6.2477 6.1997 6.2799 IR Inten -- 3.2448 2.1794 26.2686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 2 6 0.00 0.00 0.03 0.00 0.00 -0.07 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.02 -0.01 0.03 0.02 -0.01 0.04 -0.03 0.03 -0.04 5 1 -0.23 0.18 -0.06 -0.26 0.20 -0.06 0.41 -0.32 0.11 6 1 0.00 0.04 -0.26 0.00 0.05 -0.32 0.00 -0.06 0.41 7 1 0.00 -0.04 -0.01 -0.02 -0.16 -0.07 0.00 0.02 0.00 8 6 -0.03 0.03 -0.06 -0.01 0.00 -0.01 -0.02 0.02 -0.03 9 1 0.51 -0.33 0.17 0.08 -0.05 0.03 0.24 -0.16 0.08 10 1 -0.09 -0.04 0.01 0.01 0.01 -0.01 -0.03 -0.01 0.00 11 1 -0.01 -0.03 0.53 0.00 0.00 0.11 0.00 -0.01 0.26 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.04 -0.01 13 1 -0.04 0.03 -0.01 -0.03 0.02 -0.01 -0.29 0.21 -0.10 14 1 0.01 0.06 0.03 0.00 -0.01 0.00 0.05 0.33 0.16 15 1 -0.03 -0.01 0.01 0.03 0.01 -0.01 -0.02 -0.02 0.01 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.01 -0.02 -0.36 0.03 0.03 0.82 0.01 0.01 0.27 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.00 0.00 0.08 0.01 -0.01 -0.21 0.01 -0.01 -0.13 20 1 -0.02 -0.01 0.01 0.06 0.03 -0.02 0.08 0.04 -0.03 49 50 51 A A A Frequencies -- 3115.6191 3124.4430 3133.1878 Red. masses -- 1.1001 1.1001 1.0982 Frc consts -- 6.2918 6.3274 6.3519 IR Inten -- 42.8265 53.8677 15.7280 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.03 0.00 -0.01 0.07 0.00 -0.03 2 6 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.01 -0.04 0.02 -0.07 -0.03 -0.01 0.03 0.02 5 1 0.11 -0.09 0.02 -0.33 0.24 -0.10 0.13 -0.10 0.04 6 1 0.00 -0.05 0.32 0.01 -0.04 0.17 0.00 0.02 -0.07 7 1 0.04 0.27 0.13 0.11 0.63 0.33 -0.05 -0.32 -0.16 8 6 -0.01 0.01 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 9 1 0.21 -0.14 0.07 -0.03 0.02 -0.01 0.02 -0.01 0.01 10 1 -0.04 -0.02 0.01 0.05 0.03 -0.02 0.04 0.02 -0.01 11 1 0.00 -0.01 0.23 0.00 0.00 -0.04 0.00 0.00 0.00 12 6 -0.03 0.06 0.01 0.02 -0.03 0.00 0.01 0.00 0.00 13 1 0.42 -0.31 0.16 -0.19 0.14 -0.07 -0.04 0.03 -0.01 14 1 -0.07 -0.48 -0.23 0.03 0.20 0.10 0.00 -0.02 -0.01 15 1 -0.01 0.01 0.00 -0.05 -0.03 0.02 -0.10 -0.05 0.04 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 0.23 0.00 0.00 0.11 0.00 0.01 0.12 18 1 -0.05 0.03 -0.03 -0.21 0.12 -0.11 -0.41 0.24 -0.21 19 1 0.00 0.00 0.06 0.00 0.01 0.17 -0.01 0.02 0.43 20 1 -0.05 -0.03 0.02 -0.14 -0.09 0.05 -0.47 -0.29 0.17 52 53 54 A A A Frequencies -- 3135.3540 3143.7553 3153.0543 Red. masses -- 1.1017 1.0995 1.1028 Frc consts -- 6.3807 6.4025 6.4599 IR Inten -- 7.6364 23.5256 17.7451 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.08 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 7 1 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.01 -0.08 -0.02 0.03 0.00 0.00 0.00 9 1 -0.04 0.03 -0.02 0.25 -0.18 0.10 0.01 -0.01 0.00 10 1 -0.17 -0.10 0.06 0.74 0.43 -0.25 0.01 0.01 0.00 11 1 0.00 0.00 0.06 -0.02 0.01 -0.21 0.00 0.00 0.01 12 6 -0.08 -0.04 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.00 13 1 0.22 -0.19 0.08 0.07 -0.06 0.03 -0.01 0.01 0.00 14 1 0.03 0.31 0.15 0.00 0.05 0.02 0.01 0.08 0.04 15 1 0.71 0.34 -0.28 0.17 0.08 -0.07 0.05 0.02 -0.02 16 35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.20 18 1 -0.12 0.07 -0.06 0.00 0.00 0.00 0.54 -0.30 0.25 19 1 0.00 0.00 0.03 0.00 0.00 -0.03 -0.05 0.04 0.70 20 1 -0.07 -0.04 0.03 0.02 0.01 -0.01 -0.05 -0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 35 and mass 78.91834 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 164.02006 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 685.121369 1612.456602 1870.299996 X 0.999717 -0.023796 -0.000380 Y 0.023798 0.999696 0.006440 Z 0.000227 -0.006448 0.999979 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12642 0.05372 0.04631 Rotational constants (GHZ): 2.63419 1.11925 0.96495 Zero-point vibrational energy 471984.0 (Joules/Mol) 112.80688 (Kcal/Mol) Warning -- explicit consideration of 13 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.19 264.65 309.45 343.75 363.76 (Kelvin) 374.10 397.24 426.30 485.85 538.69 556.37 636.63 726.53 893.83 1036.56 1248.66 1357.26 1362.06 1399.76 1430.27 1481.80 1514.80 1582.88 1606.42 1722.49 1800.70 1817.21 1857.42 1979.95 2051.50 2053.06 2076.85 2100.20 2170.33 2181.38 2187.03 2189.95 2200.01 2212.65 2216.25 2233.04 4379.34 4385.31 4396.52 4407.20 4468.43 4469.27 4477.45 4482.68 4495.37 4507.95 4511.07 4523.16 4536.54 Zero-point correction= 0.179769 (Hartree/Particle) Thermal correction to Energy= 0.189088 Thermal correction to Enthalpy= 0.190032 Thermal correction to Gibbs Free Energy= 0.145620 Sum of electronic and zero-point Energies= -2808.012206 Sum of electronic and thermal Energies= -2808.002887 Sum of electronic and thermal Enthalpies= -2808.001942 Sum of electronic and thermal Free Energies= -2808.046355 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.655 34.473 93.473 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.193 Rotational 0.889 2.981 29.115 Vibrational 116.877 28.512 23.166 Vibration 1 0.599 1.967 4.068 Vibration 2 0.631 1.862 2.288 Vibration 3 0.645 1.818 2.000 Vibration 4 0.657 1.781 1.811 Vibration 5 0.664 1.758 1.711 Vibration 6 0.668 1.746 1.662 Vibration 7 0.678 1.718 1.558 Vibration 8 0.690 1.681 1.438 Vibration 9 0.718 1.600 1.223 Vibration 10 0.746 1.525 1.062 Vibration 11 0.755 1.499 1.013 Vibration 12 0.802 1.377 0.819 Vibration 13 0.860 1.239 0.646 Q Log10(Q) Ln(Q) Total Bot 0.104593D-66 -66.980496 -154.228293 Total V=0 0.509823D+16 15.707419 36.167669 Vib (Bot) 0.246192D-80 -80.608727 -185.608453 Vib (Bot) 1 0.281974D+01 0.450209 1.036645 Vib (Bot) 2 0.109042D+01 0.037595 0.086565 Vib (Bot) 3 0.921566D+00 -0.035473 -0.081680 Vib (Bot) 4 0.821104D+00 -0.085602 -0.197106 Vib (Bot) 5 0.770931D+00 -0.112985 -0.260157 Vib (Bot) 6 0.747006D+00 -0.126676 -0.291683 Vib (Bot) 7 0.697790D+00 -0.156275 -0.359837 Vib (Bot) 8 0.643180D+00 -0.191667 -0.441330 Vib (Bot) 9 0.550690D+00 -0.259093 -0.596584 Vib (Bot) 10 0.484794D+00 -0.314443 -0.724032 Vib (Bot) 11 0.465367D+00 -0.332205 -0.764930 Vib (Bot) 12 0.389912D+00 -0.409033 -0.941834 Vib (Bot) 13 0.324035D+00 -0.489408 -1.126903 Vib (V=0) 0.120002D+03 2.079189 4.787509 Vib (V=0) 1 0.336373D+01 0.526821 1.213050 Vib (V=0) 2 0.169959D+01 0.230345 0.530388 Vib (V=0) 3 0.154847D+01 0.189902 0.437266 Vib (V=0) 4 0.146136D+01 0.164757 0.379367 Vib (V=0) 5 0.141888D+01 0.151945 0.349865 Vib (V=0) 6 0.139890D+01 0.145786 0.335685 Vib (V=0) 7 0.135844D+01 0.133039 0.306333 Vib (V=0) 8 0.131467D+01 0.118816 0.273583 Vib (V=0) 9 0.124381D+01 0.094755 0.218182 Vib (V=0) 10 0.119644D+01 0.077890 0.179348 Vib (V=0) 11 0.118306D+01 0.073005 0.168101 Vib (V=0) 12 0.113406D+01 0.054636 0.125804 Vib (V=0) 13 0.109582D+01 0.039738 0.091501 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.825659D+08 7.916801 18.229107 Rotational 0.514553D+06 5.711430 13.151053 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001336 -0.000000997 -0.000030887 2 6 0.000066496 -0.000012016 0.000034715 3 6 -0.000083209 0.000018760 -0.000020044 4 6 0.000030990 -0.000030972 -0.000005389 5 1 0.000000414 0.000010635 0.000009405 6 1 0.000004702 0.000007681 -0.000002129 7 1 0.000002940 0.000005862 0.000006588 8 6 -0.000007487 0.000004554 0.000017424 9 1 -0.000008051 0.000006334 0.000002925 10 1 -0.000016415 0.000006680 -0.000008524 11 1 -0.000001934 0.000001244 -0.000008749 12 6 0.000015108 0.000017123 0.000021811 13 1 -0.000006761 0.000001887 0.000007320 14 1 -0.000009588 0.000000807 -0.000000564 15 1 -0.000007811 -0.000001079 -0.000006898 16 35 0.000001904 -0.000006301 -0.000003528 17 1 -0.000012238 -0.000012926 -0.000010512 18 1 0.000008262 -0.000008937 -0.000000692 19 1 0.000009526 -0.000002449 -0.000001230 20 1 0.000014490 -0.000005890 -0.000001043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083209 RMS 0.000018243 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065301 RMS 0.000008926 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 --- 0.00159 0.00272 0.00299 0.00362 0.00819 Eigenvalues --- 0.03204 0.04540 0.04559 0.04679 0.04699 Eigenvalues --- 0.04755 0.04764 0.04808 0.04843 0.04892 Eigenvalues --- 0.05001 0.05273 0.05959 0.09118 0.12248 Eigenvalues --- 0.12368 0.12498 0.12721 0.12910 0.13227 Eigenvalues --- 0.13446 0.14333 0.14611 0.14799 0.15337 Eigenvalues --- 0.15829 0.15938 0.18116 0.18268 0.19950 Eigenvalues --- 0.26475 0.27010 0.27436 0.27591 0.30729 Eigenvalues --- 0.32699 0.33453 0.33586 0.33726 0.33837 Eigenvalues --- 0.33993 0.34110 0.34290 0.34381 0.34610 Eigenvalues --- 0.34835 0.34973 0.35130 0.35362 Angle between quadratic step and forces= 67.77 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018233 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88068 0.00001 0.00000 0.00008 0.00008 2.88077 R2 2.06542 0.00000 0.00000 -0.00001 -0.00001 2.06541 R3 2.06631 0.00000 0.00000 0.00000 0.00000 2.06631 R4 2.07155 0.00000 0.00000 0.00001 0.00001 2.07156 R5 2.93089 -0.00007 0.00000 -0.00031 -0.00031 2.93057 R6 3.81797 0.00000 0.00000 0.00008 0.00008 3.81805 R7 2.06490 0.00001 0.00000 0.00003 0.00003 2.06493 R8 2.92586 0.00003 0.00000 0.00015 0.00015 2.92601 R9 2.91390 0.00000 0.00000 0.00002 0.00002 2.91393 R10 2.90941 0.00000 0.00000 0.00005 0.00005 2.90946 R11 2.07080 0.00000 0.00000 -0.00002 -0.00002 2.07078 R12 2.07350 -0.00001 0.00000 -0.00002 -0.00002 2.07348 R13 2.06867 0.00000 0.00000 -0.00001 -0.00001 2.06866 R14 2.07113 0.00000 0.00000 -0.00001 -0.00001 2.07112 R15 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R16 2.07369 -0.00001 0.00000 -0.00002 -0.00002 2.07367 R17 2.07097 0.00000 0.00000 -0.00001 -0.00001 2.07096 R18 2.07050 0.00000 0.00000 0.00001 0.00001 2.07051 R19 2.06765 0.00000 0.00000 -0.00001 -0.00001 2.06764 A1 1.92445 -0.00001 0.00000 -0.00008 -0.00008 1.92437 A2 1.95042 0.00000 0.00000 -0.00001 -0.00001 1.95041 A3 1.92587 0.00000 0.00000 -0.00003 -0.00003 1.92583 A4 1.88369 0.00001 0.00000 0.00006 0.00006 1.88376 A5 1.88413 0.00001 0.00000 0.00005 0.00005 1.88418 A6 1.89343 0.00000 0.00000 0.00002 0.00002 1.89345 A7 2.04768 0.00000 0.00000 0.00004 0.00004 2.04772 A8 1.86065 0.00001 0.00000 -0.00005 -0.00005 1.86060 A9 1.92098 -0.00001 0.00000 -0.00009 -0.00009 1.92089 A10 1.93761 -0.00002 0.00000 -0.00007 -0.00007 1.93754 A11 1.89954 0.00001 0.00000 0.00017 0.00017 1.89971 A12 1.77817 0.00000 0.00000 -0.00002 -0.00002 1.77815 A13 1.87834 0.00000 0.00000 0.00002 0.00002 1.87837 A14 1.91792 -0.00001 0.00000 0.00004 0.00004 1.91796 A15 1.95694 0.00000 0.00000 0.00006 0.00006 1.95700 A16 1.88485 0.00001 0.00000 0.00003 0.00003 1.88488 A17 1.90928 -0.00001 0.00000 -0.00009 -0.00009 1.90919 A18 1.91480 0.00000 0.00000 -0.00006 -0.00006 1.91474 A19 1.91301 0.00000 0.00000 -0.00003 -0.00003 1.91299 A20 1.94731 0.00000 0.00000 -0.00003 -0.00003 1.94729 A21 1.96036 -0.00001 0.00000 -0.00008 -0.00008 1.96028 A22 1.87670 0.00001 0.00000 0.00008 0.00008 1.87678 A23 1.87520 0.00001 0.00000 0.00007 0.00007 1.87528 A24 1.88796 0.00000 0.00000 0.00000 0.00000 1.88796 A25 1.92270 0.00000 0.00000 0.00000 0.00000 1.92270 A26 1.94581 -0.00001 0.00000 -0.00010 -0.00010 1.94571 A27 1.93816 -0.00001 0.00000 -0.00005 -0.00005 1.93811 A28 1.89114 0.00001 0.00000 0.00005 0.00005 1.89119 A29 1.88053 0.00000 0.00000 0.00004 0.00004 1.88056 A30 1.88346 0.00001 0.00000 0.00006 0.00006 1.88352 A31 1.92091 0.00000 0.00000 -0.00002 -0.00002 1.92088 A32 1.95219 -0.00001 0.00000 -0.00009 -0.00009 1.95210 A33 1.93635 0.00000 0.00000 0.00003 0.00003 1.93638 A34 1.87533 0.00001 0.00000 0.00006 0.00006 1.87540 A35 1.88980 0.00000 0.00000 0.00008 0.00008 1.88988 A36 1.88705 0.00000 0.00000 -0.00006 -0.00006 1.88699 D1 3.14037 0.00001 0.00000 0.00001 0.00001 3.14038 D2 -0.95898 -0.00001 0.00000 -0.00009 -0.00009 -0.95907 D3 0.95626 0.00000 0.00000 -0.00018 -0.00018 0.95608 D4 -1.04777 0.00001 0.00000 0.00003 0.00003 -1.04773 D5 1.13607 0.00000 0.00000 -0.00008 -0.00008 1.13599 D6 3.05131 0.00000 0.00000 -0.00016 -0.00016 3.05114 D7 1.06056 0.00001 0.00000 0.00002 0.00002 1.06059 D8 -3.03878 -0.00001 0.00000 -0.00008 -0.00008 -3.03887 D9 -1.12355 0.00000 0.00000 -0.00017 -0.00017 -1.12372 D10 -1.04871 0.00000 0.00000 -0.00013 -0.00013 -1.04884 D11 -3.09704 -0.00001 0.00000 -0.00021 -0.00021 -3.09724 D12 1.05174 0.00000 0.00000 -0.00020 -0.00020 1.05154 D13 3.08951 0.00000 0.00000 -0.00003 -0.00003 3.08947 D14 1.04118 -0.00001 0.00000 -0.00011 -0.00011 1.04107 D15 -1.09323 0.00000 0.00000 -0.00010 -0.00010 -1.09332 D16 1.14604 0.00000 0.00000 -0.00007 -0.00007 1.14597 D17 -0.90229 -0.00001 0.00000 -0.00014 -0.00014 -0.90243 D18 -3.03669 0.00000 0.00000 -0.00013 -0.00013 -3.03683 D19 -3.02114 0.00000 0.00000 0.00014 0.00014 -3.02100 D20 -0.94440 0.00000 0.00000 0.00020 0.00020 -0.94420 D21 1.17894 0.00000 0.00000 0.00012 0.00012 1.17905 D22 -0.95144 0.00000 0.00000 0.00022 0.00022 -0.95122 D23 1.12529 0.00000 0.00000 0.00028 0.00028 1.12557 D24 -3.03455 0.00000 0.00000 0.00020 0.00020 -3.03435 D25 1.13177 0.00000 0.00000 0.00011 0.00011 1.13187 D26 -3.07469 0.00000 0.00000 0.00017 0.00017 -3.07452 D27 -0.95135 0.00000 0.00000 0.00008 0.00008 -0.95126 D28 3.07996 0.00000 0.00000 0.00031 0.00031 3.08027 D29 -1.10300 0.00000 0.00000 0.00031 0.00031 -1.10269 D30 0.99797 0.00000 0.00000 0.00030 0.00030 0.99827 D31 1.03569 0.00000 0.00000 0.00024 0.00024 1.03593 D32 3.13592 0.00000 0.00000 0.00024 0.00024 3.13616 D33 -1.04630 0.00000 0.00000 0.00023 0.00023 -1.04607 D34 -1.04402 0.00000 0.00000 0.00037 0.00037 -1.04364 D35 1.05621 0.00000 0.00000 0.00037 0.00037 1.05658 D36 -3.12601 0.00000 0.00000 0.00036 0.00036 -3.12565 D37 3.11523 0.00000 0.00000 0.00033 0.00033 3.11556 D38 -1.08465 0.00000 0.00000 0.00034 0.00034 -1.08431 D39 1.02399 -0.00001 0.00000 0.00023 0.00023 1.02422 D40 -1.08557 0.00000 0.00000 0.00034 0.00034 -1.08523 D41 0.99774 0.00000 0.00000 0.00034 0.00034 0.99808 D42 3.10638 0.00000 0.00000 0.00023 0.00023 3.10661 D43 0.97905 0.00001 0.00000 0.00028 0.00028 0.97933 D44 3.06236 0.00001 0.00000 0.00029 0.00029 3.06265 D45 -1.11219 0.00000 0.00000 0.00018 0.00018 -1.11201 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000839 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.650052D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5244 -DE/DX = 0.0 ! ! R2 R(1,18) 1.093 -DE/DX = 0.0 ! ! R3 R(1,19) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,20) 1.0962 -DE/DX = 0.0 ! ! R5 R(2,3) 1.551 -DE/DX = -0.0001 ! ! R6 R(2,16) 2.0204 -DE/DX = 0.0 ! ! R7 R(2,17) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5483 -DE/DX = 0.0 ! ! R9 R(3,8) 1.542 -DE/DX = 0.0 ! ! R10 R(3,12) 1.5396 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0958 -DE/DX = 0.0 ! ! R12 R(4,6) 1.0972 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0947 -DE/DX = 0.0 ! ! R14 R(8,9) 1.096 -DE/DX = 0.0 ! ! R15 R(8,10) 1.0931 -DE/DX = 0.0 ! ! R16 R(8,11) 1.0973 -DE/DX = 0.0 ! ! R17 R(12,13) 1.0959 -DE/DX = 0.0 ! ! R18 R(12,14) 1.0957 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0942 -DE/DX = 0.0 ! ! A1 A(2,1,18) 110.2629 -DE/DX = 0.0 ! ! A2 A(2,1,19) 111.7508 -DE/DX = 0.0 ! ! A3 A(2,1,20) 110.344 -DE/DX = 0.0 ! ! A4 A(18,1,19) 107.9277 -DE/DX = 0.0 ! ! A5 A(18,1,20) 107.9529 -DE/DX = 0.0 ! ! A6 A(19,1,20) 108.4858 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3236 -DE/DX = 0.0 ! ! A8 A(1,2,16) 106.6075 -DE/DX = 0.0 ! ! A9 A(1,2,17) 110.0642 -DE/DX = 0.0 ! ! A10 A(3,2,16) 111.0171 -DE/DX = 0.0 ! ! A11 A(3,2,17) 108.8356 -DE/DX = 0.0 ! ! A12 A(16,2,17) 101.8816 -DE/DX = 0.0 ! ! A13 A(2,3,4) 107.6212 -DE/DX = 0.0 ! ! A14 A(2,3,8) 109.8887 -DE/DX = 0.0 ! ! A15 A(2,3,12) 112.1245 -DE/DX = 0.0 ! ! A16 A(4,3,8) 107.9937 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.3939 -DE/DX = 0.0 ! ! A18 A(8,3,12) 109.7102 -DE/DX = 0.0 ! ! A19 A(3,4,5) 109.6076 -DE/DX = 0.0 ! ! A20 A(3,4,6) 111.5729 -DE/DX = 0.0 ! ! A21 A(3,4,7) 112.3204 -DE/DX = 0.0 ! ! A22 A(5,4,6) 107.5272 -DE/DX = 0.0 ! ! A23 A(5,4,7) 107.4412 -DE/DX = 0.0 ! ! A24 A(6,4,7) 108.1724 -DE/DX = 0.0 ! ! A25 A(3,8,9) 110.1626 -DE/DX = 0.0 ! ! A26 A(3,8,10) 111.4868 -DE/DX = 0.0 ! ! A27 A(3,8,11) 111.0482 -DE/DX = 0.0 ! ! A28 A(9,8,10) 108.3542 -DE/DX = 0.0 ! ! A29 A(9,8,11) 107.7462 -DE/DX = 0.0 ! ! A30 A(10,8,11) 107.9141 -DE/DX = 0.0 ! ! A31 A(3,12,13) 110.0598 -DE/DX = 0.0 ! ! A32 A(3,12,14) 111.8523 -DE/DX = 0.0 ! ! A33 A(3,12,15) 110.9445 -DE/DX = 0.0 ! ! A34 A(13,12,14) 107.4488 -DE/DX = 0.0 ! ! A35 A(13,12,15) 108.2777 -DE/DX = 0.0 ! ! A36 A(14,12,15) 108.1199 -DE/DX = 0.0 ! ! D1 D(18,1,2,3) 179.93 -DE/DX = 0.0 ! ! D2 D(18,1,2,16) -54.9454 -DE/DX = 0.0 ! ! D3 D(18,1,2,17) 54.7895 -DE/DX = 0.0 ! ! D4 D(19,1,2,3) -60.0325 -DE/DX = 0.0 ! ! D5 D(19,1,2,16) 65.0921 -DE/DX = 0.0 ! ! D6 D(19,1,2,17) 174.827 -DE/DX = 0.0 ! ! D7 D(20,1,2,3) 60.7659 -DE/DX = 0.0 ! ! D8 D(20,1,2,16) -174.1095 -DE/DX = 0.0 ! ! D9 D(20,1,2,17) -64.3746 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -60.0866 -DE/DX = 0.0 ! ! D11 D(1,2,3,8) -177.4471 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 60.2603 -DE/DX = 0.0 ! ! D13 D(16,2,3,4) 177.0158 -DE/DX = 0.0 ! ! D14 D(16,2,3,8) 59.6553 -DE/DX = 0.0 ! ! D15 D(16,2,3,12) -62.6373 -DE/DX = 0.0 ! ! D16 D(17,2,3,4) 65.6633 -DE/DX = 0.0 ! ! D17 D(17,2,3,8) -51.6971 -DE/DX = 0.0 ! ! D18 D(17,2,3,12) -173.9897 -DE/DX = 0.0 ! ! D19 D(2,3,4,5) -173.0984 -DE/DX = 0.0 ! ! D20 D(2,3,4,6) -54.1104 -DE/DX = 0.0 ! ! D21 D(2,3,4,7) 67.548 -DE/DX = 0.0 ! ! D22 D(8,3,4,5) -54.5134 -DE/DX = 0.0 ! ! D23 D(8,3,4,6) 64.4746 -DE/DX = 0.0 ! ! D24 D(8,3,4,7) -173.867 -DE/DX = 0.0 ! ! D25 D(12,3,4,5) 64.8455 -DE/DX = 0.0 ! ! D26 D(12,3,4,6) -176.1665 -DE/DX = 0.0 ! ! D27 D(12,3,4,7) -54.5081 -DE/DX = 0.0 ! ! D28 D(2,3,8,9) 176.4687 -DE/DX = 0.0 ! ! D29 D(2,3,8,10) -63.1971 -DE/DX = 0.0 ! ! D30 D(2,3,8,11) 57.1795 -DE/DX = 0.0 ! ! D31 D(4,3,8,9) 59.3406 -DE/DX = 0.0 ! ! D32 D(4,3,8,10) 179.6747 -DE/DX = 0.0 ! ! D33 D(4,3,8,11) -59.9486 -DE/DX = 0.0 ! ! D34 D(12,3,8,9) -59.8178 -DE/DX = 0.0 ! ! D35 D(12,3,8,10) 60.5164 -DE/DX = 0.0 ! ! D36 D(12,3,8,11) -179.107 -DE/DX = 0.0 ! ! D37 D(2,3,12,13) 178.4894 -DE/DX = 0.0 ! ! D38 D(2,3,12,14) -62.1458 -DE/DX = 0.0 ! ! D39 D(2,3,12,15) 58.6704 -DE/DX = 0.0 ! ! D40 D(4,3,12,13) -62.1986 -DE/DX = 0.0 ! ! D41 D(4,3,12,14) 57.1662 -DE/DX = 0.0 ! ! D42 D(4,3,12,15) 177.9825 -DE/DX = 0.0 ! ! D43 D(8,3,12,13) 56.0954 -DE/DX = 0.0 ! ! D44 D(8,3,12,14) 175.4601 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat May 25 06:22:44 2019.