Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/240740/Gau-43336.inp" -scrdir="/scratch/webmo-1704971/240740/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 43337. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 8-Apr-2025 ****************************************** ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ C5H11Br 2-bromo-2-methylbutane ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 2 B6 1 A5 3 D4 0 H 2 B7 1 A6 3 D5 0 C 1 B8 2 A7 3 D6 0 H 9 B9 1 A8 2 D7 0 H 9 B10 1 A9 2 D8 0 H 9 B11 1 A10 2 D9 0 C 1 B12 2 A11 3 D10 0 H 13 B13 1 A12 2 D11 0 H 13 B14 1 A13 2 D12 0 H 13 B15 1 A14 2 D13 0 Br 1 B16 2 A15 3 D14 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.54 B13 1.09 B14 1.09 B15 1.09 B16 1.91 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 D1 -180. D2 -60. D3 60. D4 120. D5 -120. D6 -180. D7 -180. D8 -60. D9 60. D10 -60. D11 180. D12 -60. D13 60. D14 60. 15 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(1,9) 1.54 estimate D2E/DX2 ! ! R3 R(1,13) 1.54 estimate D2E/DX2 ! ! R4 R(1,17) 1.91 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.09 estimate D2E/DX2 ! ! R7 R(2,8) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.09 estimate D2E/DX2 ! ! R9 R(3,5) 1.09 estimate D2E/DX2 ! ! R10 R(3,6) 1.09 estimate D2E/DX2 ! ! R11 R(9,10) 1.09 estimate D2E/DX2 ! ! R12 R(9,11) 1.09 estimate D2E/DX2 ! ! R13 R(9,12) 1.09 estimate D2E/DX2 ! ! R14 R(13,14) 1.09 estimate D2E/DX2 ! ! R15 R(13,15) 1.09 estimate D2E/DX2 ! ! R16 R(13,16) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,13) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A4 A(9,1,13) 109.4712 estimate D2E/DX2 ! ! A5 A(9,1,17) 109.4712 estimate D2E/DX2 ! ! A6 A(13,1,17) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,7) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A18 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! A19 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A20 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A21 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A22 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A24 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(1,13,14) 109.4712 estimate D2E/DX2 ! ! A26 A(1,13,15) 109.4712 estimate D2E/DX2 ! ! A27 A(1,13,16) 109.4712 estimate D2E/DX2 ! ! A28 A(14,13,15) 109.4712 estimate D2E/DX2 ! ! A29 A(14,13,16) 109.4712 estimate D2E/DX2 ! ! A30 A(15,13,16) 109.4712 estimate D2E/DX2 ! ! D1 D(9,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,1,2,7) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,8) 60.0 estimate D2E/DX2 ! ! D4 D(13,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(13,1,2,7) 60.0 estimate D2E/DX2 ! ! D6 D(13,1,2,8) -180.0 estimate D2E/DX2 ! ! D7 D(17,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(17,1,2,7) 180.0 estimate D2E/DX2 ! ! D9 D(17,1,2,8) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -60.0 estimate D2E/DX2 ! ! D12 D(2,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(13,1,9,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,1,9,12) -60.0 estimate D2E/DX2 ! ! D16 D(17,1,9,10) -60.0 estimate D2E/DX2 ! ! D17 D(17,1,9,11) 60.0 estimate D2E/DX2 ! ! D18 D(17,1,9,12) 180.0 estimate D2E/DX2 ! ! D19 D(2,1,13,14) 180.0 estimate D2E/DX2 ! ! D20 D(2,1,13,15) -60.0 estimate D2E/DX2 ! ! D21 D(2,1,13,16) 60.0 estimate D2E/DX2 ! ! D22 D(9,1,13,14) -60.0 estimate D2E/DX2 ! ! D23 D(9,1,13,15) 60.0 estimate D2E/DX2 ! ! D24 D(9,1,13,16) 180.0 estimate D2E/DX2 ! ! D25 D(17,1,13,14) 60.0 estimate D2E/DX2 ! ! D26 D(17,1,13,15) 180.0 estimate D2E/DX2 ! ! D27 D(17,1,13,16) -60.0 estimate D2E/DX2 ! ! D28 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D29 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D30 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D31 D(7,2,3,4) 60.0 estimate D2E/DX2 ! ! D32 D(7,2,3,5) 180.0 estimate D2E/DX2 ! ! D33 D(7,2,3,6) -60.0 estimate D2E/DX2 ! ! D34 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D35 D(8,2,3,5) 60.0 estimate D2E/DX2 ! ! D36 D(8,2,3,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 92 maximum allowed number of steps= 102. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 6 0 1.451926 0.000000 2.053333 4 1 0 1.451926 0.000000 3.143333 5 1 0 1.965757 -0.889981 1.690000 6 1 0 1.965757 0.889981 1.690000 7 1 0 -0.513831 0.889981 1.903333 8 1 0 -0.513831 -0.889981 1.903333 9 6 0 -1.451926 0.000000 -0.513333 10 1 0 -1.451926 0.000000 -1.603333 11 1 0 -1.965757 -0.889981 -0.150000 12 1 0 -1.965757 0.889981 -0.150000 13 6 0 0.725963 1.257405 -0.513333 14 1 0 0.725963 1.257405 -1.603333 15 1 0 0.212132 2.147386 -0.150000 16 1 0 1.753625 1.257405 -0.150000 17 35 0 0.900383 -1.559508 -0.636667 --------------------------------------------------------------------- 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 H 3.462461 2.163046 1.090000 0.000000 5 H 2.740870 2.163046 1.090000 1.779963 0.000000 6 H 2.740870 2.163046 1.090000 1.779963 1.779963 7 H 2.163046 1.090000 2.163046 2.488748 3.059760 8 H 2.163046 1.090000 2.163046 2.488748 2.488748 9 C 1.540000 2.514809 3.875582 4.669429 4.162607 10 H 2.163046 3.462461 4.669429 5.564459 4.828941 11 H 2.163046 2.740870 4.162607 4.828941 4.340783 12 H 2.163046 2.740870 4.162607 4.828941 4.691553 13 C 1.540000 2.514809 2.948875 3.934374 3.317082 14 H 2.163046 3.462461 3.934374 4.963762 4.122426 15 H 2.163046 2.740870 3.317082 4.122426 3.960606 16 H 2.163046 2.740870 2.554754 3.538097 2.835819 17 Br 1.910000 2.825001 3.157905 4.126096 2.645121 6 7 8 9 10 6 H 0.000000 7 H 2.488748 0.000000 8 H 3.059760 1.779963 0.000000 9 C 4.162607 2.740870 2.740870 0.000000 10 H 4.828941 3.737486 3.737486 1.090000 0.000000 11 H 4.691553 3.080996 2.514809 1.090000 1.779963 12 H 4.340783 2.514809 3.080996 1.090000 1.779963 13 C 2.554754 2.740870 3.462461 2.514809 2.740870 14 H 3.538097 3.737486 4.294772 2.740870 2.514809 15 H 2.835819 2.514809 3.737486 2.740870 3.080996 16 H 1.888280 3.080996 3.737486 3.462461 3.737486 17 Br 3.542372 3.801526 2.983264 2.825001 2.983264 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 C 3.462461 2.740870 0.000000 14 H 3.737486 3.080996 1.090000 0.000000 15 H 3.737486 2.514809 1.090000 1.779963 0.000000 16 H 4.294772 3.737486 1.090000 1.779963 1.779963 17 Br 2.983264 3.801526 2.825001 2.983264 3.801526 16 17 16 H 0.000000 17 Br 2.983264 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.470977 0.576996 -0.008488 2 6 0 -1.511962 -0.271165 -0.762525 3 6 0 -1.673456 -1.631133 -0.058248 4 1 0 -2.410257 -2.231455 -0.591949 5 1 0 -0.716281 -2.152542 -0.051131 6 1 0 -2.008133 -1.471979 0.966819 7 1 0 -2.469137 0.250243 -0.769642 8 1 0 -1.177285 -0.430320 -1.787591 9 6 0 -0.309483 1.936964 -0.712765 10 1 0 0.427318 2.537286 -0.179063 11 1 0 0.025194 1.777809 -1.737831 12 1 0 -1.266658 2.458372 -0.719882 13 6 0 -0.943823 0.801857 1.439771 14 1 0 -0.207021 1.402179 1.973473 15 1 0 -1.900997 1.323265 1.432654 16 1 0 -1.058127 -0.160718 1.938253 17 35 0 1.206274 -0.336664 0.003983 --------------------------------------------------------------------- Rotational constants (GHZ): 2.7224979 1.8820889 1.4811848 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 457.0825571021 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.72D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2771.36759814 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0013 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.80133 -62.45626 -56.27579 -56.27221 -56.27216 Alpha occ. eigenvalues -- -10.23437 -10.17723 -10.17066 -10.17060 -10.15760 Alpha occ. eigenvalues -- -8.67514 -6.50569 -6.49397 -6.49382 -2.61626 Alpha occ. eigenvalues -- -2.61282 -2.61271 -2.60336 -2.60334 -0.86059 Alpha occ. eigenvalues -- -0.75891 -0.73806 -0.70339 -0.63594 -0.54641 Alpha occ. eigenvalues -- -0.47892 -0.47176 -0.44877 -0.43470 -0.40841 Alpha occ. eigenvalues -- -0.39012 -0.37916 -0.36868 -0.34613 -0.34047 Alpha occ. eigenvalues -- -0.33560 -0.27785 -0.27532 Alpha virt. eigenvalues -- -0.00615 0.00272 0.01846 0.02369 0.02612 Alpha virt. eigenvalues -- 0.04478 0.05042 0.05590 0.05698 0.05841 Alpha virt. eigenvalues -- 0.07649 0.08772 0.09219 0.09321 0.09540 Alpha virt. eigenvalues -- 0.09611 0.09932 0.11932 0.12283 0.12759 Alpha virt. eigenvalues -- 0.14332 0.15871 0.16752 0.17209 0.18307 Alpha virt. eigenvalues -- 0.19122 0.19767 0.20138 0.20740 0.21791 Alpha virt. eigenvalues -- 0.22353 0.23564 0.24540 0.24863 0.25204 Alpha virt. eigenvalues -- 0.25887 0.27636 0.29025 0.30161 0.34025 Alpha virt. eigenvalues -- 0.34729 0.35306 0.37127 0.38736 0.39318 Alpha virt. eigenvalues -- 0.39595 0.40952 0.41677 0.43398 0.45380 Alpha virt. eigenvalues -- 0.46730 0.47286 0.49998 0.50489 0.51221 Alpha virt. eigenvalues -- 0.52859 0.54963 0.55855 0.57894 0.58657 Alpha virt. eigenvalues -- 0.58903 0.59242 0.61100 0.61763 0.62714 Alpha virt. eigenvalues -- 0.64183 0.64990 0.66337 0.67380 0.68785 Alpha virt. eigenvalues -- 0.72434 0.74233 0.74387 0.74899 0.78795 Alpha virt. eigenvalues -- 0.80079 0.81806 0.86597 0.88513 0.90148 Alpha virt. eigenvalues -- 0.92147 0.94844 0.96711 0.99572 1.02305 Alpha virt. eigenvalues -- 1.04697 1.06267 1.08475 1.09375 1.11751 Alpha virt. eigenvalues -- 1.12729 1.18535 1.19843 1.22124 1.23299 Alpha virt. eigenvalues -- 1.26338 1.26938 1.28605 1.29392 1.32067 Alpha virt. eigenvalues -- 1.32905 1.37759 1.40944 1.43005 1.46806 Alpha virt. eigenvalues -- 1.47670 1.48748 1.52969 1.70817 1.71467 Alpha virt. eigenvalues -- 1.74298 1.75398 1.80412 1.83945 1.85643 Alpha virt. eigenvalues -- 1.91035 1.92423 1.93075 1.93743 1.96429 Alpha virt. eigenvalues -- 1.98063 2.00975 2.05091 2.09289 2.10640 Alpha virt. eigenvalues -- 2.11194 2.16764 2.21982 2.22339 2.24619 Alpha virt. eigenvalues -- 2.26358 2.27890 2.29275 2.29688 2.32052 Alpha virt. eigenvalues -- 2.34344 2.35382 2.36688 2.38587 2.39366 Alpha virt. eigenvalues -- 2.40135 2.41154 2.42773 2.43015 2.47798 Alpha virt. eigenvalues -- 2.51432 2.64470 2.67284 2.68223 2.70179 Alpha virt. eigenvalues -- 2.74853 2.75745 2.82015 2.84674 2.86386 Alpha virt. eigenvalues -- 2.88857 2.92036 2.97591 3.10337 3.13279 Alpha virt. eigenvalues -- 3.17636 3.19772 3.23697 3.26598 3.28433 Alpha virt. eigenvalues -- 3.31347 3.35791 3.36662 3.40100 3.41764 Alpha virt. eigenvalues -- 3.47378 3.51227 3.52941 3.54698 3.55744 Alpha virt. eigenvalues -- 3.58316 3.61609 3.63038 3.64483 3.68016 Alpha virt. eigenvalues -- 3.69683 3.71221 3.75103 3.79946 3.85515 Alpha virt. eigenvalues -- 3.90718 4.04352 4.20534 4.21324 4.23820 Alpha virt. eigenvalues -- 4.24925 4.26781 4.28366 4.36565 4.43445 Alpha virt. eigenvalues -- 4.47470 4.50407 6.26903 6.27979 6.39856 Alpha virt. eigenvalues -- 6.40799 6.43801 7.01327 7.63796 7.67065 Alpha virt. eigenvalues -- 7.88896 23.70278 23.92414 23.97233 24.01869 Alpha virt. eigenvalues -- 24.07900 48.17067 289.84712 289.87914 290.12408 Alpha virt. eigenvalues -- 1021.01941 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092672 0.081884 0.086512 0.016044 -0.005951 -0.012454 2 C 0.081884 5.411773 0.045976 -0.040154 -0.050951 -0.038827 3 C 0.086512 0.045976 5.260739 0.400031 0.444577 0.420740 4 H 0.016044 -0.040154 0.400031 0.569363 -0.025421 -0.028266 5 H -0.005951 -0.050951 0.444577 -0.025421 0.531076 -0.031277 6 H -0.012454 -0.038827 0.420740 -0.028266 -0.031277 0.589079 7 H 0.009862 0.411479 -0.042443 -0.004405 0.006458 -0.006529 8 H -0.045667 0.408055 -0.024897 -0.005205 -0.005430 0.007048 9 C 0.046932 0.135342 -0.105850 0.003019 -0.004747 0.001571 10 H -0.050424 0.023467 -0.000839 0.000015 -0.000011 -0.000015 11 H -0.054143 -0.003560 -0.000863 -0.000033 0.000047 0.000017 12 H 0.050325 -0.041574 0.002569 -0.000037 0.000010 0.000030 13 C 0.233286 -0.084054 -0.007464 -0.000330 -0.002113 -0.008142 14 H -0.032595 0.019190 0.003484 -0.000003 -0.000154 0.000413 15 H 0.020031 -0.016426 -0.006057 -0.000049 0.000014 0.000327 16 H -0.051195 -0.005148 -0.005070 0.000368 0.000420 0.000063 17 Br 0.328112 -0.073529 -0.040082 0.000874 0.000278 0.001565 7 8 9 10 11 12 1 C 0.009862 -0.045667 0.046932 -0.050424 -0.054143 0.050325 2 C 0.411479 0.408055 0.135342 0.023467 -0.003560 -0.041574 3 C -0.042443 -0.024897 -0.105850 -0.000839 -0.000863 0.002569 4 H -0.004405 -0.005205 0.003019 0.000015 -0.000033 -0.000037 5 H 0.006458 -0.005430 -0.004747 -0.000011 0.000047 0.000010 6 H -0.006529 0.007048 0.001571 -0.000015 0.000017 0.000030 7 H 0.580528 -0.036134 -0.018267 -0.000178 -0.000259 0.002212 8 H -0.036134 0.580085 -0.006732 -0.000018 0.003826 0.000146 9 C -0.018267 -0.006732 5.436860 0.418849 0.414709 0.374195 10 H -0.000178 -0.000018 0.418849 0.546351 -0.023647 -0.030410 11 H -0.000259 0.003826 0.414709 -0.023647 0.547489 -0.029538 12 H 0.002212 0.000146 0.374195 -0.030410 -0.029538 0.560554 13 C -0.024795 0.019730 -0.075282 -0.010143 0.025407 -0.029608 14 H -0.000161 -0.000221 -0.012459 0.002651 -0.000059 -0.000186 15 H -0.000327 0.000028 -0.014290 -0.000160 -0.000119 0.000793 16 H 0.000050 -0.000185 0.017198 -0.000011 -0.000417 -0.000052 17 Br 0.012615 -0.004183 -0.069937 -0.006566 -0.009437 0.015206 13 14 15 16 17 1 C 0.233286 -0.032595 0.020031 -0.051195 0.328112 2 C -0.084054 0.019190 -0.016426 -0.005148 -0.073529 3 C -0.007464 0.003484 -0.006057 -0.005070 -0.040082 4 H -0.000330 -0.000003 -0.000049 0.000368 0.000874 5 H -0.002113 -0.000154 0.000014 0.000420 0.000278 6 H -0.008142 0.000413 0.000327 0.000063 0.001565 7 H -0.024795 -0.000161 -0.000327 0.000050 0.012615 8 H 0.019730 -0.000221 0.000028 -0.000185 -0.004183 9 C -0.075282 -0.012459 -0.014290 0.017198 -0.069937 10 H -0.010143 0.002651 -0.000160 -0.000011 -0.006566 11 H 0.025407 -0.000059 -0.000119 -0.000417 -0.009437 12 H -0.029608 -0.000186 0.000793 -0.000052 0.015206 13 C 5.311857 0.410267 0.382326 0.418136 -0.104497 14 H 0.410267 0.540240 -0.029311 -0.022789 -0.009401 15 H 0.382326 -0.029311 0.555273 -0.030442 0.012423 16 H 0.418136 -0.022789 -0.030442 0.561257 -0.005505 17 Br -0.104497 -0.009401 0.012423 -0.005505 34.978605 Mulliken charges: 1 1 C 0.286769 2 C -0.182943 3 C -0.431064 4 H 0.114188 5 H 0.143175 6 H 0.104656 7 H 0.110294 8 H 0.109753 9 C -0.541114 10 H 0.131087 11 H 0.130580 12 H 0.125363 13 C -0.454582 14 H 0.131093 15 H 0.125965 16 H 0.123323 17 Br -0.026543 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.286769 2 C 0.037104 3 C -0.069045 9 C -0.154084 13 C -0.074200 17 Br -0.026543 Electronic spatial extent (au): = 940.8209 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8157 Y= 0.8615 Z= -0.0245 Tot= 2.0099 Quadrupole moment (field-independent basis, Debye-Ang): XX= -52.7756 YY= -52.3730 ZZ= -52.6907 XY= -0.7158 XZ= 0.1011 YZ= 0.3440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1625 YY= 0.2401 ZZ= -0.0776 XY= -0.7158 XZ= 0.1011 YZ= 0.3440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.5870 YYY= -8.5702 ZZZ= -1.0127 XYY= 13.4042 XXY= -3.5376 XXZ= -0.0580 XZZ= 11.7603 YZZ= -3.5290 YYZ= 0.2540 XYZ= -0.1754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -522.4057 YYYY= -463.0510 ZZZZ= -247.2029 XXXY= -24.8540 XXXZ= 1.9773 YYYX= -16.9038 YYYZ= 4.3678 ZZZX= -0.0292 ZZZY= -0.7758 XXYY= -161.1477 XXZZ= -132.5476 YYZZ= -117.7509 XXYZ= 2.2151 YYXZ= 2.7801 ZZXY= -1.2433 N-N= 4.570825571021D+02 E-N=-7.524054205220D+03 KE= 2.767715488940D+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 -0.028588577 0.039673539 0.013158405 2 6 0.022325465 -0.008079780 -0.004876311 3 6 -0.010906324 0.000631933 0.008749808 4 1 0.003682300 0.000444850 0.001230404 5 1 0.002340921 0.002159376 0.003345584 6 1 0.003254180 -0.002040780 0.006010827 7 1 -0.003776172 0.000971095 -0.001211747 8 1 -0.003335886 0.000570498 0.001293486 9 6 0.010853026 -0.007032463 -0.001334645 10 1 -0.003820924 -0.000054778 -0.000629348 11 1 -0.003078126 0.000511748 -0.001412366 12 1 -0.001141700 0.001169410 0.000347083 13 6 0.001408572 -0.011853836 -0.003544502 14 1 0.001333762 0.002854432 -0.000299355 15 1 -0.000514051 0.001797217 0.000318796 16 1 -0.001080163 0.004255530 -0.005887618 17 35 0.011043697 -0.025977993 -0.015258502 ------------------------------------------------------------------- Cartesian Forces: Max 0.039673539 RMS 0.009817875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042870751 RMS 0.007531255 Search for a local minimum. Step number 1 out of a maximum of 92 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 0.03840 Eigenvalues --- 0.04739 0.04896 0.05720 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.05720 0.06513 0.06513 Eigenvalues --- 0.07655 0.11701 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17557 0.17557 0.17771 0.21948 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-2.36622918D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.978 Iteration 1 RMS(Cart)= 0.15209013 RMS(Int)= 0.00724753 Iteration 2 RMS(Cart)= 0.01024686 RMS(Int)= 0.00083630 Iteration 3 RMS(Cart)= 0.00007894 RMS(Int)= 0.00083527 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00083527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.01454 0.00000 0.04605 0.04605 2.95623 R2 2.91018 -0.00164 0.00000 -0.00520 -0.00520 2.90498 R3 2.91018 0.00127 0.00000 0.00403 0.00403 2.91421 R4 3.60938 0.03150 0.00000 0.15300 0.15300 3.76238 R5 2.91018 0.00491 0.00000 0.01554 0.01554 2.92572 R6 2.05980 0.00217 0.00000 0.00570 0.00570 2.06551 R7 2.05980 0.00154 0.00000 0.00405 0.00405 2.06385 R8 2.05980 0.00123 0.00000 0.00324 0.00324 2.06304 R9 2.05980 -0.00177 0.00000 -0.00467 -0.00467 2.05513 R10 2.05980 -0.00214 0.00000 -0.00562 -0.00562 2.05418 R11 2.05980 0.00063 0.00000 0.00166 0.00166 2.06146 R12 2.05980 0.00056 0.00000 0.00148 0.00148 2.06128 R13 2.05980 0.00161 0.00000 0.00423 0.00423 2.06403 R14 2.05980 0.00030 0.00000 0.00079 0.00079 2.06059 R15 2.05980 0.00182 0.00000 0.00478 0.00478 2.06458 R16 2.05980 -0.00298 0.00000 -0.00784 -0.00784 2.05196 A1 1.91063 -0.00522 0.00000 -0.02435 -0.02391 1.88673 A2 1.91063 0.01002 0.00000 0.07428 0.07380 1.98443 A3 1.91063 0.00217 0.00000 0.02616 0.02484 1.93548 A4 1.91063 -0.00263 0.00000 -0.02004 -0.01995 1.89068 A5 1.91063 -0.00182 0.00000 -0.04555 -0.04585 1.86478 A6 1.91063 -0.00252 0.00000 -0.01050 -0.01314 1.89749 A7 1.91063 0.04287 0.00000 0.18890 0.18804 2.09867 A8 1.91063 -0.01420 0.00000 -0.05989 -0.06196 1.84868 A9 1.91063 -0.01224 0.00000 -0.04121 -0.04422 1.86642 A10 1.91063 -0.01056 0.00000 -0.02820 -0.02746 1.88318 A11 1.91063 -0.01137 0.00000 -0.02878 -0.02993 1.88071 A12 1.91063 0.00549 0.00000 -0.03082 -0.03448 1.87615 A13 1.91063 0.00251 0.00000 0.00875 0.00870 1.91933 A14 1.91063 0.00436 0.00000 0.02589 0.02533 1.93596 A15 1.91063 0.00752 0.00000 0.04196 0.04139 1.95202 A16 1.91063 -0.00415 0.00000 -0.02595 -0.02598 1.88466 A17 1.91063 -0.00600 0.00000 -0.03731 -0.03739 1.87324 A18 1.91063 -0.00424 0.00000 -0.01334 -0.01433 1.89630 A19 1.91063 0.00490 0.00000 0.02737 0.02716 1.93779 A20 1.91063 0.00410 0.00000 0.02256 0.02235 1.93298 A21 1.91063 -0.00113 0.00000 -0.00797 -0.00791 1.90272 A22 1.91063 -0.00377 0.00000 -0.01613 -0.01659 1.89405 A23 1.91063 -0.00216 0.00000 -0.01295 -0.01289 1.89775 A24 1.91063 -0.00195 0.00000 -0.01288 -0.01281 1.89782 A25 1.91063 0.00276 0.00000 0.01230 0.01207 1.92270 A26 1.91063 -0.00126 0.00000 -0.00747 -0.00753 1.90310 A27 1.91063 0.00876 0.00000 0.04983 0.04951 1.96014 A28 1.91063 -0.00192 0.00000 -0.01652 -0.01648 1.89416 A29 1.91063 -0.00549 0.00000 -0.02776 -0.02823 1.88241 A30 1.91063 -0.00286 0.00000 -0.01037 -0.01052 1.90012 D1 3.14159 -0.00108 0.00000 -0.01208 -0.01170 3.12989 D2 -1.04720 0.00355 0.00000 0.03238 0.03071 -1.01649 D3 1.04720 -0.00592 0.00000 -0.06728 -0.06640 0.98079 D4 -1.04720 -0.00136 0.00000 -0.00605 -0.00616 -1.05336 D5 1.04720 0.00327 0.00000 0.03842 0.03624 1.08344 D6 3.14159 -0.00620 0.00000 -0.06125 -0.06087 3.08072 D7 1.04720 0.00302 0.00000 0.04260 0.04390 1.09110 D8 3.14159 0.00764 0.00000 0.08707 0.08631 -3.05529 D9 -1.04720 -0.00182 0.00000 -0.01259 -0.01081 -1.05800 D10 3.14159 0.00264 0.00000 0.02005 0.01960 -3.12199 D11 -1.04720 0.00353 0.00000 0.03087 0.03069 -1.01651 D12 1.04720 0.00297 0.00000 0.02403 0.02372 1.07091 D13 1.04720 -0.00483 0.00000 -0.04374 -0.04366 1.00354 D14 3.14159 -0.00394 0.00000 -0.03292 -0.03257 3.10903 D15 -1.04720 -0.00450 0.00000 -0.03976 -0.03954 -1.08674 D16 -1.04720 0.00098 0.00000 0.00928 0.00925 -1.03795 D17 1.04720 0.00187 0.00000 0.02010 0.02034 1.06754 D18 3.14159 0.00131 0.00000 0.01326 0.01336 -3.12823 D19 3.14159 0.00419 0.00000 0.05078 0.05083 -3.09076 D20 -1.04720 0.00276 0.00000 0.03351 0.03337 -1.01382 D21 1.04720 0.00385 0.00000 0.04674 0.04657 1.09377 D22 -1.04720 0.00232 0.00000 0.05417 0.05414 -0.99306 D23 1.04720 0.00089 0.00000 0.03690 0.03668 1.08387 D24 3.14159 0.00199 0.00000 0.05013 0.04988 -3.09172 D25 1.04720 -0.00306 0.00000 -0.02032 -0.01993 1.02726 D26 3.14159 -0.00449 0.00000 -0.03759 -0.03739 3.10420 D27 -1.04720 -0.00339 0.00000 -0.02436 -0.02419 -1.07139 D28 3.14159 -0.00042 0.00000 0.00352 0.00364 -3.13796 D29 -1.04720 -0.00129 0.00000 -0.00704 -0.00719 -1.05439 D30 1.04720 0.00079 0.00000 0.01817 0.01850 1.06570 D31 1.04720 -0.00281 0.00000 -0.02153 -0.02195 1.02525 D32 3.14159 -0.00369 0.00000 -0.03210 -0.03278 3.10881 D33 -1.04720 -0.00160 0.00000 -0.00689 -0.00708 -1.05428 D34 -1.04720 0.00388 0.00000 0.05110 0.05145 -0.99575 D35 1.04720 0.00301 0.00000 0.04054 0.04062 1.08782 D36 3.14159 0.00509 0.00000 0.06575 0.06632 -3.07527 Item Value Threshold Converged? Maximum Force 0.042871 0.000450 NO RMS Force 0.007531 0.000300 NO Maximum Displacement 0.629968 0.001800 NO RMS Displacement 0.154886 0.001200 NO Predicted change in Energy=-1.349038D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033253 0.028867 -0.056777 2 6 0 0.090173 -0.017184 1.505877 3 6 0 1.455112 -0.029390 2.236490 4 1 0 1.299622 -0.066306 3.316443 5 1 0 2.040349 -0.900615 1.951558 6 1 0 2.035928 0.864397 2.023365 7 1 0 -0.468371 0.856217 1.852125 8 1 0 -0.462839 -0.905610 1.818367 9 6 0 -1.444071 0.014099 -0.481546 10 1 0 -1.539026 0.025121 -1.568227 11 1 0 -1.947412 -0.874677 -0.098752 12 1 0 -1.939563 0.899494 -0.077135 13 6 0 0.700162 1.279385 -0.664739 14 1 0 0.582673 1.278504 -1.748806 15 1 0 0.215222 2.172490 -0.263721 16 1 0 1.762445 1.327960 -0.445042 17 35 0 0.876746 -1.592661 -0.846148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.564368 0.000000 3 C 2.698917 1.548226 0.000000 4 H 3.604353 2.177918 1.091713 0.000000 5 H 2.987604 2.186839 1.087530 1.762855 0.000000 6 H 3.005962 2.197940 1.087026 1.755109 1.766477 7 H 2.140103 1.093019 2.152168 2.474081 3.064315 8 H 2.153025 1.092141 2.149681 2.460678 2.506734 9 C 1.537249 2.510924 3.974277 4.686048 4.347169 10 H 2.180953 3.479396 4.841870 5.650335 5.104684 11 H 2.177427 2.731645 4.212486 4.781240 4.484047 12 H 2.156481 2.732409 4.211830 4.789725 4.816190 13 C 1.542135 2.600914 3.271081 4.245002 3.659714 14 H 2.174033 3.537560 4.284195 5.289544 4.534983 15 H 2.161263 2.818118 3.554808 4.359554 4.205059 16 H 2.197384 2.900343 3.021170 4.038186 3.284427 17 Br 1.990966 2.938171 3.504424 4.453735 3.108063 6 7 8 9 10 6 H 0.000000 7 H 2.510161 0.000000 8 H 3.069004 1.762160 0.000000 9 C 4.371268 2.665929 2.664260 0.000000 10 H 5.136557 3.679107 3.673344 1.090877 0.000000 11 H 4.836813 2.998246 2.424924 1.090782 1.770811 12 H 4.496428 2.426587 3.005336 1.092239 1.774349 13 C 3.030245 2.806981 3.506079 2.496446 2.720925 14 H 4.063583 3.774881 4.311400 2.704138 2.470868 15 H 3.202630 2.583927 3.777507 2.731182 3.064363 16 H 2.526403 3.236674 3.881204 3.465445 3.722720 17 Br 3.951575 3.884203 3.060420 2.846192 2.995759 11 12 13 14 15 11 H 0.000000 12 H 1.774320 0.000000 13 C 3.459765 2.730887 0.000000 14 H 3.709474 3.049559 1.090416 0.000000 15 H 3.740244 2.509668 1.092529 1.771923 0.000000 16 H 4.328345 3.744837 1.085851 1.759008 1.772007 17 Br 3.008318 3.838466 2.883182 3.024046 3.866937 16 17 16 H 0.000000 17 Br 3.078210 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.432780 0.619425 0.002150 2 6 0 -1.616291 -0.182210 -0.633406 3 6 0 -2.108385 -1.496266 0.020888 4 1 0 -2.932889 -1.915519 -0.558989 5 1 0 -1.311487 -2.235557 0.054437 6 1 0 -2.473639 -1.332753 1.031570 7 1 0 -2.460897 0.510478 -0.672321 8 1 0 -1.330274 -0.409374 -1.662660 9 6 0 -0.167260 1.854232 -0.874139 10 1 0 0.666147 2.439650 -0.483333 11 1 0 0.066792 1.558676 -1.897698 12 1 0 -1.061454 2.481344 -0.885789 13 6 0 -0.710220 1.097132 1.441943 14 1 0 0.127485 1.690919 1.808922 15 1 0 -1.606077 1.722477 1.443576 16 1 0 -0.858255 0.269751 2.129401 17 35 0 1.239547 -0.460970 -0.001478 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6265868 1.6876644 1.3459510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 442.9544429170 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 2.01D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997226 0.039490 -0.019336 0.060051 Ang= 8.54 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2771.37476283 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0014 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 -0.009415460 0.020077986 0.010553216 2 6 0.009696484 -0.005194409 -0.004050650 3 6 -0.007786549 0.000016527 -0.009436272 4 1 -0.001485001 -0.000268123 -0.000261509 5 1 0.001930993 -0.001437399 -0.000757567 6 1 0.002312057 0.002315903 -0.001215584 7 1 -0.002700125 0.000683484 -0.000746384 8 1 -0.002202088 0.000899029 0.000353123 9 6 0.004525475 -0.005446374 0.000407919 10 1 -0.000296177 0.000197677 0.000426117 11 1 -0.001158330 0.000554780 -0.000301750 12 1 -0.000842345 0.000686877 0.000160830 13 6 0.000594941 -0.009829276 0.002479580 14 1 -0.000312162 0.000511986 0.000062630 15 1 -0.000209251 0.000616568 0.000726337 16 1 0.002632679 0.000301725 0.001515983 17 35 0.004714858 -0.004686962 0.000083980 ------------------------------------------------------------------- Cartesian Forces: Max 0.020077986 RMS 0.004721150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016020472 RMS 0.003286955 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.16D-03 DEPred=-1.35D-02 R= 5.31D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1330D+00 Trust test= 5.31D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00239 0.02817 Eigenvalues --- 0.04296 0.04784 0.05345 0.05373 0.05467 Eigenvalues --- 0.05563 0.05673 0.05681 0.06558 0.07495 Eigenvalues --- 0.09391 0.12977 0.15276 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16089 0.16678 0.17475 0.18201 0.24288 Eigenvalues --- 0.28473 0.28519 0.28519 0.34018 0.34773 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.37698 RFO step: Lambda=-2.36993459D-03 EMin= 2.36822507D-03 Quartic linear search produced a step of -0.24516. Iteration 1 RMS(Cart)= 0.05317648 RMS(Int)= 0.00112240 Iteration 2 RMS(Cart)= 0.00142574 RMS(Int)= 0.00028553 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00028553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95623 -0.01602 -0.01129 -0.02655 -0.03784 2.91839 R2 2.90498 -0.00229 0.00127 -0.00775 -0.00647 2.89850 R3 2.91421 -0.00753 -0.00099 -0.01837 -0.01936 2.89486 R4 3.76238 0.00578 -0.03751 0.07186 0.03435 3.79673 R5 2.92572 -0.00994 -0.00381 -0.02084 -0.02465 2.90107 R6 2.06551 0.00169 -0.00140 0.00558 0.00418 2.06969 R7 2.06385 0.00048 -0.00099 0.00242 0.00143 2.06528 R8 2.06304 -0.00004 -0.00079 0.00102 0.00023 2.06327 R9 2.05513 0.00239 0.00114 0.00354 0.00469 2.05982 R10 2.05418 0.00338 0.00138 0.00534 0.00672 2.06090 R11 2.06146 -0.00040 -0.00041 -0.00029 -0.00069 2.06076 R12 2.06128 -0.00002 -0.00036 0.00046 0.00009 2.06137 R13 2.06403 0.00100 -0.00104 0.00359 0.00256 2.06659 R14 2.06059 -0.00003 -0.00019 0.00021 0.00001 2.06060 R15 2.06458 0.00086 -0.00117 0.00349 0.00232 2.06690 R16 2.05196 0.00290 0.00192 0.00354 0.00546 2.05743 A1 1.88673 0.00221 0.00586 0.01729 0.02315 1.90987 A2 1.98443 -0.00350 -0.01809 0.00229 -0.01699 1.96744 A3 1.93548 -0.00186 -0.00609 -0.02986 -0.03623 1.89925 A4 1.89068 0.00413 0.00489 0.03443 0.03933 1.93001 A5 1.86478 -0.00033 0.01124 -0.00097 0.01082 1.87560 A6 1.89749 -0.00031 0.00322 -0.02134 -0.01854 1.87895 A7 2.09867 -0.01335 -0.04610 0.01061 -0.03528 2.06339 A8 1.84868 0.00249 0.01519 -0.02231 -0.00664 1.84204 A9 1.86642 0.00403 0.01084 -0.00186 0.00994 1.87636 A10 1.88318 0.00525 0.00673 0.00642 0.01256 1.89573 A11 1.88071 0.00477 0.00734 0.00953 0.01714 1.89785 A12 1.87615 -0.00268 0.00845 -0.00433 0.00485 1.88100 A13 1.91933 -0.00224 -0.00213 -0.00679 -0.00890 1.91043 A14 1.93596 0.00096 -0.00621 0.01124 0.00516 1.94112 A15 1.95202 0.00049 -0.01015 0.01458 0.00457 1.95659 A16 1.88466 0.00062 0.00637 -0.00468 0.00170 1.88636 A17 1.87324 0.00103 0.00917 -0.00502 0.00417 1.87741 A18 1.89630 -0.00084 0.00351 -0.01052 -0.00678 1.88952 A19 1.93779 0.00008 -0.00666 0.00833 0.00171 1.93949 A20 1.93298 0.00178 -0.00548 0.01588 0.01044 1.94342 A21 1.90272 0.00022 0.00194 -0.00198 -0.00006 1.90266 A22 1.89405 -0.00072 0.00407 -0.00748 -0.00333 1.89071 A23 1.89775 -0.00044 0.00316 -0.00766 -0.00452 1.89323 A24 1.89782 -0.00097 0.00314 -0.00782 -0.00470 1.89312 A25 1.92270 0.00075 -0.00296 0.00972 0.00681 1.92951 A26 1.90310 -0.00043 0.00185 -0.00617 -0.00431 1.89879 A27 1.96014 -0.00053 -0.01214 0.01180 -0.00028 1.95986 A28 1.89416 -0.00010 0.00404 -0.00387 0.00016 1.89432 A29 1.88241 0.00039 0.00692 -0.00355 0.00346 1.88587 A30 1.90012 -0.00007 0.00258 -0.00855 -0.00595 1.89416 D1 3.12989 -0.00140 0.00287 -0.02004 -0.01734 3.11256 D2 -1.01649 -0.00156 -0.00753 -0.02326 -0.03023 -1.04672 D3 0.98079 -0.00164 0.01628 -0.03939 -0.02333 0.95746 D4 -1.05336 0.00314 0.00151 0.03701 0.03812 -1.01524 D5 1.08344 0.00298 -0.00889 0.03379 0.02523 1.10867 D6 3.08072 0.00290 0.01492 0.01766 0.03214 3.11286 D7 1.09110 -0.00128 -0.01076 -0.01241 -0.02328 1.06781 D8 -3.05529 -0.00144 -0.02116 -0.01564 -0.03618 -3.09146 D9 -1.05800 -0.00152 0.00265 -0.03176 -0.02927 -1.08728 D10 -3.12199 0.00007 -0.00481 0.02011 0.01570 -3.10629 D11 -1.01651 0.00040 -0.00752 0.02688 0.01970 -0.99680 D12 1.07091 0.00043 -0.00581 0.02571 0.02027 1.09119 D13 1.00354 0.00044 0.01070 -0.01441 -0.00397 0.99957 D14 3.10903 0.00078 0.00798 -0.00764 0.00003 3.10905 D15 -1.08674 0.00080 0.00969 -0.00881 0.00060 -1.08614 D16 -1.03795 -0.00113 -0.00227 -0.00644 -0.00876 -1.04671 D17 1.06754 -0.00080 -0.00499 0.00034 -0.00476 1.06277 D18 -3.12823 -0.00077 -0.00328 -0.00083 -0.00419 -3.13242 D19 -3.09076 -0.00265 -0.01246 -0.06889 -0.08119 3.11123 D20 -1.01382 -0.00258 -0.00818 -0.07157 -0.07957 -1.09339 D21 1.09377 -0.00331 -0.01142 -0.07893 -0.09015 1.00362 D22 -0.99306 0.00081 -0.01327 -0.02144 -0.03471 -1.02777 D23 1.08387 0.00088 -0.00899 -0.02413 -0.03309 1.05079 D24 -3.09172 0.00015 -0.01223 -0.03148 -0.04366 -3.13538 D25 1.02726 0.00248 0.00489 -0.01547 -0.01082 1.01645 D26 3.10420 0.00254 0.00917 -0.01816 -0.00920 3.09500 D27 -1.07139 0.00181 0.00593 -0.02552 -0.01977 -1.09116 D28 -3.13796 -0.00045 -0.00089 -0.03364 -0.03455 3.11068 D29 -1.05439 -0.00051 0.00176 -0.03672 -0.03492 -1.08931 D30 1.06570 -0.00057 -0.00454 -0.03218 -0.03678 1.02891 D31 1.02525 0.00132 0.00538 -0.01650 -0.01091 1.01434 D32 3.10881 0.00127 0.00804 -0.01958 -0.01128 3.09754 D33 -1.05428 0.00121 0.00174 -0.01504 -0.01314 -1.06742 D34 -0.99575 -0.00068 -0.01261 -0.01962 -0.03243 -1.02818 D35 1.08782 -0.00074 -0.00996 -0.02270 -0.03280 1.05502 D36 -3.07527 -0.00080 -0.01626 -0.01816 -0.03467 -3.10994 Item Value Threshold Converged? Maximum Force 0.016020 0.000450 NO RMS Force 0.003287 0.000300 NO Maximum Displacement 0.241187 0.001800 NO RMS Displacement 0.053647 0.001200 NO Predicted change in Energy=-1.556381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005081 0.044664 -0.035550 2 6 0 0.072697 -0.012667 1.506249 3 6 0 1.455792 -0.024988 2.172335 4 1 0 1.336775 -0.035034 3.257616 5 1 0 2.023638 -0.910274 1.886082 6 1 0 2.043660 0.856451 1.913797 7 1 0 -0.476477 0.867626 1.856997 8 1 0 -0.479276 -0.899804 1.826784 9 6 0 -1.461303 0.006000 -0.483697 10 1 0 -1.540084 0.009299 -1.571352 11 1 0 -1.968796 -0.882520 -0.105679 12 1 0 -1.975684 0.889907 -0.096316 13 6 0 0.712616 1.274254 -0.613647 14 1 0 0.670014 1.263456 -1.703185 15 1 0 0.204937 2.174106 -0.254719 16 1 0 1.759006 1.325936 -0.317411 17 35 0 0.907807 -1.586319 -0.784970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544345 0.000000 3 C 2.642758 1.535179 0.000000 4 H 3.553126 2.160019 1.091834 0.000000 5 H 2.946040 2.180858 1.090009 1.766050 0.000000 6 H 2.935091 2.192296 1.090581 1.760761 1.767056 7 H 2.119174 1.095232 2.151712 2.462603 3.067956 8 H 2.143574 1.092899 2.151557 2.468432 2.503639 9 C 1.533823 2.512646 3.945239 4.672082 4.312798 10 H 2.178870 3.474647 4.794960 5.621141 5.049711 11 H 2.181921 2.742745 4.201489 4.791325 4.461773 12 H 2.154427 2.752947 4.214123 4.803828 4.813016 13 C 1.531892 2.561176 3.162600 4.134065 3.569256 14 H 2.169930 3.505102 4.158989 5.171092 4.409109 15 H 2.150000 2.810777 3.505887 4.300913 4.171822 16 H 2.190287 2.821566 2.848819 3.848550 3.150563 17 Br 2.009141 2.902322 3.388760 4.351207 2.972648 6 7 8 9 10 6 H 0.000000 7 H 2.520803 0.000000 8 H 3.075258 1.767690 0.000000 9 C 4.330821 2.681628 2.668929 0.000000 10 H 5.070222 3.690740 3.674113 1.090509 0.000000 11 H 4.816857 3.023594 2.439955 1.090832 1.768426 12 H 4.494085 2.462427 3.023344 1.093592 1.772273 13 C 2.886904 2.771889 3.478913 2.520174 2.755352 14 H 3.890387 3.761119 4.296654 2.758778 2.544567 15 H 3.133620 2.574987 3.774880 2.743988 3.076525 16 H 2.297767 3.152060 3.815940 3.484290 3.766948 17 Br 3.813218 3.862393 3.035879 2.870353 3.025981 11 12 13 14 15 11 H 0.000000 12 H 1.772465 0.000000 13 C 3.478458 2.764472 0.000000 14 H 3.757732 3.117897 1.090423 0.000000 15 H 3.753703 2.535619 1.093755 1.773029 0.000000 16 H 4.338043 3.766552 1.088743 1.763570 1.771568 17 Br 3.038357 3.862701 2.872338 3.003478 3.862122 16 17 16 H 0.000000 17 Br 3.069915 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.480850 0.625301 0.004005 2 6 0 -1.577487 -0.232472 -0.664287 3 6 0 -1.934972 -1.581258 -0.024165 4 1 0 -2.742425 -2.049922 -0.590271 5 1 0 -1.081100 -2.258754 -0.028738 6 1 0 -2.276754 -1.469147 1.005389 7 1 0 -2.474047 0.396427 -0.678403 8 1 0 -1.274490 -0.404757 -1.700115 9 6 0 -0.258354 1.900457 -0.818848 10 1 0 0.537150 2.510956 -0.390273 11 1 0 0.007116 1.666046 -1.850589 12 1 0 -1.181232 2.487160 -0.823344 13 6 0 -0.807058 0.973776 1.459630 14 1 0 0.002559 1.552407 1.905421 15 1 0 -1.718884 1.577425 1.481581 16 1 0 -0.964446 0.086949 2.071290 17 35 0 1.243397 -0.405989 -0.003999 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6315068 1.7377319 1.3785799 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.4318035141 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.93D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999433 -0.018169 0.005283 -0.027861 Ang= -3.86 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2771.37697574 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0014 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 -0.004577978 0.010863304 0.006809550 2 6 0.005058207 -0.002968521 -0.002974335 3 6 -0.003293384 0.000138494 -0.002991616 4 1 0.000191024 -0.000067855 0.000139695 5 1 0.000419125 -0.000168198 -0.000170115 6 1 0.000487828 0.000560096 0.000064841 7 1 -0.002008452 -0.000357797 0.000760465 8 1 -0.001529376 0.001454709 0.001137417 9 6 0.004663306 -0.002906151 -0.001182708 10 1 -0.000213842 0.000315007 -0.000019540 11 1 0.000130614 0.000286625 0.000136198 12 1 -0.000205876 0.000414554 0.000157005 13 6 -0.000554215 -0.004902451 -0.000517476 14 1 -0.000363179 0.000894790 0.000068858 15 1 -0.000039126 0.000731512 0.000180813 16 1 0.000218556 -0.000361868 0.000228702 17 35 0.001616769 -0.003926250 -0.001827754 ------------------------------------------------------------------- Cartesian Forces: Max 0.010863304 RMS 0.002580268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004595448 RMS 0.001194599 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.21D-03 DEPred=-1.56D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 8.4853D-01 6.8656D-01 Trust test= 1.42D+00 RLast= 2.29D-01 DXMaxT set to 6.87D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.00242 0.02981 Eigenvalues --- 0.03780 0.04766 0.05316 0.05345 0.05401 Eigenvalues --- 0.05590 0.05653 0.05681 0.06817 0.07404 Eigenvalues --- 0.09205 0.12756 0.14406 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16031 Eigenvalues --- 0.16232 0.16336 0.17934 0.18435 0.22923 Eigenvalues --- 0.26976 0.28519 0.28522 0.30795 0.34695 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35263 RFO step: Lambda=-1.02912051D-03 EMin= 2.34892918D-03 Quartic linear search produced a step of 0.24811. Iteration 1 RMS(Cart)= 0.04691905 RMS(Int)= 0.00142558 Iteration 2 RMS(Cart)= 0.00160899 RMS(Int)= 0.00011624 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00011623 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91839 -0.00400 -0.00939 -0.00979 -0.01918 2.89921 R2 2.89850 -0.00387 -0.00161 -0.01694 -0.01855 2.87996 R3 2.89486 -0.00325 -0.00480 -0.01127 -0.01608 2.87878 R4 3.79673 0.00460 0.00852 0.03128 0.03980 3.83653 R5 2.90107 -0.00326 -0.00612 -0.00994 -0.01606 2.88501 R6 2.06969 0.00096 0.00104 0.00311 0.00414 2.07383 R7 2.06528 -0.00007 0.00036 -0.00039 -0.00004 2.06524 R8 2.06327 0.00012 0.00006 0.00054 0.00059 2.06386 R9 2.05982 0.00040 0.00116 0.00046 0.00162 2.06144 R10 2.06090 0.00070 0.00167 0.00119 0.00285 2.06375 R11 2.06076 0.00004 -0.00017 0.00033 0.00016 2.06092 R12 2.06137 -0.00025 0.00002 -0.00090 -0.00088 2.06050 R13 2.06659 0.00049 0.00063 0.00154 0.00218 2.06877 R14 2.06060 -0.00006 0.00000 -0.00021 -0.00021 2.06039 R15 2.06690 0.00068 0.00058 0.00234 0.00292 2.06982 R16 2.05743 0.00025 0.00136 -0.00036 0.00099 2.05842 A1 1.90987 0.00124 0.00574 0.01418 0.01968 1.92956 A2 1.96744 -0.00009 -0.00421 0.01273 0.00777 1.97522 A3 1.89925 -0.00032 -0.00899 -0.00323 -0.01222 1.88703 A4 1.93001 0.00022 0.00976 0.00273 0.01213 1.94214 A5 1.87560 -0.00112 0.00269 -0.02116 -0.01820 1.85740 A6 1.87895 -0.00003 -0.00460 -0.00751 -0.01230 1.86665 A7 2.06339 -0.00389 -0.00875 -0.00818 -0.01690 2.04648 A8 1.84204 0.00108 -0.00165 0.00359 0.00194 1.84398 A9 1.87636 0.00157 0.00247 0.01106 0.01363 1.88998 A10 1.89573 0.00144 0.00312 0.00415 0.00714 1.90287 A11 1.89785 0.00149 0.00425 0.00902 0.01332 1.91117 A12 1.88100 -0.00169 0.00120 -0.02212 -0.02096 1.86004 A13 1.91043 0.00022 -0.00221 0.00441 0.00220 1.91263 A14 1.94112 0.00016 0.00128 0.00062 0.00190 1.94302 A15 1.95659 0.00020 0.00113 0.00119 0.00232 1.95891 A16 1.88636 -0.00015 0.00042 -0.00123 -0.00081 1.88555 A17 1.87741 -0.00023 0.00104 -0.00322 -0.00219 1.87523 A18 1.88952 -0.00022 -0.00168 -0.00203 -0.00372 1.88580 A19 1.93949 0.00036 0.00042 0.00396 0.00437 1.94387 A20 1.94342 -0.00014 0.00259 -0.00229 0.00029 1.94371 A21 1.90266 -0.00013 -0.00002 -0.00235 -0.00236 1.90030 A22 1.89071 0.00008 -0.00083 0.00294 0.00210 1.89281 A23 1.89323 -0.00019 -0.00112 -0.00172 -0.00284 1.89039 A24 1.89312 0.00001 -0.00117 -0.00061 -0.00178 1.89134 A25 1.92951 0.00094 0.00169 0.00801 0.00970 1.93921 A26 1.89879 0.00031 -0.00107 0.00210 0.00102 1.89980 A27 1.95986 -0.00076 -0.00007 -0.00535 -0.00542 1.95444 A28 1.89432 -0.00064 0.00004 -0.00530 -0.00527 1.88905 A29 1.88587 0.00009 0.00086 0.00153 0.00239 1.88826 A30 1.89416 0.00004 -0.00148 -0.00125 -0.00274 1.89142 D1 3.11256 -0.00045 -0.00430 0.03013 0.02573 3.13829 D2 -1.04672 -0.00025 -0.00750 0.03307 0.02556 -1.02117 D3 0.95746 -0.00095 -0.00579 0.01452 0.00868 0.96614 D4 -1.01524 0.00068 0.00946 0.05299 0.06238 -0.95286 D5 1.10867 0.00088 0.00626 0.05593 0.06220 1.17087 D6 3.11286 0.00018 0.00797 0.03738 0.04532 -3.12500 D7 1.06781 0.00038 -0.00578 0.04939 0.04366 1.11147 D8 -3.09146 0.00058 -0.00898 0.05233 0.04348 -3.04798 D9 -1.08728 -0.00012 -0.00726 0.03378 0.02660 -1.06067 D10 -3.10629 0.00029 0.00390 0.00009 0.00416 -3.10213 D11 -0.99680 0.00054 0.00489 0.00498 0.01005 -0.98675 D12 1.09119 0.00038 0.00503 0.00128 0.00650 1.09769 D13 0.99957 -0.00063 -0.00099 -0.02793 -0.02907 0.97050 D14 3.10905 -0.00037 0.00001 -0.02304 -0.02318 3.08587 D15 -1.08614 -0.00053 0.00015 -0.02673 -0.02673 -1.11287 D16 -1.04671 -0.00006 -0.00217 -0.00804 -0.01025 -1.05696 D17 1.06277 0.00020 -0.00118 -0.00315 -0.00436 1.05841 D18 -3.13242 0.00004 -0.00104 -0.00684 -0.00791 -3.14033 D19 3.11123 -0.00043 -0.02014 0.08388 0.06377 -3.10818 D20 -1.09339 -0.00045 -0.01974 0.08348 0.06377 -1.02962 D21 1.00362 -0.00068 -0.02237 0.07995 0.05762 1.06125 D22 -1.02777 0.00128 -0.00861 0.11346 0.10486 -0.92291 D23 1.05079 0.00126 -0.00821 0.11306 0.10487 1.15565 D24 -3.13538 0.00103 -0.01083 0.10953 0.09871 -3.03667 D25 1.01645 0.00004 -0.00268 0.08515 0.08242 1.09887 D26 3.09500 0.00002 -0.00228 0.08475 0.08242 -3.10576 D27 -1.09116 -0.00020 -0.00491 0.08122 0.07627 -1.01489 D28 3.11068 -0.00014 -0.00857 0.03637 0.02780 3.13848 D29 -1.08931 -0.00008 -0.00866 0.03807 0.02941 -1.05990 D30 1.02891 -0.00012 -0.00913 0.03673 0.02760 1.05652 D31 1.01434 -0.00003 -0.00271 0.03394 0.03127 1.04561 D32 3.09754 0.00002 -0.00280 0.03564 0.03288 3.13041 D33 -1.06742 -0.00001 -0.00326 0.03429 0.03107 -1.03636 D34 -1.02818 0.00036 -0.00805 0.05302 0.04493 -0.98324 D35 1.05502 0.00041 -0.00814 0.05472 0.04654 1.10156 D36 -3.10994 0.00038 -0.00860 0.05337 0.04473 -3.06521 Item Value Threshold Converged? Maximum Force 0.004595 0.000450 NO RMS Force 0.001195 0.000300 NO Maximum Displacement 0.170080 0.001800 NO RMS Displacement 0.047087 0.001200 NO Predicted change in Energy=-5.983203D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.008980 0.049953 -0.018468 2 6 0 0.059850 -0.020379 1.512570 3 6 0 1.445898 0.005880 2.152049 4 1 0 1.348849 -0.046808 3.238600 5 1 0 2.049652 -0.841928 1.825407 6 1 0 1.992584 0.921405 1.916231 7 1 0 -0.517607 0.839690 1.874738 8 1 0 -0.475754 -0.915272 1.839188 9 6 0 -1.457131 0.008472 -0.491474 10 1 0 -1.520103 0.017714 -1.580209 11 1 0 -1.969843 -0.880781 -0.123701 12 1 0 -1.980053 0.891016 -0.109201 13 6 0 0.727321 1.251543 -0.597039 14 1 0 0.628748 1.287210 -1.682299 15 1 0 0.291032 2.166918 -0.183005 16 1 0 1.788632 1.235933 -0.352338 17 35 0 0.887309 -1.610475 -0.767718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534197 0.000000 3 C 2.613380 1.526681 0.000000 4 H 3.530092 2.154390 1.092148 0.000000 5 H 2.904013 2.175344 1.090868 1.766481 0.000000 6 H 2.916975 2.187547 1.092090 1.760821 1.766593 7 H 2.113437 1.097425 2.151161 2.475814 3.069380 8 H 2.144859 1.092879 2.153869 2.457998 2.526508 9 C 1.524007 2.513614 3.926296 4.667979 4.288198 10 H 2.173378 3.473181 4.767290 5.608562 5.008029 11 H 2.173091 2.745419 4.199107 4.797321 4.467311 12 H 2.144936 2.760794 4.199269 4.813405 4.794197 13 C 1.523385 2.552205 3.102502 4.096845 3.464019 14 H 2.169294 3.498660 4.124533 5.149116 4.342373 15 H 2.144439 2.777172 3.384712 4.210337 4.022389 16 H 2.179318 2.836352 2.811130 3.838447 3.021294 17 Br 2.030205 2.900484 3.383736 4.325350 2.943808 6 7 8 9 10 6 H 0.000000 7 H 2.511863 0.000000 8 H 3.077663 1.755821 0.000000 9 C 4.304767 2.678169 2.692283 0.000000 10 H 5.037928 3.690163 3.695052 1.090594 0.000000 11 H 4.807289 3.010443 2.467068 1.090368 1.769457 12 H 4.459276 2.465237 3.053164 1.094744 1.771462 13 C 2.833091 2.798062 3.475295 2.515591 2.745883 14 H 3.865654 3.763897 4.297875 2.721053 2.497920 15 H 2.975461 2.578709 3.765252 2.794659 3.138705 16 H 2.299333 3.230421 3.815484 3.472895 3.733558 17 Br 3.851705 3.867774 3.022781 2.862463 3.017743 11 12 13 14 15 11 H 0.000000 12 H 1.771886 0.000000 13 C 3.470670 2.774498 0.000000 14 H 3.725868 3.072044 1.090312 0.000000 15 H 3.795200 2.605993 1.095300 1.770826 0.000000 16 H 4.319594 3.792238 1.089268 1.765434 1.771500 17 Br 3.018365 3.861718 2.871564 3.049572 3.868609 16 17 16 H 0.000000 17 Br 3.014459 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.504531 0.625599 0.001308 2 6 0 -1.562982 -0.240792 -0.693536 3 6 0 -1.924605 -1.568045 -0.031433 4 1 0 -2.686603 -2.077687 -0.625075 5 1 0 -1.056800 -2.225153 0.040093 6 1 0 -2.329559 -1.431744 0.973602 7 1 0 -2.462662 0.384476 -0.756451 8 1 0 -1.237095 -0.422354 -1.720774 9 6 0 -0.258903 1.906004 -0.787886 10 1 0 0.520336 2.513881 -0.326728 11 1 0 0.035236 1.689205 -1.815205 12 1 0 -1.183751 2.491346 -0.810108 13 6 0 -0.838883 0.928608 1.456333 14 1 0 -0.083283 1.572650 1.906953 15 1 0 -1.801626 1.449317 1.497187 16 1 0 -0.913464 0.021632 2.054945 17 35 0 1.249677 -0.396395 -0.002490 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6647907 1.7336494 1.3829151 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 445.9114247268 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.88D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999968 -0.005245 0.004422 -0.004090 Ang= -0.92 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2771.37761965 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0014 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 -0.001480472 0.003227541 0.001598406 2 6 0.000754402 -0.000628204 -0.001220630 3 6 0.000349960 0.000218503 0.000581494 4 1 0.000509179 -0.000070034 0.000059104 5 1 -0.000070788 -0.000019540 0.000101131 6 1 -0.000339467 -0.000115919 0.000258474 7 1 -0.000513626 -0.000100310 0.000312450 8 1 -0.000375698 0.000324900 0.000114081 9 6 0.000426433 -0.001035851 -0.000578778 10 1 -0.000025684 0.000038113 0.000240884 11 1 -0.000243742 0.000195986 0.000158948 12 1 -0.000372126 0.000247334 -0.000051367 13 6 0.000951071 -0.000629658 -0.000215446 14 1 -0.000132877 -0.000100670 0.000074627 15 1 -0.000011989 0.000315028 -0.000041004 16 1 -0.000313401 0.000394345 -0.000123451 17 35 0.000888825 -0.002261565 -0.001268923 ------------------------------------------------------------------- Cartesian Forces: Max 0.003227541 RMS 0.000773035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002710144 RMS 0.000398741 Search for a local minimum. Step number 4 out of a maximum of 92 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 4 DE= -6.44D-04 DEPred=-5.98D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 1.1547D+00 9.3830D-01 Trust test= 1.08D+00 RLast= 3.13D-01 DXMaxT set to 9.38D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.00235 0.00237 0.00262 0.03014 Eigenvalues --- 0.03211 0.04720 0.05307 0.05328 0.05366 Eigenvalues --- 0.05565 0.05665 0.05668 0.06931 0.07531 Eigenvalues --- 0.09112 0.12190 0.12752 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16028 0.16160 Eigenvalues --- 0.16224 0.16510 0.18318 0.18785 0.24090 Eigenvalues --- 0.28480 0.28532 0.29323 0.31968 0.34650 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34815 0.34849 0.35786 RFO step: Lambda=-1.57556308D-04 EMin= 2.24344436D-03 Quartic linear search produced a step of 0.13960. Iteration 1 RMS(Cart)= 0.02363071 RMS(Int)= 0.00037809 Iteration 2 RMS(Cart)= 0.00041541 RMS(Int)= 0.00002495 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00002495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89921 0.00024 -0.00268 -0.00114 -0.00381 2.89540 R2 2.87996 0.00029 -0.00259 0.00009 -0.00250 2.87746 R3 2.87878 0.00034 -0.00224 -0.00015 -0.00240 2.87639 R4 3.83653 0.00271 0.00556 0.02197 0.02753 3.86406 R5 2.88501 0.00083 -0.00224 0.00171 -0.00053 2.88448 R6 2.07383 0.00029 0.00058 0.00142 0.00200 2.07583 R7 2.06524 -0.00005 -0.00001 -0.00004 -0.00005 2.06519 R8 2.06386 0.00002 0.00008 0.00013 0.00021 2.06407 R9 2.06144 -0.00005 0.00023 0.00006 0.00028 2.06173 R10 2.06375 -0.00032 0.00040 -0.00071 -0.00031 2.06344 R11 2.06092 -0.00024 0.00002 -0.00081 -0.00078 2.06014 R12 2.06050 0.00001 -0.00012 0.00001 -0.00011 2.06039 R13 2.06877 0.00036 0.00030 0.00146 0.00177 2.07053 R14 2.06039 -0.00007 -0.00003 -0.00022 -0.00025 2.06014 R15 2.06982 0.00025 0.00041 0.00113 0.00154 2.07135 R16 2.05842 -0.00034 0.00014 -0.00092 -0.00078 2.05764 A1 1.92956 -0.00016 0.00275 0.00217 0.00481 1.93437 A2 1.97522 0.00043 0.00109 0.00553 0.00650 1.98171 A3 1.88703 0.00004 -0.00171 -0.00304 -0.00471 1.88233 A4 1.94214 0.00005 0.00169 0.00396 0.00554 1.94768 A5 1.85740 -0.00028 -0.00254 -0.00623 -0.00873 1.84868 A6 1.86665 -0.00012 -0.00172 -0.00364 -0.00531 1.86134 A7 2.04648 0.00078 -0.00236 0.00449 0.00213 2.04861 A8 1.84398 -0.00009 0.00027 0.00032 0.00058 1.84457 A9 1.88998 -0.00036 0.00190 -0.00208 -0.00018 1.88981 A10 1.90287 -0.00020 0.00100 0.00054 0.00153 1.90440 A11 1.91117 -0.00003 0.00186 0.00137 0.00324 1.91441 A12 1.86004 -0.00017 -0.00293 -0.00570 -0.00863 1.85141 A13 1.91263 0.00073 0.00031 0.00522 0.00552 1.91815 A14 1.94302 -0.00008 0.00026 -0.00017 0.00009 1.94311 A15 1.95891 -0.00023 0.00032 -0.00130 -0.00097 1.95794 A16 1.88555 -0.00033 -0.00011 -0.00217 -0.00229 1.88326 A17 1.87523 -0.00029 -0.00031 -0.00210 -0.00240 1.87283 A18 1.88580 0.00017 -0.00052 0.00034 -0.00018 1.88562 A19 1.94387 -0.00003 0.00061 0.00034 0.00095 1.94482 A20 1.94371 0.00022 0.00004 0.00251 0.00254 1.94625 A21 1.90030 0.00029 -0.00033 0.00158 0.00125 1.90155 A22 1.89281 -0.00003 0.00029 0.00033 0.00061 1.89342 A23 1.89039 -0.00019 -0.00040 -0.00222 -0.00261 1.88778 A24 1.89134 -0.00029 -0.00025 -0.00278 -0.00302 1.88832 A25 1.93921 -0.00037 0.00135 -0.00218 -0.00082 1.93839 A26 1.89980 0.00020 0.00014 0.00096 0.00110 1.90091 A27 1.95444 0.00056 -0.00076 0.00460 0.00384 1.95828 A28 1.88905 -0.00004 -0.00074 -0.00160 -0.00234 1.88671 A29 1.88826 -0.00004 0.00033 0.00026 0.00059 1.88886 A30 1.89142 -0.00032 -0.00038 -0.00226 -0.00265 1.88878 D1 3.13829 -0.00015 0.00359 0.01436 0.01793 -3.12696 D2 -1.02117 0.00001 0.00357 0.01821 0.02176 -0.99940 D3 0.96614 -0.00039 0.00121 0.01089 0.01208 0.97822 D4 -0.95286 0.00012 0.00871 0.02561 0.03434 -0.91852 D5 1.17087 0.00029 0.00868 0.02946 0.03816 1.20904 D6 -3.12500 -0.00011 0.00633 0.02214 0.02848 -3.09652 D7 1.11147 0.00025 0.00609 0.02241 0.02850 1.13997 D8 -3.04798 0.00042 0.00607 0.02626 0.03233 -3.01566 D9 -1.06067 0.00002 0.00371 0.01893 0.02265 -1.03803 D10 -3.10213 0.00024 0.00058 0.03678 0.03739 -3.06475 D11 -0.98675 0.00034 0.00140 0.03918 0.04061 -0.94615 D12 1.09769 0.00030 0.00091 0.03830 0.03923 1.13692 D13 0.97050 -0.00024 -0.00406 0.02486 0.02078 0.99127 D14 3.08587 -0.00014 -0.00324 0.02725 0.02400 3.10987 D15 -1.11287 -0.00018 -0.00373 0.02638 0.02262 -1.09025 D16 -1.05696 0.00004 -0.00143 0.03074 0.02930 -1.02766 D17 1.05841 0.00015 -0.00061 0.03313 0.03252 1.09094 D18 -3.14033 0.00011 -0.00110 0.03225 0.03115 -3.10918 D19 -3.10818 0.00006 0.00890 -0.02963 -0.02075 -3.12893 D20 -1.02962 -0.00009 0.00890 -0.03232 -0.02343 -1.05305 D21 1.06125 -0.00001 0.00804 -0.03163 -0.02360 1.03765 D22 -0.92291 0.00022 0.01464 -0.01925 -0.00460 -0.92751 D23 1.15565 0.00007 0.01464 -0.02194 -0.00728 1.14837 D24 -3.03667 0.00015 0.01378 -0.02125 -0.00745 -3.04412 D25 1.09887 -0.00016 0.01151 -0.02672 -0.01521 1.08365 D26 -3.10576 -0.00031 0.01151 -0.02940 -0.01790 -3.12365 D27 -1.01489 -0.00023 0.01065 -0.02871 -0.01806 -1.03295 D28 3.13848 0.00010 0.00388 0.01910 0.02298 -3.12172 D29 -1.05990 0.00012 0.00411 0.01967 0.02378 -1.03612 D30 1.05652 0.00012 0.00385 0.01907 0.02292 1.07944 D31 1.04561 -0.00015 0.00437 0.01514 0.01950 1.06511 D32 3.13041 -0.00014 0.00459 0.01571 0.02030 -3.13247 D33 -1.03636 -0.00013 0.00434 0.01511 0.01944 -1.01691 D34 -0.98324 0.00018 0.00627 0.02090 0.02718 -0.95607 D35 1.10156 0.00020 0.00650 0.02148 0.02798 1.12954 D36 -3.06521 0.00020 0.00624 0.02088 0.02712 -3.03809 Item Value Threshold Converged? Maximum Force 0.002710 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.072146 0.001800 NO RMS Displacement 0.023644 0.001200 NO Predicted change in Energy=-9.061047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014055 0.054030 -0.015140 2 6 0 0.060312 -0.030103 1.512918 3 6 0 1.445819 0.015693 2.151801 4 1 0 1.358016 -0.072933 3.236912 5 1 0 2.073269 -0.803750 1.798048 6 1 0 1.965068 0.953391 1.943460 7 1 0 -0.535974 0.813567 1.886182 8 1 0 -0.462621 -0.935044 1.832216 9 6 0 -1.460370 0.015973 -0.489798 10 1 0 -1.522071 -0.002616 -1.578070 11 1 0 -1.986698 -0.855153 -0.098778 12 1 0 -1.975466 0.915127 -0.133832 13 6 0 0.734869 1.245231 -0.595653 14 1 0 0.645013 1.273038 -1.681769 15 1 0 0.300366 2.168026 -0.194259 16 1 0 1.793612 1.228989 -0.341874 17 35 0 0.871314 -1.623375 -0.779032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532179 0.000000 3 C 2.613109 1.526400 0.000000 4 H 3.531932 2.158246 1.092260 0.000000 5 H 2.894885 2.175275 1.091018 1.765223 0.000000 6 H 2.926072 2.186487 1.091927 1.759225 1.766465 7 H 2.112894 1.098482 2.152826 2.489488 3.071096 8 H 2.142943 1.092853 2.155964 2.455836 2.539517 9 C 1.522687 2.515048 3.927337 4.673283 4.288681 10 H 2.172572 3.472593 4.766617 5.611052 4.996645 11 H 2.173690 2.732859 4.195908 4.788090 4.481509 12 H 2.145392 2.783817 4.211684 4.842549 4.804055 13 C 1.522118 2.554913 3.092849 4.100540 3.423367 14 H 2.167488 3.499440 4.113206 5.149120 4.296753 15 H 2.144743 2.793538 3.383578 4.232429 3.992985 16 H 2.180584 2.833707 2.794899 3.833074 2.964709 17 Br 2.044773 2.906763 3.406813 4.332269 2.959361 6 7 8 9 10 6 H 0.000000 7 H 2.505602 0.000000 8 H 3.077700 1.750981 0.000000 9 C 4.305011 2.671319 2.700311 0.000000 10 H 5.047302 3.693181 3.690787 1.090179 0.000000 11 H 4.801877 2.971412 2.461286 1.090311 1.769465 12 H 4.454707 2.482520 3.094701 1.095679 1.770210 13 C 2.836486 2.821503 3.475936 2.518205 2.759718 14 H 3.871305 3.786306 4.295412 2.726471 2.516803 15 H 2.969244 2.619591 3.783886 2.796224 3.154029 16 H 2.308268 3.250197 3.807925 3.475873 3.746837 17 Br 3.904866 3.875888 3.011942 2.864938 2.998935 11 12 13 14 15 11 H 0.000000 12 H 1.770662 0.000000 13 C 3.473532 2.769145 0.000000 14 H 3.736437 3.064493 1.090181 0.000000 15 H 3.792017 2.598618 1.096113 1.769879 0.000000 16 H 4.323597 3.787841 1.088855 1.765373 1.770132 17 Br 3.036634 3.868389 2.877697 3.042261 3.878487 16 17 16 H 0.000000 17 Br 3.029475 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.512246 0.627878 0.001661 2 6 0 -1.560443 -0.239663 -0.702775 3 6 0 -1.948310 -1.554986 -0.032417 4 1 0 -2.683930 -2.081512 -0.644516 5 1 0 -1.083350 -2.208773 0.088940 6 1 0 -2.395691 -1.400002 0.951522 7 1 0 -2.453684 0.392538 -0.798186 8 1 0 -1.216385 -0.433233 -1.721834 9 6 0 -0.253838 1.907907 -0.781489 10 1 0 0.545531 2.496250 -0.330544 11 1 0 0.014733 1.695915 -1.816722 12 1 0 -1.166002 2.514924 -0.782153 13 6 0 -0.843895 0.919650 1.458274 14 1 0 -0.079926 1.548686 1.915613 15 1 0 -1.798936 1.455559 1.504757 16 1 0 -0.934850 0.009965 2.049718 17 35 0 1.256140 -0.398715 -0.002175 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6705207 1.7169063 1.3749390 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.9855063026 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.87D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999997 -0.001113 0.001236 0.001706 Ang= -0.27 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2771.37770696 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0014 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 0.000154693 0.000384275 0.000305264 2 6 -0.000692667 -0.000088586 -0.000026197 3 6 0.000809823 0.000147705 0.000415132 4 1 -0.000017614 -0.000066563 -0.000107350 5 1 -0.000126782 -0.000096127 -0.000009700 6 1 -0.000237312 -0.000048162 0.000081036 7 1 0.000136116 0.000017245 0.000025221 8 1 0.000037344 0.000033078 -0.000060422 9 6 -0.000417523 0.000131609 -0.000291454 10 1 0.000045266 0.000070765 0.000067991 11 1 0.000080888 -0.000076700 0.000041769 12 1 0.000002638 -0.000032950 0.000030759 13 6 0.000201868 0.000289371 -0.000363748 14 1 -0.000132789 -0.000064408 0.000011509 15 1 -0.000012823 -0.000103265 0.000055955 16 1 -0.000125195 -0.000064911 -0.000075963 17 35 0.000294070 -0.000432376 -0.000099803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809823 RMS 0.000227594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000545070 RMS 0.000150072 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.73D-05 DEPred=-9.06D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.5780D+00 4.7003D-01 Trust test= 9.64D-01 RLast= 1.57D-01 DXMaxT set to 9.38D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00210 0.00236 0.00251 0.00314 0.02829 Eigenvalues --- 0.03028 0.04725 0.05295 0.05317 0.05342 Eigenvalues --- 0.05535 0.05654 0.05658 0.06932 0.07566 Eigenvalues --- 0.09124 0.11456 0.12756 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16030 0.16140 Eigenvalues --- 0.16294 0.16503 0.18649 0.18995 0.24436 Eigenvalues --- 0.28478 0.28535 0.29291 0.32153 0.34681 Eigenvalues --- 0.34812 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34828 0.34839 0.35664 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.32571105D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86158 0.13842 Iteration 1 RMS(Cart)= 0.00910640 RMS(Int)= 0.00003668 Iteration 2 RMS(Cart)= 0.00005070 RMS(Int)= 0.00000158 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89540 0.00032 0.00053 -0.00056 -0.00003 2.89537 R2 2.87746 0.00032 0.00035 0.00046 0.00080 2.87826 R3 2.87639 0.00015 0.00033 -0.00031 0.00002 2.87641 R4 3.86406 0.00052 -0.00381 0.00970 0.00589 3.86995 R5 2.88448 0.00055 0.00007 0.00142 0.00149 2.88597 R6 2.07583 -0.00005 -0.00028 0.00039 0.00011 2.07594 R7 2.06519 -0.00006 0.00001 -0.00020 -0.00019 2.06500 R8 2.06407 -0.00010 -0.00003 -0.00024 -0.00027 2.06380 R9 2.06173 0.00000 -0.00004 0.00016 0.00012 2.06185 R10 2.06344 -0.00017 0.00004 -0.00046 -0.00042 2.06302 R11 2.06014 -0.00007 0.00011 -0.00043 -0.00032 2.05982 R12 2.06039 0.00004 0.00001 0.00007 0.00009 2.06048 R13 2.07053 -0.00002 -0.00024 0.00042 0.00018 2.07071 R14 2.06014 -0.00000 0.00003 -0.00008 -0.00004 2.06010 R15 2.07135 -0.00006 -0.00021 0.00023 0.00001 2.07137 R16 2.05764 -0.00014 0.00011 -0.00049 -0.00038 2.05725 A1 1.93437 -0.00016 -0.00067 0.00079 0.00013 1.93450 A2 1.98171 0.00050 -0.00090 0.00445 0.00356 1.98527 A3 1.88233 -0.00016 0.00065 -0.00268 -0.00203 1.88030 A4 1.94768 -0.00030 -0.00077 0.00045 -0.00031 1.94737 A5 1.84868 0.00017 0.00121 -0.00188 -0.00068 1.84800 A6 1.86134 -0.00007 0.00074 -0.00185 -0.00111 1.86022 A7 2.04861 0.00030 -0.00029 0.00056 0.00027 2.04888 A8 1.84457 0.00000 -0.00008 0.00136 0.00128 1.84585 A9 1.88981 -0.00016 0.00002 -0.00121 -0.00119 1.88862 A10 1.90440 -0.00014 -0.00021 0.00052 0.00031 1.90472 A11 1.91441 -0.00009 -0.00045 0.00022 -0.00023 1.91418 A12 1.85141 0.00008 0.00119 -0.00167 -0.00048 1.85094 A13 1.91815 -0.00001 -0.00076 0.00095 0.00019 1.91834 A14 1.94311 -0.00014 -0.00001 -0.00087 -0.00088 1.94223 A15 1.95794 -0.00012 0.00013 -0.00096 -0.00083 1.95711 A16 1.88326 0.00004 0.00032 -0.00067 -0.00035 1.88292 A17 1.87283 0.00006 0.00033 -0.00013 0.00020 1.87303 A18 1.88562 0.00020 0.00003 0.00171 0.00174 1.88735 A19 1.94482 -0.00003 -0.00013 -0.00003 -0.00016 1.94465 A20 1.94625 -0.00015 -0.00035 -0.00026 -0.00061 1.94564 A21 1.90155 0.00002 -0.00017 0.00054 0.00037 1.90191 A22 1.89342 0.00009 -0.00008 0.00074 0.00066 1.89408 A23 1.88778 0.00001 0.00036 -0.00049 -0.00013 1.88765 A24 1.88832 0.00005 0.00042 -0.00053 -0.00011 1.88821 A25 1.93839 -0.00016 0.00011 -0.00138 -0.00126 1.93713 A26 1.90091 -0.00010 -0.00015 -0.00036 -0.00051 1.90039 A27 1.95828 0.00001 -0.00053 0.00102 0.00049 1.95877 A28 1.88671 0.00010 0.00032 -0.00017 0.00016 1.88687 A29 1.88886 0.00009 -0.00008 0.00089 0.00081 1.88967 A30 1.88878 0.00007 0.00037 -0.00001 0.00035 1.88913 D1 -3.12696 0.00001 -0.00248 -0.01097 -0.01346 -3.14042 D2 -0.99940 0.00002 -0.00301 -0.00886 -0.01187 -1.01127 D3 0.97822 0.00004 -0.00167 -0.01066 -0.01233 0.96589 D4 -0.91852 -0.00013 -0.00475 -0.00617 -0.01092 -0.92944 D5 1.20904 -0.00012 -0.00528 -0.00406 -0.00934 1.19970 D6 -3.09652 -0.00010 -0.00394 -0.00586 -0.00980 -3.10633 D7 1.13997 -0.00002 -0.00394 -0.00760 -0.01154 1.12843 D8 -3.01566 -0.00001 -0.00447 -0.00548 -0.00996 -3.02561 D9 -1.03803 0.00001 -0.00313 -0.00729 -0.01042 -1.04845 D10 -3.06475 0.00013 -0.00517 -0.00062 -0.00580 -3.07054 D11 -0.94615 0.00013 -0.00562 0.00013 -0.00549 -0.95164 D12 1.13692 0.00012 -0.00543 -0.00034 -0.00577 1.13115 D13 0.99127 -0.00017 -0.00288 -0.00752 -0.01040 0.98088 D14 3.10987 -0.00017 -0.00332 -0.00677 -0.01009 3.09978 D15 -1.09025 -0.00018 -0.00313 -0.00724 -0.01037 -1.10061 D16 -1.02766 -0.00004 -0.00406 -0.00447 -0.00852 -1.03619 D17 1.09094 -0.00004 -0.00450 -0.00372 -0.00822 1.08272 D18 -3.10918 -0.00005 -0.00431 -0.00418 -0.00850 -3.11768 D19 -3.12893 0.00009 0.00287 0.00968 0.01255 -3.11638 D20 -1.05305 0.00005 0.00324 0.00842 0.01166 -1.04139 D21 1.03765 0.00008 0.00327 0.00880 0.01207 1.04972 D22 -0.92751 0.00003 0.00064 0.01472 0.01535 -0.91216 D23 1.14837 -0.00001 0.00101 0.01346 0.01446 1.16283 D24 -3.04412 0.00003 0.00103 0.01384 0.01487 -3.02925 D25 1.08365 0.00004 0.00211 0.01163 0.01374 1.09739 D26 -3.12365 0.00000 0.00248 0.01037 0.01285 -3.11080 D27 -1.03295 0.00004 0.00250 0.01076 0.01326 -1.01970 D28 -3.12172 0.00009 -0.00318 0.01823 0.01505 -3.10667 D29 -1.03612 0.00004 -0.00329 0.01747 0.01418 -1.02194 D30 1.07944 0.00011 -0.00317 0.01838 0.01521 1.09465 D31 1.06511 -0.00000 -0.00270 0.01562 0.01292 1.07803 D32 -3.13247 -0.00006 -0.00281 0.01486 0.01205 -3.12043 D33 -1.01691 0.00001 -0.00269 0.01577 0.01307 -1.00384 D34 -0.95607 0.00003 -0.00376 0.01720 0.01344 -0.94262 D35 1.12954 -0.00002 -0.00387 0.01644 0.01257 1.14210 D36 -3.03809 0.00005 -0.00375 0.01735 0.01360 -3.02449 Item Value Threshold Converged? Maximum Force 0.000545 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.030378 0.001800 NO RMS Displacement 0.009109 0.001200 NO Predicted change in Energy=-1.168856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012989 0.057956 -0.013637 2 6 0 0.059665 -0.023063 1.514657 3 6 0 1.445692 0.011472 2.155001 4 1 0 1.357289 -0.089008 3.238885 5 1 0 2.069906 -0.806694 1.792476 6 1 0 1.966956 0.950058 1.957112 7 1 0 -0.530131 0.825724 1.886806 8 1 0 -0.471062 -0.923132 1.834523 9 6 0 -1.458833 0.013018 -0.490484 10 1 0 -1.518811 -0.001929 -1.578739 11 1 0 -1.980025 -0.862724 -0.102782 12 1 0 -1.980118 0.907739 -0.132078 13 6 0 0.733259 1.247707 -0.600566 14 1 0 0.631231 1.276023 -1.685571 15 1 0 0.304771 2.170993 -0.193847 16 1 0 1.794358 1.228755 -0.357935 17 35 0 0.879245 -1.622803 -0.770486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532163 0.000000 3 C 2.613981 1.527189 0.000000 4 H 3.532443 2.158967 1.092115 0.000000 5 H 2.889310 2.175392 1.091083 1.764934 0.000000 6 H 2.932555 2.186434 1.091705 1.759060 1.767450 7 H 2.113903 1.098542 2.153790 2.495437 3.071462 8 H 2.141976 1.092753 2.156418 2.451706 2.543982 9 C 1.523112 2.515498 3.928723 4.674307 4.282037 10 H 2.172702 3.472914 4.767523 5.611509 4.989151 11 H 2.173667 2.735228 4.194918 4.785712 4.471810 12 H 2.146103 2.781877 4.215472 4.847183 4.800613 13 C 1.522130 2.557881 3.103061 4.113102 3.425469 14 H 2.166580 3.500824 4.124612 5.161466 4.301663 15 H 2.144382 2.791585 3.388557 4.242528 3.990965 16 H 2.180783 2.843028 2.813928 3.855469 2.973759 17 Br 2.047890 2.907362 3.398557 4.319272 2.941511 6 7 8 9 10 6 H 0.000000 7 H 2.501169 0.000000 8 H 3.076980 1.750634 0.000000 9 C 4.313329 2.678523 2.694017 0.000000 10 H 5.055601 3.697635 3.687377 1.090009 0.000000 11 H 4.807079 2.985215 2.456373 1.090357 1.769783 12 H 4.466084 2.486983 3.081697 1.095772 1.770064 13 C 2.855228 2.821568 3.477441 2.518302 2.755038 14 H 3.893528 3.783306 4.294461 2.718783 2.503449 15 H 2.979961 2.614561 3.780187 2.802704 3.156734 16 H 2.338141 3.256462 3.817017 3.475463 3.739256 17 Br 3.904168 3.878508 3.016445 2.867215 3.005192 11 12 13 14 15 11 H 0.000000 12 H 1.770705 0.000000 13 C 3.473272 2.774433 0.000000 14 H 3.728017 3.060738 1.090159 0.000000 15 H 3.798950 2.611579 1.096120 1.769968 0.000000 16 H 4.322656 3.794830 1.088651 1.765706 1.770200 17 Br 3.032980 3.871326 2.879238 3.049931 3.880131 16 17 16 H 0.000000 17 Br 3.023080 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.517294 0.628838 0.001914 2 6 0 -1.563009 -0.245428 -0.697844 3 6 0 -1.934026 -1.567696 -0.029818 4 1 0 -2.657995 -2.105385 -0.645833 5 1 0 -1.059164 -2.207690 0.094617 6 1 0 -2.388937 -1.419385 0.951447 7 1 0 -2.462900 0.378473 -0.785816 8 1 0 -1.223618 -0.431973 -1.719668 9 6 0 -0.262643 1.906005 -0.787940 10 1 0 0.530982 2.501557 -0.336725 11 1 0 0.011760 1.688740 -1.820595 12 1 0 -1.178241 2.507936 -0.796773 13 6 0 -0.843254 0.927119 1.458505 14 1 0 -0.085116 1.571270 1.904311 15 1 0 -1.805594 1.449652 1.506879 16 1 0 -0.916856 0.021323 2.057902 17 35 0 1.255915 -0.395644 -0.002247 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6615310 1.7204451 1.3752529 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.8707568865 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.89D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999996 0.001511 -0.000631 -0.002172 Ang= 0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2771.37771226 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0014 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 0.000072045 -0.000154324 0.000003520 2 6 -0.000344672 -0.000098309 0.000026679 3 6 0.000377857 0.000109537 0.000174916 4 1 -0.000074853 0.000017864 -0.000017849 5 1 -0.000125565 0.000052120 0.000035572 6 1 -0.000037604 0.000034198 -0.000076118 7 1 0.000150649 0.000014527 -0.000067271 8 1 0.000078870 -0.000067266 -0.000042270 9 6 -0.000222153 0.000075785 0.000001458 10 1 0.000037098 -0.000002509 -0.000023800 11 1 0.000050158 0.000008894 0.000002318 12 1 0.000078989 -0.000019494 0.000021333 13 6 0.000025092 0.000197168 0.000004712 14 1 0.000018525 -0.000058632 -0.000000219 15 1 -0.000025141 -0.000065934 -0.000002630 16 1 0.000016259 -0.000012659 0.000079138 17 35 -0.000075554 -0.000030967 -0.000119490 ------------------------------------------------------------------- Cartesian Forces: Max 0.000377857 RMS 0.000104838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000180959 RMS 0.000065434 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.30D-06 DEPred=-1.17D-05 R= 4.54D-01 Trust test= 4.54D-01 RLast= 7.15D-02 DXMaxT set to 9.38D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00207 0.00239 0.00271 0.00428 0.02687 Eigenvalues --- 0.03442 0.04783 0.05284 0.05316 0.05345 Eigenvalues --- 0.05535 0.05656 0.05671 0.06938 0.07620 Eigenvalues --- 0.09099 0.10581 0.12701 0.15387 0.16000 Eigenvalues --- 0.16000 0.16000 0.16006 0.16025 0.16037 Eigenvalues --- 0.16342 0.16500 0.18916 0.19455 0.23822 Eigenvalues --- 0.28164 0.28519 0.28925 0.31799 0.34696 Eigenvalues --- 0.34780 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34815 0.34837 0.34958 0.35536 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.15649402D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66625 0.36745 -0.03370 Iteration 1 RMS(Cart)= 0.00597573 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89537 0.00003 -0.00012 0.00032 0.00020 2.89557 R2 2.87826 0.00005 -0.00035 0.00070 0.00035 2.87861 R3 2.87641 0.00003 -0.00009 0.00025 0.00016 2.87657 R4 3.86995 0.00004 -0.00104 0.00125 0.00021 3.87016 R5 2.88597 0.00018 -0.00052 0.00114 0.00062 2.88659 R6 2.07594 -0.00009 0.00003 -0.00024 -0.00021 2.07573 R7 2.06500 0.00000 0.00006 -0.00007 -0.00001 2.06500 R8 2.06380 -0.00001 0.00010 -0.00016 -0.00007 2.06373 R9 2.06185 -0.00012 -0.00003 -0.00018 -0.00021 2.06164 R10 2.06302 0.00002 0.00013 -0.00013 -0.00000 2.06302 R11 2.05982 0.00002 0.00008 -0.00006 0.00002 2.05984 R12 2.06048 -0.00003 -0.00003 -0.00000 -0.00003 2.06044 R13 2.07071 -0.00005 0.00000 -0.00011 -0.00011 2.07060 R14 2.06010 -0.00000 0.00001 -0.00001 -0.00000 2.06010 R15 2.07137 -0.00005 0.00005 -0.00018 -0.00013 2.07124 R16 2.05725 0.00003 0.00010 -0.00007 0.00003 2.05729 A1 1.93450 0.00002 0.00012 -0.00044 -0.00032 1.93418 A2 1.98527 -0.00017 -0.00097 0.00050 -0.00047 1.98480 A3 1.88030 0.00014 0.00052 0.00037 0.00089 1.88119 A4 1.94737 0.00008 0.00029 -0.00063 -0.00035 1.94702 A5 1.84800 -0.00008 -0.00007 0.00019 0.00012 1.84811 A6 1.86022 0.00002 0.00019 0.00007 0.00026 1.86048 A7 2.04888 0.00009 -0.00002 0.00029 0.00027 2.04915 A8 1.84585 -0.00005 -0.00041 -0.00045 -0.00085 1.84499 A9 1.88862 -0.00001 0.00039 0.00001 0.00040 1.88902 A10 1.90472 -0.00012 -0.00005 -0.00124 -0.00129 1.90342 A11 1.91418 0.00001 0.00018 0.00038 0.00057 1.91475 A12 1.85094 0.00008 -0.00013 0.00108 0.00095 1.85188 A13 1.91834 -0.00008 0.00012 -0.00060 -0.00048 1.91787 A14 1.94223 -0.00005 0.00030 -0.00057 -0.00027 1.94196 A15 1.95711 -0.00008 0.00024 -0.00058 -0.00034 1.95678 A16 1.88292 0.00006 0.00004 0.00018 0.00022 1.88313 A17 1.87303 0.00008 -0.00015 0.00055 0.00040 1.87342 A18 1.88735 0.00007 -0.00059 0.00111 0.00052 1.88788 A19 1.94465 -0.00003 0.00009 -0.00021 -0.00013 1.94453 A20 1.94564 -0.00003 0.00029 -0.00052 -0.00023 1.94541 A21 1.90191 -0.00009 -0.00008 -0.00026 -0.00034 1.90158 A22 1.89408 0.00004 -0.00020 0.00041 0.00021 1.89429 A23 1.88765 0.00006 -0.00004 0.00031 0.00026 1.88791 A24 1.88821 0.00006 -0.00007 0.00031 0.00025 1.88845 A25 1.93713 -0.00003 0.00039 -0.00060 -0.00021 1.93692 A26 1.90039 -0.00005 0.00021 -0.00056 -0.00036 1.90004 A27 1.95877 -0.00005 -0.00003 -0.00018 -0.00021 1.95855 A28 1.88687 0.00005 -0.00013 0.00049 0.00036 1.88723 A29 1.88967 0.00005 -0.00025 0.00052 0.00027 1.88994 A30 1.88913 0.00004 -0.00021 0.00039 0.00018 1.88931 D1 -3.14042 0.00012 0.00510 0.00625 0.01134 -3.12907 D2 -1.01127 -0.00001 0.00469 0.00447 0.00917 -1.00211 D3 0.96589 0.00005 0.00452 0.00550 0.01002 0.97591 D4 -0.92944 0.00011 0.00480 0.00542 0.01023 -0.91922 D5 1.19970 -0.00003 0.00440 0.00365 0.00805 1.20775 D6 -3.10633 0.00003 0.00423 0.00467 0.00891 -3.09742 D7 1.12843 0.00012 0.00481 0.00605 0.01086 1.13929 D8 -3.02561 -0.00001 0.00441 0.00427 0.00869 -3.01693 D9 -1.04845 0.00005 0.00424 0.00530 0.00954 -1.03891 D10 -3.07054 -0.00010 0.00319 -0.00656 -0.00336 -3.07391 D11 -0.95164 -0.00009 0.00320 -0.00655 -0.00334 -0.95498 D12 1.13115 -0.00010 0.00325 -0.00664 -0.00340 1.12776 D13 0.98088 0.00005 0.00417 -0.00637 -0.00220 0.97867 D14 3.09978 0.00006 0.00418 -0.00636 -0.00218 3.09760 D15 -1.10061 0.00005 0.00422 -0.00646 -0.00224 -1.10285 D16 -1.03619 0.00003 0.00383 -0.00624 -0.00241 -1.03859 D17 1.08272 0.00004 0.00384 -0.00623 -0.00239 1.08033 D18 -3.11768 0.00003 0.00389 -0.00632 -0.00244 -3.12011 D19 -3.11638 0.00002 -0.00489 0.00126 -0.00363 -3.12001 D20 -1.04139 0.00003 -0.00468 0.00115 -0.00353 -1.04492 D21 1.04972 0.00001 -0.00482 0.00114 -0.00368 1.04604 D22 -0.91216 -0.00003 -0.00528 0.00054 -0.00474 -0.91690 D23 1.16283 -0.00001 -0.00507 0.00043 -0.00464 1.15819 D24 -3.02925 -0.00003 -0.00521 0.00042 -0.00479 -3.03404 D25 1.09739 -0.00007 -0.00510 0.00047 -0.00463 1.09276 D26 -3.11080 -0.00006 -0.00489 0.00036 -0.00453 -3.11533 D27 -1.01970 -0.00008 -0.00503 0.00035 -0.00468 -1.02438 D28 -3.10667 -0.00007 -0.00425 -0.00088 -0.00513 -3.11180 D29 -1.02194 -0.00008 -0.00393 -0.00141 -0.00534 -1.02728 D30 1.09465 -0.00007 -0.00430 -0.00079 -0.00509 1.08955 D31 1.07803 0.00003 -0.00365 0.00050 -0.00315 1.07488 D32 -3.12043 0.00002 -0.00334 -0.00002 -0.00336 -3.12379 D33 -1.00384 0.00003 -0.00371 0.00059 -0.00312 -1.00695 D34 -0.94262 -0.00001 -0.00357 -0.00031 -0.00388 -0.94650 D35 1.14210 -0.00001 -0.00325 -0.00083 -0.00408 1.13802 D36 -3.02449 -0.00001 -0.00362 -0.00022 -0.00384 -3.02833 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.016497 0.001800 NO RMS Displacement 0.005975 0.001200 NO Predicted change in Energy=-4.075412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013438 0.055358 -0.014372 2 6 0 0.059876 -0.027889 1.513875 3 6 0 1.445728 0.016310 2.154791 4 1 0 1.356947 -0.081650 3.238840 5 1 0 2.074361 -0.799455 1.794834 6 1 0 1.961438 0.957407 1.954299 7 1 0 -0.534799 0.817073 1.886639 8 1 0 -0.464854 -0.931862 1.832609 9 6 0 -1.460048 0.016027 -0.489977 10 1 0 -1.521041 0.006089 -1.578241 11 1 0 -1.982741 -0.860228 -0.105519 12 1 0 -1.978477 0.910441 -0.126867 13 6 0 0.735533 1.244397 -0.599495 14 1 0 0.636167 1.272572 -1.684749 15 1 0 0.306775 2.167863 -0.193652 16 1 0 1.795969 1.224223 -0.353999 17 35 0 0.873007 -1.626584 -0.775682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532268 0.000000 3 C 2.614567 1.527518 0.000000 4 H 3.532721 2.158886 1.092080 0.000000 5 H 2.891857 2.175409 1.090973 1.764959 0.000000 6 H 2.930784 2.186486 1.091704 1.759288 1.767695 7 H 2.113261 1.098431 2.153047 2.492961 3.070718 8 H 2.142364 1.092749 2.157117 2.453427 2.542946 9 C 1.523296 2.515456 3.929164 4.674300 4.286890 10 H 2.172782 3.472986 4.768370 5.612021 4.995343 11 H 2.173652 2.736331 4.199014 4.790035 4.480526 12 H 2.145973 2.779816 4.210773 4.841207 4.800227 13 C 1.522215 2.557646 3.098171 4.108207 3.420907 14 H 2.166507 3.500643 4.120152 5.157050 4.297580 15 H 2.144144 2.792478 3.382540 4.236174 3.985400 16 H 2.180721 2.840908 2.806377 3.847926 2.964837 17 Br 2.048000 2.908449 3.408047 4.328672 2.955494 6 7 8 9 10 6 H 0.000000 7 H 2.501094 0.000000 8 H 3.077505 1.751167 0.000000 9 C 4.308973 2.673212 2.698761 0.000000 10 H 5.050892 3.692663 3.691772 1.090018 0.000000 11 H 4.806579 2.979693 2.462814 1.090339 1.769910 12 H 4.456051 2.479341 3.086208 1.095715 1.770194 13 C 2.847292 2.824395 3.477379 2.518227 2.753812 14 H 3.885659 3.785954 4.294600 2.720387 2.503771 15 H 2.969311 2.619254 3.782782 2.799976 3.151390 16 H 2.329552 3.258636 3.813303 3.475612 3.739676 17 Br 3.913373 3.878315 3.012589 2.867568 3.006856 11 12 13 14 15 11 H 0.000000 12 H 1.770803 0.000000 13 C 3.473107 2.775023 0.000000 14 H 3.728469 3.065045 1.090158 0.000000 15 H 3.797234 2.609204 1.096052 1.770145 0.000000 16 H 4.322653 3.794271 1.088669 1.765892 1.770273 17 Br 3.031784 3.871487 2.879666 3.047556 3.880361 16 17 16 H 0.000000 17 Br 3.026016 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.515178 0.628165 0.001859 2 6 0 -1.561523 -0.242634 -0.701502 3 6 0 -1.946348 -1.559683 -0.030233 4 1 0 -2.673200 -2.092497 -0.647028 5 1 0 -1.077538 -2.206838 0.098538 6 1 0 -2.402830 -1.403816 0.949128 7 1 0 -2.456871 0.386560 -0.796468 8 1 0 -1.216940 -0.435277 -1.720448 9 6 0 -0.258493 1.907432 -0.784282 10 1 0 0.533210 2.502334 -0.328830 11 1 0 0.019615 1.692440 -1.816403 12 1 0 -1.174548 2.508535 -0.794783 13 6 0 -0.843359 0.923301 1.458681 14 1 0 -0.082945 1.562044 1.908373 15 1 0 -1.803128 1.450499 1.505954 16 1 0 -0.923178 0.015765 2.054673 17 35 0 1.257364 -0.397692 -0.002281 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6661990 1.7153354 1.3731653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.7254438628 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.88D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.000688 0.000420 0.001324 Ang= -0.18 deg. 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) = -2771.37771569 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0014 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 0.000042570 -0.000030236 -0.000007998 2 6 -0.000190765 0.000023641 0.000010634 3 6 0.000135106 -0.000031219 0.000008344 4 1 -0.000036236 -0.000006260 -0.000006682 5 1 -0.000005022 -0.000004575 -0.000005757 6 1 -0.000036411 -0.000013435 -0.000023552 7 1 0.000052069 0.000003890 -0.000008778 8 1 0.000050196 0.000004554 -0.000008265 9 6 -0.000081886 -0.000012430 0.000017928 10 1 0.000021983 -0.000032374 -0.000018486 11 1 0.000011872 0.000015171 0.000005159 12 1 0.000049930 -0.000013690 -0.000002360 13 6 0.000008112 0.000050195 -0.000029075 14 1 0.000006236 -0.000011883 0.000014643 15 1 -0.000008288 -0.000011054 0.000001868 16 1 -0.000003572 -0.000007540 0.000013211 17 35 -0.000015895 0.000077245 0.000039167 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190765 RMS 0.000042532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085033 RMS 0.000023853 Search for a local minimum. Step number 7 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.43D-06 DEPred=-4.08D-06 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 3.53D-02 DXNew= 1.5780D+00 1.0599D-01 Trust test= 8.41D-01 RLast= 3.53D-02 DXMaxT set to 9.38D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00226 0.00241 0.00339 0.00477 0.02828 Eigenvalues --- 0.03523 0.04602 0.05295 0.05318 0.05348 Eigenvalues --- 0.05540 0.05658 0.05674 0.06931 0.07684 Eigenvalues --- 0.09110 0.11214 0.12622 0.14167 0.16000 Eigenvalues --- 0.16000 0.16002 0.16006 0.16012 0.16066 Eigenvalues --- 0.16233 0.16485 0.18908 0.19411 0.23568 Eigenvalues --- 0.27680 0.28526 0.29119 0.32024 0.34575 Eigenvalues --- 0.34781 0.34812 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34825 0.34884 0.34964 0.35602 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-1.04055046D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.48627 0.28170 0.21849 0.01354 Iteration 1 RMS(Cart)= 0.00235030 RMS(Int)= 0.00000238 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89557 -0.00003 -0.00004 0.00014 0.00010 2.89566 R2 2.87861 -0.00000 -0.00033 0.00039 0.00006 2.87867 R3 2.87657 0.00002 -0.00006 0.00019 0.00014 2.87671 R4 3.87016 -0.00009 -0.00185 0.00107 -0.00077 3.86939 R5 2.88659 0.00004 -0.00066 0.00087 0.00022 2.88681 R6 2.07573 -0.00003 0.00005 -0.00017 -0.00011 2.07562 R7 2.06500 -0.00003 0.00005 -0.00011 -0.00006 2.06494 R8 2.06373 -0.00000 0.00009 -0.00011 -0.00001 2.06372 R9 2.06164 0.00000 0.00007 -0.00011 -0.00004 2.06160 R10 2.06302 -0.00002 0.00010 -0.00016 -0.00006 2.06296 R11 2.05984 0.00002 0.00008 -0.00002 0.00005 2.05989 R12 2.06044 -0.00002 -0.00000 -0.00004 -0.00004 2.06040 R13 2.07060 -0.00003 -0.00001 -0.00010 -0.00011 2.07049 R14 2.06010 -0.00002 0.00001 -0.00004 -0.00003 2.06007 R15 2.07124 -0.00001 0.00004 -0.00009 -0.00005 2.07119 R16 2.05729 -0.00000 0.00008 -0.00008 0.00000 2.05729 A1 1.93418 0.00001 0.00007 -0.00013 -0.00006 1.93412 A2 1.98480 0.00000 -0.00067 0.00058 -0.00009 1.98471 A3 1.88119 -0.00002 0.00008 0.00001 0.00009 1.88127 A4 1.94702 0.00001 0.00018 -0.00025 -0.00007 1.94695 A5 1.84811 0.00001 0.00021 -0.00016 0.00006 1.84817 A6 1.86048 0.00000 0.00020 -0.00009 0.00010 1.86058 A7 2.04915 -0.00008 -0.00023 0.00001 -0.00022 2.04893 A8 1.84499 0.00003 0.00013 -0.00002 0.00012 1.84511 A9 1.88902 0.00004 0.00007 0.00001 0.00008 1.88910 A10 1.90342 0.00002 0.00057 -0.00066 -0.00009 1.90334 A11 1.91475 -0.00001 -0.00028 0.00000 -0.00028 1.91447 A12 1.85188 0.00001 -0.00026 0.00074 0.00048 1.85237 A13 1.91787 -0.00004 0.00013 -0.00039 -0.00026 1.91760 A14 1.94196 0.00000 0.00034 -0.00035 -0.00001 1.94195 A15 1.95678 -0.00004 0.00038 -0.00059 -0.00021 1.95657 A16 1.88313 0.00002 -0.00000 0.00015 0.00015 1.88328 A17 1.87342 0.00004 -0.00022 0.00044 0.00022 1.87364 A18 1.88788 0.00002 -0.00067 0.00081 0.00014 1.88802 A19 1.94453 -0.00002 0.00009 -0.00020 -0.00011 1.94442 A20 1.94541 0.00000 0.00023 -0.00030 -0.00008 1.94533 A21 1.90158 -0.00005 0.00007 -0.00032 -0.00025 1.90133 A22 1.89429 0.00001 -0.00027 0.00032 0.00005 1.89434 A23 1.88791 0.00004 -0.00007 0.00031 0.00025 1.88816 A24 1.88845 0.00002 -0.00006 0.00023 0.00017 1.88862 A25 1.93692 -0.00000 0.00041 -0.00042 -0.00001 1.93691 A26 1.90004 -0.00001 0.00029 -0.00036 -0.00008 1.89996 A27 1.95855 -0.00002 -0.00005 -0.00010 -0.00016 1.95839 A28 1.88723 0.00001 -0.00019 0.00032 0.00013 1.88736 A29 1.88994 0.00001 -0.00033 0.00037 0.00004 1.88997 A30 1.88931 0.00001 -0.00014 0.00023 0.00009 1.88940 D1 -3.12907 -0.00003 -0.00295 -0.00025 -0.00320 -3.13227 D2 -1.00211 -0.00004 -0.00225 -0.00111 -0.00336 -1.00547 D3 0.97591 0.00001 -0.00245 -0.00027 -0.00272 0.97319 D4 -0.91922 -0.00002 -0.00318 -0.00023 -0.00341 -0.92263 D5 1.20775 -0.00002 -0.00249 -0.00109 -0.00358 1.20417 D6 -3.09742 0.00002 -0.00269 -0.00025 -0.00293 -3.10035 D7 1.13929 -0.00003 -0.00329 0.00000 -0.00329 1.13601 D8 -3.01693 -0.00003 -0.00259 -0.00086 -0.00345 -3.02038 D9 -1.03891 0.00001 -0.00279 -0.00001 -0.00280 -1.04171 D10 -3.07391 0.00002 0.00257 -0.00007 0.00250 -3.07141 D11 -0.95498 0.00002 0.00244 -0.00002 0.00242 -0.95256 D12 1.12776 0.00002 0.00255 -0.00013 0.00242 1.13018 D13 0.97867 0.00001 0.00326 -0.00054 0.00272 0.98139 D14 3.09760 0.00001 0.00314 -0.00049 0.00265 3.10024 D15 -1.10285 0.00001 0.00325 -0.00060 0.00265 -1.10020 D16 -1.03859 0.00000 0.00282 -0.00022 0.00260 -1.03599 D17 1.08033 0.00000 0.00269 -0.00017 0.00253 1.08286 D18 -3.12011 0.00000 0.00280 -0.00027 0.00253 -3.11759 D19 -3.12001 -0.00002 -0.00077 -0.00065 -0.00141 -3.12142 D20 -1.04492 -0.00001 -0.00057 -0.00074 -0.00131 -1.04623 D21 1.04604 -0.00002 -0.00059 -0.00076 -0.00135 1.04469 D22 -0.91690 -0.00000 -0.00106 -0.00056 -0.00163 -0.91853 D23 1.15819 -0.00000 -0.00087 -0.00065 -0.00153 1.15666 D24 -3.03404 -0.00000 -0.00089 -0.00067 -0.00156 -3.03560 D25 1.09276 0.00000 -0.00060 -0.00093 -0.00153 1.09123 D26 -3.11533 0.00001 -0.00041 -0.00102 -0.00143 -3.11677 D27 -1.02438 0.00001 -0.00043 -0.00104 -0.00147 -1.02584 D28 -3.11180 0.00000 -0.00117 0.00004 -0.00113 -3.11293 D29 -1.02728 0.00001 -0.00087 -0.00025 -0.00112 -1.02840 D30 1.08955 0.00001 -0.00122 0.00013 -0.00110 1.08845 D31 1.07488 0.00000 -0.00164 0.00058 -0.00106 1.07382 D32 -3.12379 0.00001 -0.00134 0.00029 -0.00106 -3.12484 D33 -1.00695 0.00000 -0.00170 0.00067 -0.00103 -1.00798 D34 -0.94650 -0.00002 -0.00150 0.00006 -0.00144 -0.94794 D35 1.13802 -0.00001 -0.00120 -0.00023 -0.00143 1.13659 D36 -3.02833 -0.00001 -0.00155 0.00015 -0.00140 -3.02974 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.007738 0.001800 NO RMS Displacement 0.002350 0.001200 NO Predicted change in Energy=-5.189473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013258 0.055988 -0.014327 2 6 0 0.059876 -0.026928 1.513998 3 6 0 1.446069 0.014391 2.154639 4 1 0 1.356950 -0.081869 3.238806 5 1 0 2.072401 -0.803550 1.795671 6 1 0 1.964085 0.953871 1.952679 7 1 0 -0.532696 0.819509 1.886587 8 1 0 -0.466426 -0.929830 1.833068 9 6 0 -1.459807 0.015207 -0.490094 10 1 0 -1.520485 0.002490 -1.578375 11 1 0 -1.982323 -0.860200 -0.103525 12 1 0 -1.978208 0.910457 -0.129188 13 6 0 0.734517 1.245893 -0.599406 14 1 0 0.636550 1.273042 -1.684800 15 1 0 0.303676 2.168877 -0.194745 16 1 0 1.794647 1.227524 -0.352447 17 35 0 0.874837 -1.624779 -0.775208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532319 0.000000 3 C 2.614533 1.527633 0.000000 4 H 3.532613 2.158792 1.092074 0.000000 5 H 2.892209 2.175486 1.090953 1.765031 0.000000 6 H 2.930050 2.186417 1.091673 1.759401 1.767743 7 H 2.113352 1.098372 2.153040 2.492337 3.070687 8 H 2.142444 1.092717 2.156988 2.453535 2.542240 9 C 1.523325 2.515471 3.929215 4.674210 4.286208 10 H 2.172749 3.472920 4.768226 5.611771 4.994268 11 H 2.173608 2.735196 4.197391 4.788290 4.477828 12 H 2.145773 2.780744 4.212420 4.842662 4.801077 13 C 1.522288 2.557673 3.099624 4.108801 3.424404 14 H 2.166553 3.500683 4.120778 5.157194 4.299718 15 H 2.144132 2.792991 3.386219 4.238456 3.990672 16 H 2.180675 2.840193 2.806898 3.847491 2.969313 17 Br 2.047591 2.908222 3.405465 4.327276 2.952625 6 7 8 9 10 6 H 0.000000 7 H 2.501267 0.000000 8 H 3.077339 1.751412 0.000000 9 C 4.309439 2.674892 2.697588 0.000000 10 H 5.051306 3.694483 3.690285 1.090045 0.000000 11 H 4.805514 2.980501 2.460323 1.090319 1.769946 12 H 4.458445 2.482162 3.085870 1.095658 1.770327 13 C 2.847851 2.822728 3.477494 2.518252 2.754898 14 H 3.885289 3.785186 4.294717 2.721063 2.505679 15 H 2.973991 2.617681 3.782469 2.799179 3.152020 16 H 2.327489 3.255192 3.813542 3.475648 3.740816 17 Br 3.908614 3.878253 3.014141 2.867300 3.005104 11 12 13 14 15 11 H 0.000000 12 H 1.770849 0.000000 13 C 3.473146 2.773536 0.000000 14 H 3.729564 3.064042 1.090144 0.000000 15 H 3.795975 2.606706 1.096027 1.770195 0.000000 16 H 4.322737 3.792731 1.088670 1.765906 1.770313 17 Br 3.033002 3.870999 2.879471 3.046557 3.880076 16 17 16 H 0.000000 17 Br 3.026616 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.515385 0.628270 0.001822 2 6 0 -1.562085 -0.243027 -0.700505 3 6 0 -1.943235 -1.561709 -0.030085 4 1 0 -2.671566 -2.094083 -0.645502 5 1 0 -1.073297 -2.208098 0.094682 6 1 0 -2.396579 -1.407747 0.950999 7 1 0 -2.458646 0.384796 -0.792351 8 1 0 -1.219398 -0.434047 -1.720361 9 6 0 -0.259147 1.907031 -0.785346 10 1 0 0.534508 2.501000 -0.332011 11 1 0 0.016074 1.691336 -1.818072 12 1 0 -1.174579 2.509013 -0.793546 13 6 0 -0.843165 0.924531 1.458582 14 1 0 -0.081855 1.562391 1.907975 15 1 0 -1.802224 1.452996 1.505542 16 1 0 -0.924164 0.017281 2.054852 17 35 0 1.256852 -0.397298 -0.002258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6650221 1.7168220 1.3737891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.7768930133 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.88D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000173 -0.000152 -0.000238 Ang= 0.04 deg. 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) = -2771.37771617 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0014 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 0.000003089 -0.000001176 0.000026375 2 6 -0.000043280 0.000006782 -0.000032201 3 6 0.000046071 -0.000008329 0.000011945 4 1 -0.000011544 0.000002971 0.000001241 5 1 -0.000005088 0.000006373 -0.000003062 6 1 -0.000008695 -0.000005144 -0.000004301 7 1 0.000004518 0.000003489 0.000000425 8 1 0.000017758 0.000001080 -0.000006283 9 6 -0.000019014 -0.000004002 -0.000007009 10 1 0.000002620 -0.000002319 0.000004284 11 1 0.000003452 0.000000445 -0.000003889 12 1 0.000004521 -0.000001338 0.000002013 13 6 0.000002329 -0.000000267 -0.000004143 14 1 0.000000610 -0.000001062 0.000008568 15 1 -0.000001707 -0.000000048 0.000001680 16 1 0.000002236 -0.000001117 -0.000001588 17 35 0.000002124 0.000003663 0.000005947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046071 RMS 0.000012048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033089 RMS 0.000005972 Search for a local minimum. Step number 8 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -4.80D-07 DEPred=-5.19D-07 R= 9.25D-01 Trust test= 9.25D-01 RLast= 1.36D-02 DXMaxT set to 9.38D-01 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00225 0.00241 0.00383 0.00485 0.02843 Eigenvalues --- 0.03523 0.04443 0.05295 0.05319 0.05349 Eigenvalues --- 0.05543 0.05660 0.05676 0.06935 0.07677 Eigenvalues --- 0.09021 0.11143 0.12625 0.13649 0.15991 Eigenvalues --- 0.16000 0.16002 0.16006 0.16039 0.16075 Eigenvalues --- 0.16199 0.16511 0.18907 0.19468 0.23791 Eigenvalues --- 0.27418 0.28518 0.29145 0.32019 0.34520 Eigenvalues --- 0.34791 0.34807 0.34813 0.34813 0.34813 Eigenvalues --- 0.34816 0.34820 0.34913 0.34961 0.35616 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 RFO step: Lambda=-1.25050996D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.91938 0.05071 0.01323 0.01133 0.00535 Iteration 1 RMS(Cart)= 0.00010701 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 -0.00003 0.00001 -0.00010 -0.00010 2.89557 R2 2.87867 0.00001 -0.00001 0.00006 0.00005 2.87871 R3 2.87671 -0.00000 -0.00000 0.00001 0.00001 2.87671 R4 3.86939 -0.00000 -0.00019 0.00017 -0.00002 3.86937 R5 2.88681 0.00002 -0.00006 0.00016 0.00011 2.88691 R6 2.07562 0.00000 0.00000 -0.00001 -0.00001 2.07562 R7 2.06494 -0.00001 0.00001 -0.00004 -0.00004 2.06490 R8 2.06372 0.00000 0.00001 -0.00000 0.00000 2.06372 R9 2.06160 -0.00001 0.00001 -0.00003 -0.00002 2.06158 R10 2.06296 -0.00001 0.00001 -0.00004 -0.00003 2.06293 R11 2.05989 -0.00000 0.00000 -0.00002 -0.00001 2.05988 R12 2.06040 -0.00000 0.00000 -0.00002 -0.00001 2.06039 R13 2.07049 -0.00000 -0.00000 -0.00001 -0.00001 2.07048 R14 2.06007 -0.00001 0.00000 -0.00003 -0.00003 2.06005 R15 2.07119 0.00000 -0.00000 0.00000 -0.00000 2.07119 R16 2.05729 0.00000 0.00001 -0.00001 0.00000 2.05729 A1 1.93412 0.00000 -0.00001 0.00004 0.00003 1.93414 A2 1.98471 -0.00001 -0.00007 0.00005 -0.00002 1.98468 A3 1.88127 -0.00000 0.00003 -0.00006 -0.00003 1.88124 A4 1.94695 0.00000 -0.00001 0.00004 0.00003 1.94698 A5 1.84817 0.00000 0.00005 -0.00004 0.00001 1.84819 A6 1.86058 0.00000 0.00003 -0.00004 -0.00001 1.86057 A7 2.04893 -0.00000 -0.00001 -0.00002 -0.00003 2.04890 A8 1.84511 0.00000 -0.00001 0.00007 0.00006 1.84517 A9 1.88910 0.00000 0.00000 -0.00003 -0.00003 1.88908 A10 1.90334 -0.00000 0.00003 -0.00004 -0.00001 1.90333 A11 1.91447 -0.00000 -0.00001 -0.00009 -0.00010 1.91437 A12 1.85237 0.00000 -0.00001 0.00014 0.00013 1.85250 A13 1.91760 -0.00001 0.00000 -0.00008 -0.00008 1.91752 A14 1.94195 -0.00000 0.00002 -0.00004 -0.00001 1.94194 A15 1.95657 -0.00001 0.00005 -0.00012 -0.00007 1.95649 A16 1.88328 0.00001 -0.00000 0.00009 0.00009 1.88337 A17 1.87364 0.00001 -0.00002 0.00008 0.00006 1.87370 A18 1.88802 0.00000 -0.00005 0.00009 0.00004 1.88805 A19 1.94442 -0.00000 0.00001 -0.00003 -0.00002 1.94439 A20 1.94533 0.00000 0.00001 -0.00001 -0.00000 1.94533 A21 1.90133 -0.00001 0.00002 -0.00006 -0.00005 1.90128 A22 1.89434 -0.00000 -0.00002 0.00003 0.00000 1.89434 A23 1.88816 0.00000 -0.00001 0.00005 0.00004 1.88819 A24 1.88862 0.00000 -0.00000 0.00004 0.00003 1.88866 A25 1.93691 -0.00000 0.00003 -0.00005 -0.00002 1.93689 A26 1.89996 -0.00000 0.00002 -0.00003 -0.00001 1.89995 A27 1.95839 0.00000 -0.00001 0.00001 -0.00000 1.95839 A28 1.88736 0.00000 -0.00001 0.00003 0.00002 1.88738 A29 1.88997 -0.00000 -0.00003 0.00002 -0.00000 1.88997 A30 1.88940 0.00000 -0.00000 0.00003 0.00002 1.88943 D1 -3.13227 -0.00000 0.00005 -0.00008 -0.00003 -3.13231 D2 -1.00547 -0.00000 0.00008 -0.00010 -0.00002 -1.00549 D3 0.97319 0.00000 0.00006 0.00008 0.00015 0.97334 D4 -0.92263 0.00000 -0.00003 0.00004 0.00001 -0.92263 D5 1.20417 0.00000 -0.00000 0.00003 0.00003 1.20419 D6 -3.10035 0.00001 -0.00002 0.00021 0.00019 -3.10016 D7 1.13601 -0.00000 -0.00002 -0.00002 -0.00004 1.13596 D8 -3.02038 -0.00000 0.00001 -0.00004 -0.00003 -3.02040 D9 -1.04171 0.00000 -0.00001 0.00014 0.00014 -1.04158 D10 -3.07141 -0.00000 -0.00020 0.00011 -0.00010 -3.07151 D11 -0.95256 -0.00000 -0.00022 0.00011 -0.00011 -0.95267 D12 1.13018 -0.00000 -0.00021 0.00010 -0.00010 1.13008 D13 0.98139 0.00000 -0.00009 -0.00002 -0.00011 0.98128 D14 3.10024 0.00000 -0.00011 -0.00002 -0.00013 3.10012 D15 -1.10020 0.00000 -0.00009 -0.00002 -0.00012 -1.10032 D16 -1.03599 -0.00000 -0.00015 0.00003 -0.00012 -1.03611 D17 1.08286 -0.00000 -0.00017 0.00004 -0.00013 1.08273 D18 -3.11759 -0.00000 -0.00016 0.00003 -0.00012 -3.11771 D19 -3.12142 -0.00000 0.00012 0.00002 0.00015 -3.12127 D20 -1.04623 -0.00000 0.00014 0.00001 0.00015 -1.04608 D21 1.04469 -0.00000 0.00014 0.00003 0.00017 1.04486 D22 -0.91853 0.00000 0.00004 0.00015 0.00019 -0.91834 D23 1.15666 0.00000 0.00006 0.00013 0.00019 1.15685 D24 -3.03560 0.00000 0.00006 0.00015 0.00021 -3.03539 D25 1.09123 0.00000 0.00011 0.00010 0.00021 1.09144 D26 -3.11677 0.00000 0.00013 0.00008 0.00022 -3.11655 D27 -1.02584 0.00000 0.00013 0.00010 0.00023 -1.02561 D28 -3.11293 -0.00000 -0.00013 -0.00003 -0.00016 -3.11309 D29 -1.02840 0.00000 -0.00011 -0.00000 -0.00011 -1.02852 D30 1.08845 0.00000 -0.00014 0.00001 -0.00013 1.08833 D31 1.07382 -0.00000 -0.00014 -0.00007 -0.00021 1.07360 D32 -3.12484 0.00000 -0.00012 -0.00004 -0.00017 -3.12501 D33 -1.00798 0.00000 -0.00015 -0.00004 -0.00018 -1.00816 D34 -0.94794 -0.00000 -0.00014 -0.00017 -0.00031 -0.94824 D35 1.13659 -0.00000 -0.00012 -0.00014 -0.00026 1.13633 D36 -3.02974 -0.00000 -0.00014 -0.00013 -0.00028 -3.03001 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000107 0.001200 YES Predicted change in Energy=-1.026949D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5233 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5223 -DE/DX = 0.0 ! ! R4 R(1,17) 2.0476 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R9 R(3,5) 1.091 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0957 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,15) 1.096 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.8168 -DE/DX = 0.0 ! ! A2 A(2,1,13) 113.7153 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.7889 -DE/DX = 0.0 ! ! A4 A(9,1,13) 111.5522 -DE/DX = 0.0 ! ! A5 A(9,1,17) 105.8926 -DE/DX = 0.0 ! ! A6 A(13,1,17) 106.6036 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3949 -DE/DX = 0.0 ! ! A8 A(1,2,7) 105.717 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.2377 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.0533 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.6909 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.1328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8707 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2655 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1031 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.9041 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.3519 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.1754 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.4068 -DE/DX = 0.0 ! ! A20 A(1,9,11) 111.4593 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.9379 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5377 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.1833 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.2102 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.9768 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.8596 -DE/DX = 0.0 ! ! A27 A(1,13,16) 112.2077 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1377 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2876 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2549 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.466 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.6092 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 55.7599 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -52.863 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 68.9938 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -177.6371 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 65.0883 -DE/DX = 0.0 ! ! D8 D(17,1,2,7) -173.0549 -DE/DX = 0.0 ! ! D9 D(17,1,2,8) -59.6858 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -175.9788 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -54.5777 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 64.7545 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) 56.2297 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 177.6309 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -63.037 -DE/DX = 0.0 ! ! D16 D(17,1,9,10) -59.3579 -DE/DX = 0.0 ! ! D17 D(17,1,9,11) 62.0433 -DE/DX = 0.0 ! ! D18 D(17,1,9,12) -178.6246 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -178.8443 -DE/DX = 0.0 ! ! D20 D(2,1,13,15) -59.9447 -DE/DX = 0.0 ! ! D21 D(2,1,13,16) 59.8564 -DE/DX = 0.0 ! ! D22 D(9,1,13,14) -52.6278 -DE/DX = 0.0 ! ! D23 D(9,1,13,15) 66.2718 -DE/DX = 0.0 ! ! D24 D(9,1,13,16) -173.927 -DE/DX = 0.0 ! ! D25 D(17,1,13,14) 62.5228 -DE/DX = 0.0 ! ! D26 D(17,1,13,15) -178.5776 -DE/DX = 0.0 ! ! D27 D(17,1,13,16) -58.7764 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -178.3578 -DE/DX = 0.0 ! ! D29 D(1,2,3,5) -58.9232 -DE/DX = 0.0 ! ! D30 D(1,2,3,6) 62.3639 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) 61.5252 -DE/DX = 0.0 ! ! D32 D(7,2,3,5) -179.0403 -DE/DX = 0.0 ! ! D33 D(7,2,3,6) -57.7532 -DE/DX = 0.0 ! ! D34 D(8,2,3,4) -54.3127 -DE/DX = 0.0 ! ! D35 D(8,2,3,5) 65.1219 -DE/DX = 0.0 ! ! D36 D(8,2,3,6) -173.5911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013258 0.055988 -0.014327 2 6 0 0.059876 -0.026928 1.513998 3 6 0 1.446069 0.014391 2.154639 4 1 0 1.356950 -0.081869 3.238806 5 1 0 2.072401 -0.803550 1.795671 6 1 0 1.964085 0.953871 1.952679 7 1 0 -0.532696 0.819509 1.886587 8 1 0 -0.466426 -0.929830 1.833068 9 6 0 -1.459807 0.015207 -0.490094 10 1 0 -1.520485 0.002490 -1.578375 11 1 0 -1.982323 -0.860200 -0.103525 12 1 0 -1.978208 0.910457 -0.129188 13 6 0 0.734517 1.245893 -0.599406 14 1 0 0.636550 1.273042 -1.684800 15 1 0 0.303676 2.168877 -0.194745 16 1 0 1.794647 1.227524 -0.352447 17 35 0 0.874837 -1.624779 -0.775208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532319 0.000000 3 C 2.614533 1.527633 0.000000 4 H 3.532613 2.158792 1.092074 0.000000 5 H 2.892209 2.175486 1.090953 1.765031 0.000000 6 H 2.930050 2.186417 1.091673 1.759401 1.767743 7 H 2.113352 1.098372 2.153040 2.492337 3.070687 8 H 2.142444 1.092717 2.156988 2.453535 2.542240 9 C 1.523325 2.515471 3.929215 4.674210 4.286208 10 H 2.172749 3.472920 4.768226 5.611771 4.994268 11 H 2.173608 2.735196 4.197391 4.788290 4.477828 12 H 2.145773 2.780744 4.212420 4.842662 4.801077 13 C 1.522288 2.557673 3.099624 4.108801 3.424404 14 H 2.166553 3.500683 4.120778 5.157194 4.299718 15 H 2.144132 2.792991 3.386219 4.238456 3.990672 16 H 2.180675 2.840193 2.806898 3.847491 2.969313 17 Br 2.047591 2.908222 3.405465 4.327276 2.952625 6 7 8 9 10 6 H 0.000000 7 H 2.501267 0.000000 8 H 3.077339 1.751412 0.000000 9 C 4.309439 2.674892 2.697588 0.000000 10 H 5.051306 3.694483 3.690285 1.090045 0.000000 11 H 4.805514 2.980501 2.460323 1.090319 1.769946 12 H 4.458445 2.482162 3.085870 1.095658 1.770327 13 C 2.847851 2.822728 3.477494 2.518252 2.754898 14 H 3.885289 3.785186 4.294717 2.721063 2.505679 15 H 2.973991 2.617681 3.782469 2.799179 3.152020 16 H 2.327489 3.255192 3.813542 3.475648 3.740816 17 Br 3.908614 3.878253 3.014141 2.867300 3.005104 11 12 13 14 15 11 H 0.000000 12 H 1.770849 0.000000 13 C 3.473146 2.773536 0.000000 14 H 3.729564 3.064042 1.090144 0.000000 15 H 3.795975 2.606706 1.096027 1.770195 0.000000 16 H 4.322737 3.792731 1.088670 1.765906 1.770313 17 Br 3.033002 3.870999 2.879471 3.046557 3.880076 16 17 16 H 0.000000 17 Br 3.026616 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.515385 0.628270 0.001822 2 6 0 -1.562085 -0.243027 -0.700505 3 6 0 -1.943235 -1.561709 -0.030085 4 1 0 -2.671566 -2.094083 -0.645502 5 1 0 -1.073297 -2.208098 0.094682 6 1 0 -2.396579 -1.407747 0.950999 7 1 0 -2.458646 0.384796 -0.792351 8 1 0 -1.219398 -0.434047 -1.720361 9 6 0 -0.259147 1.907031 -0.785346 10 1 0 0.534508 2.501000 -0.332011 11 1 0 0.016074 1.691336 -1.818072 12 1 0 -1.174579 2.509013 -0.793546 13 6 0 -0.843165 0.924531 1.458582 14 1 0 -0.081855 1.562391 1.907975 15 1 0 -1.802224 1.452996 1.505542 16 1 0 -0.924164 0.017281 2.054852 17 35 0 1.256852 -0.397298 -0.002258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6650221 1.7168220 1.3737891 ********************************************************************** 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79213 -62.44666 -56.26622 -56.26266 -56.26263 Alpha occ. eigenvalues -- -10.24501 -10.18270 -10.17492 -10.17463 -10.16357 Alpha occ. eigenvalues -- -8.66500 -6.49525 -6.48391 -6.48382 -2.60562 Alpha occ. eigenvalues -- -2.60247 -2.60241 -2.59337 -2.59337 -0.85070 Alpha occ. eigenvalues -- -0.75702 -0.73478 -0.70825 -0.64350 -0.54850 Alpha occ. eigenvalues -- -0.47903 -0.47079 -0.44884 -0.43380 -0.40934 Alpha occ. eigenvalues -- -0.39886 -0.37982 -0.36583 -0.35118 -0.34619 Alpha occ. eigenvalues -- -0.32657 -0.27319 -0.27175 Alpha virt. eigenvalues -- -0.02542 -0.00237 0.01662 0.02232 0.02705 Alpha virt. eigenvalues -- 0.04378 0.04969 0.05467 0.05727 0.05840 Alpha virt. eigenvalues -- 0.07700 0.08653 0.08751 0.09110 0.09304 Alpha virt. eigenvalues -- 0.09530 0.09864 0.11631 0.12306 0.12729 Alpha virt. eigenvalues -- 0.14051 0.15195 0.16535 0.16762 0.18259 Alpha virt. eigenvalues -- 0.18967 0.19354 0.20276 0.21134 0.21736 Alpha virt. eigenvalues -- 0.22223 0.24035 0.24102 0.24927 0.25183 Alpha virt. eigenvalues -- 0.25655 0.27047 0.28992 0.29506 0.32854 Alpha virt. eigenvalues -- 0.34846 0.35079 0.38152 0.38802 0.39260 Alpha virt. eigenvalues -- 0.39615 0.40093 0.42526 0.43112 0.45510 Alpha virt. eigenvalues -- 0.46483 0.47884 0.48875 0.49860 0.50599 Alpha virt. eigenvalues -- 0.52773 0.54759 0.55646 0.55842 0.57710 Alpha virt. eigenvalues -- 0.59295 0.59356 0.60587 0.61247 0.61990 Alpha virt. eigenvalues -- 0.63093 0.64134 0.64776 0.66295 0.68598 Alpha virt. eigenvalues -- 0.72340 0.73841 0.73974 0.74969 0.77705 Alpha virt. eigenvalues -- 0.78548 0.80789 0.84896 0.86743 0.88327 Alpha virt. eigenvalues -- 0.89596 0.94734 0.97159 0.98703 1.02337 Alpha virt. eigenvalues -- 1.04171 1.04989 1.08308 1.09479 1.11255 Alpha virt. eigenvalues -- 1.12372 1.18010 1.18830 1.21283 1.21870 Alpha virt. eigenvalues -- 1.24945 1.28140 1.28645 1.30009 1.32224 Alpha virt. eigenvalues -- 1.33700 1.38362 1.42856 1.43804 1.47574 Alpha virt. eigenvalues -- 1.48396 1.49219 1.51025 1.69844 1.71163 Alpha virt. eigenvalues -- 1.74754 1.76352 1.79912 1.81457 1.84376 Alpha virt. eigenvalues -- 1.91127 1.91909 1.92274 1.92954 1.95509 Alpha virt. eigenvalues -- 1.98163 2.02067 2.03601 2.08434 2.09704 Alpha virt. eigenvalues -- 2.11286 2.14395 2.18340 2.20229 2.23693 Alpha virt. eigenvalues -- 2.24429 2.26483 2.28019 2.30452 2.32000 Alpha virt. eigenvalues -- 2.32858 2.34274 2.35851 2.37394 2.37902 Alpha virt. eigenvalues -- 2.38947 2.40234 2.41796 2.43748 2.48273 Alpha virt. eigenvalues -- 2.50044 2.63185 2.66829 2.68854 2.69505 Alpha virt. eigenvalues -- 2.72816 2.74708 2.80456 2.83096 2.85125 Alpha virt. eigenvalues -- 2.88260 2.90250 2.96746 3.05098 3.12698 Alpha virt. eigenvalues -- 3.16621 3.19717 3.21091 3.25189 3.27383 Alpha virt. eigenvalues -- 3.29921 3.32608 3.35160 3.38266 3.40965 Alpha virt. eigenvalues -- 3.45790 3.50010 3.52575 3.54764 3.55962 Alpha virt. eigenvalues -- 3.57688 3.58674 3.60781 3.63102 3.63658 Alpha virt. eigenvalues -- 3.68145 3.68617 3.73424 3.78257 3.82719 Alpha virt. eigenvalues -- 3.89874 4.06278 4.19231 4.20813 4.23553 Alpha virt. eigenvalues -- 4.23816 4.25632 4.28005 4.34527 4.42554 Alpha virt. eigenvalues -- 4.50958 4.55645 6.27035 6.27318 6.37831 Alpha virt. eigenvalues -- 6.38397 6.42141 6.96938 7.63918 7.65977 Alpha virt. eigenvalues -- 7.82945 23.69009 23.91185 23.96993 24.01212 Alpha virt. eigenvalues -- 24.07063 48.15201 289.84703 289.86664 290.06050 Alpha virt. eigenvalues -- 1020.99360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967683 0.126670 0.071112 0.015868 0.004084 -0.022694 2 C 0.126670 5.359169 0.052442 -0.031287 -0.066217 -0.036114 3 C 0.071112 0.052442 5.258376 0.393752 0.448469 0.422125 4 H 0.015868 -0.031287 0.393752 0.568597 -0.026374 -0.030064 5 H 0.004084 -0.066217 0.448469 -0.026374 0.531262 -0.032150 6 H -0.022694 -0.036114 0.422125 -0.030064 -0.032150 0.579226 7 H -0.003124 0.407666 -0.039430 -0.004920 0.007029 -0.007359 8 H -0.041542 0.401803 -0.019545 -0.006744 -0.004737 0.007392 9 C 0.099822 0.100332 -0.096542 0.002487 -0.005490 0.002465 10 H -0.045291 0.023502 -0.000802 0.000013 0.000001 -0.000005 11 H -0.052007 0.000078 -0.000598 -0.000034 0.000045 0.000018 12 H 0.038741 -0.042864 0.002743 -0.000025 -0.000002 0.000035 13 C 0.246810 -0.094023 0.015870 -0.001737 -0.002885 0.004225 14 H -0.035104 0.019539 0.001076 0.000005 -0.000104 0.000115 15 H 0.010436 -0.012514 -0.005283 -0.000041 0.000071 0.000116 16 H -0.041692 -0.011731 0.005895 0.000114 0.000094 -0.001555 17 Br 0.337970 -0.068718 -0.025244 0.000216 0.004549 0.000288 7 8 9 10 11 12 1 C -0.003124 -0.041542 0.099822 -0.045291 -0.052007 0.038741 2 C 0.407666 0.401803 0.100332 0.023502 0.000078 -0.042864 3 C -0.039430 -0.019545 -0.096542 -0.000802 -0.000598 0.002743 4 H -0.004920 -0.006744 0.002487 0.000013 -0.000034 -0.000025 5 H 0.007029 -0.004737 -0.005490 0.000001 0.000045 -0.000002 6 H -0.007359 0.007392 0.002465 -0.000005 0.000018 0.000035 7 H 0.592072 -0.037903 -0.016525 -0.000140 -0.000320 0.002729 8 H -0.037903 0.582540 -0.013084 -0.000038 0.003616 0.000342 9 C -0.016525 -0.013084 5.415521 0.415272 0.414634 0.376946 10 H -0.000140 -0.000038 0.415272 0.537294 -0.023575 -0.030153 11 H -0.000320 0.003616 0.414634 -0.023575 0.543041 -0.030282 12 H 0.002729 0.000342 0.376946 -0.030153 -0.030282 0.560797 13 C -0.025036 0.020892 -0.104756 -0.007474 0.021522 -0.023871 14 H -0.000224 -0.000213 -0.003416 0.002381 0.000027 -0.000157 15 H 0.000551 -0.000074 -0.015908 0.000030 -0.000166 0.001417 16 H -0.000032 -0.000221 0.012527 -0.000062 -0.000349 -0.000110 17 Br 0.012145 -0.006334 -0.062218 -0.008488 -0.010548 0.014520 13 14 15 16 17 1 C 0.246810 -0.035104 0.010436 -0.041692 0.337970 2 C -0.094023 0.019539 -0.012514 -0.011731 -0.068718 3 C 0.015870 0.001076 -0.005283 0.005895 -0.025244 4 H -0.001737 0.000005 -0.000041 0.000114 0.000216 5 H -0.002885 -0.000104 0.000071 0.000094 0.004549 6 H 0.004225 0.000115 0.000116 -0.001555 0.000288 7 H -0.025036 -0.000224 0.000551 -0.000032 0.012145 8 H 0.020892 -0.000213 -0.000074 -0.000221 -0.006334 9 C -0.104756 -0.003416 -0.015908 0.012527 -0.062218 10 H -0.007474 0.002381 0.000030 -0.000062 -0.008488 11 H 0.021522 0.000027 -0.000166 -0.000349 -0.010548 12 H -0.023871 -0.000157 0.001417 -0.000110 0.014520 13 C 5.312807 0.404904 0.383151 0.422099 -0.098152 14 H 0.404904 0.540127 -0.029821 -0.023723 -0.009762 15 H 0.383151 -0.029821 0.557204 -0.030682 0.011889 16 H 0.422099 -0.023723 -0.030682 0.542663 -0.009366 17 Br -0.098152 -0.009762 0.011889 -0.009366 35.035816 Mulliken charges: 1 1 C 0.322257 2 C -0.127733 3 C -0.484416 4 H 0.120174 5 H 0.142352 6 H 0.113937 7 H 0.112821 8 H 0.113852 9 C -0.522067 10 H 0.137535 11 H 0.134898 12 H 0.129195 13 C -0.474345 14 H 0.134349 15 H 0.129624 16 H 0.136132 17 Br -0.118564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322257 2 C 0.098940 3 C -0.107954 9 C -0.120439 13 C -0.074240 17 Br -0.118564 Electronic spatial extent (au): = 995.4922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2887 Y= 1.1864 Z= -0.0135 Tot= 2.5780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0944 YY= -51.6780 ZZ= -52.2853 XY= -0.1242 XZ= 0.1171 YZ= 0.2592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7418 YY= 0.6746 ZZ= 0.0673 XY= -0.1242 XZ= 0.1171 YZ= 0.2592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7206 YYY= -9.7099 ZZZ= -0.5453 XYY= 12.9675 XXY= -4.5222 XXZ= -0.2688 XZZ= 11.3747 YZZ= -3.5528 YYZ= -0.0294 XYZ= -0.3712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.5509 YYYY= -458.6728 ZZZZ= -249.2010 XXXY= -24.8810 XXXZ= 1.7044 YYYX= -16.7849 YYYZ= 2.6859 ZZZX= -0.9014 ZZZY= -0.4386 XXYY= -169.5525 XXZZ= -142.3047 YYZZ= -118.4521 XXYZ= 2.6638 YYXZ= 2.6359 ZZXY= -2.1164 N-N= 4.447768930133D+02 E-N=-7.499545408803D+03 KE= 2.767554445260D+03 B after Tr= 0.003430 0.041248 0.089323 Rot= 0.999938 0.007129 0.006694 -0.005237 Ang= 1.27 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,2,B6,1,A5,3,D4,0 H,2,B7,1,A6,3,D5,0 C,1,B8,2,A7,3,D6,0 H,9,B9,1,A8,2,D7,0 H,9,B10,1,A9,2,D8,0 H,9,B11,1,A10,2,D9,0 C,1,B12,2,A11,3,D10,0 H,13,B13,1,A12,2,D11,0 H,13,B14,1,A13,2,D12,0 H,13,B15,1,A14,2,D13,0 Br,1,B16,2,A15,3,D14,0 Variables: B1=1.53231922 B2=1.52763276 B3=1.09207422 B4=1.09095266 B5=1.09167301 B6=1.09837152 B7=1.09271701 B8=1.52332542 B9=1.09004543 B10=1.09031892 B11=1.09565783 B12=1.52228759 B13=1.09014369 B14=1.09602666 B15=1.08866967 B16=2.04759135 A1=117.39488727 A2=109.87066545 A3=111.26550468 A4=112.10312156 A5=105.71702544 A6=108.23770965 A7=110.8167506 A8=111.40679595 A9=111.4593029 A10=108.9379117 A11=113.71527434 A12=110.97679838 A13=108.85962465 A14=112.20771995 A15=107.78893013 D1=-178.35777757 D2=-58.92319373 D3=62.36387271 D4=121.8568025 D5=-124.77410327 D6=-179.46598346 D7=-175.97883401 D8=-54.57766899 D9=64.75446467 D10=-52.86298415 D11=-178.84431994 D12=-59.94471784 D13=59.85642838 D14=65.08830908 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H11Br1\ESSELMAN\08-Ap r-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H11Br 2-bromo-2-methylbut ane\\0,1\C,-0.0132584182,0.0559875968,-0.0143274405\C,0.0598755597,-0. 026928102,1.5139979802\C,1.4460694939,0.0143909586,2.1546390328\H,1.35 69503139,-0.0818686419,3.2388059784\H,2.072401049,-0.8035504343,1.7956 705489\H,1.9640846337,0.9538708775,1.9526792548\H,-0.5326961432,0.8195 092871,1.8865869293\H,-0.4664255047,-0.9298299444,1.8330683666\C,-1.45 9807367,0.0152068637,-0.4900935579\H,-1.5204850243,0.0024895204,-1.578 3745564\H,-1.9823229428,-0.8602002863,-0.1035251271\H,-1.9782084306,0. 9104574834,-0.1291881109\C,0.7345166191,1.2458929206,-0.5994063415\H,0 .6365497022,1.2730421777,-1.6847996677\H,0.3036763466,2.1688772101,-0. 1947446328\H,1.7946465328,1.2275235311,-0.3524472693\Br,0.8748371488,- 1.6247792839,-0.7752080535\\Version=ES64L-G16RevC.01\State=1-A\HF=-277 1.3777162\RMSD=7.095e-09\RMSF=1.205e-05\Dipole=-0.416671,0.8250011,0.4 177183\Quadrupole=0.1154995,-0.0468408,-0.0686588,-0.22305,0.1099944,- 0.5102634\PG=C01 [X(C5H11Br1)]\\@ The archive entry for this job was punched. MOST BUREAUCRACIES FUNCTION LIKE A SEPTIC TANK. THE LARGE CHUNKS RISE TO THE TOP. Job cpu time: 0 days 0 hours 28 minutes 50.7 seconds. Elapsed time: 0 days 0 hours 28 minutes 56.1 seconds. File lengths (MBytes): RWF= 44 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 08:34:41 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" ------------------------------ C5H11Br 2-bromo-2-methylbutane ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0132584182,0.0559875968,-0.0143274405 C,0,0.0598755597,-0.026928102,1.5139979802 C,0,1.4460694939,0.0143909586,2.1546390328 H,0,1.3569503139,-0.0818686419,3.2388059784 H,0,2.072401049,-0.8035504343,1.7956705489 H,0,1.9640846337,0.9538708775,1.9526792548 H,0,-0.5326961432,0.8195092871,1.8865869293 H,0,-0.4664255047,-0.9298299444,1.8330683666 C,0,-1.459807367,0.0152068637,-0.4900935579 H,0,-1.5204850243,0.0024895204,-1.5783745564 H,0,-1.9823229428,-0.8602002863,-0.1035251271 H,0,-1.9782084306,0.9104574834,-0.1291881109 C,0,0.7345166191,1.2458929206,-0.5994063415 H,0,0.6365497022,1.2730421777,-1.6847996677 H,0,0.3036763466,2.1688772101,-0.1947446328 H,0,1.7946465328,1.2275235311,-0.3524472693 Br,0,0.8748371488,-1.6247792839,-0.7752080535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 calculate D2E/DX2 analytically ! ! R2 R(1,9) 1.5233 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.5223 calculate D2E/DX2 analytically ! ! R4 R(1,17) 2.0476 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5276 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.0984 calculate D2E/DX2 analytically ! ! R7 R(2,8) 1.0927 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.0921 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.091 calculate D2E/DX2 analytically ! ! R10 R(3,6) 1.0917 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.09 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.0903 calculate D2E/DX2 analytically ! ! R13 R(9,12) 1.0957 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0901 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.096 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0887 calculate D2E/DX2 analytically ! ! A1 A(2,1,9) 110.8168 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 113.7153 calculate D2E/DX2 analytically ! ! A3 A(2,1,17) 107.7889 calculate D2E/DX2 analytically ! ! A4 A(9,1,13) 111.5522 calculate D2E/DX2 analytically ! ! A5 A(9,1,17) 105.8926 calculate D2E/DX2 analytically ! ! A6 A(13,1,17) 106.6036 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 117.3949 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 105.717 calculate D2E/DX2 analytically ! ! A9 A(1,2,8) 108.2377 calculate D2E/DX2 analytically ! ! A10 A(3,2,7) 109.0533 calculate D2E/DX2 analytically ! ! A11 A(3,2,8) 109.6909 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 106.1328 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 109.8707 calculate D2E/DX2 analytically ! ! A14 A(2,3,5) 111.2655 calculate D2E/DX2 analytically ! ! A15 A(2,3,6) 112.1031 calculate D2E/DX2 analytically ! ! A16 A(4,3,5) 107.9041 calculate D2E/DX2 analytically ! ! A17 A(4,3,6) 107.3519 calculate D2E/DX2 analytically ! ! A18 A(5,3,6) 108.1754 calculate D2E/DX2 analytically ! ! A19 A(1,9,10) 111.4068 calculate D2E/DX2 analytically ! ! A20 A(1,9,11) 111.4593 calculate D2E/DX2 analytically ! ! A21 A(1,9,12) 108.9379 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5377 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 108.1833 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 108.2102 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 110.9768 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 108.8596 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 112.2077 calculate D2E/DX2 analytically ! ! A28 A(14,13,15) 108.1377 calculate D2E/DX2 analytically ! ! A29 A(14,13,16) 108.2876 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 108.2549 calculate D2E/DX2 analytically ! ! D1 D(9,1,2,3) -179.466 calculate D2E/DX2 analytically ! ! D2 D(9,1,2,7) -57.6092 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,8) 55.7599 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,3) -52.863 calculate D2E/DX2 analytically ! ! D5 D(13,1,2,7) 68.9938 calculate D2E/DX2 analytically ! ! D6 D(13,1,2,8) -177.6371 calculate D2E/DX2 analytically ! ! D7 D(17,1,2,3) 65.0883 calculate D2E/DX2 analytically ! ! D8 D(17,1,2,7) -173.0549 calculate D2E/DX2 analytically ! ! D9 D(17,1,2,8) -59.6858 calculate D2E/DX2 analytically ! ! D10 D(2,1,9,10) -175.9788 calculate D2E/DX2 analytically ! ! D11 D(2,1,9,11) -54.5777 calculate D2E/DX2 analytically ! ! D12 D(2,1,9,12) 64.7545 calculate D2E/DX2 analytically ! ! D13 D(13,1,9,10) 56.2297 calculate D2E/DX2 analytically ! ! D14 D(13,1,9,11) 177.6309 calculate D2E/DX2 analytically ! ! D15 D(13,1,9,12) -63.037 calculate D2E/DX2 analytically ! ! D16 D(17,1,9,10) -59.3579 calculate D2E/DX2 analytically ! ! D17 D(17,1,9,11) 62.0433 calculate D2E/DX2 analytically ! ! D18 D(17,1,9,12) -178.6246 calculate D2E/DX2 analytically ! ! D19 D(2,1,13,14) -178.8443 calculate D2E/DX2 analytically ! ! D20 D(2,1,13,15) -59.9447 calculate D2E/DX2 analytically ! ! D21 D(2,1,13,16) 59.8564 calculate D2E/DX2 analytically ! ! D22 D(9,1,13,14) -52.6278 calculate D2E/DX2 analytically ! ! D23 D(9,1,13,15) 66.2718 calculate D2E/DX2 analytically ! ! D24 D(9,1,13,16) -173.927 calculate D2E/DX2 analytically ! ! D25 D(17,1,13,14) 62.5228 calculate D2E/DX2 analytically ! ! D26 D(17,1,13,15) -178.5776 calculate D2E/DX2 analytically ! ! D27 D(17,1,13,16) -58.7764 calculate D2E/DX2 analytically ! ! D28 D(1,2,3,4) -178.3578 calculate D2E/DX2 analytically ! ! D29 D(1,2,3,5) -58.9232 calculate D2E/DX2 analytically ! ! D30 D(1,2,3,6) 62.3639 calculate D2E/DX2 analytically ! ! D31 D(7,2,3,4) 61.5252 calculate D2E/DX2 analytically ! ! D32 D(7,2,3,5) -179.0403 calculate D2E/DX2 analytically ! ! D33 D(7,2,3,6) -57.7532 calculate D2E/DX2 analytically ! ! D34 D(8,2,3,4) -54.3127 calculate D2E/DX2 analytically ! ! D35 D(8,2,3,5) 65.1219 calculate D2E/DX2 analytically ! ! D36 D(8,2,3,6) -173.5911 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013258 0.055988 -0.014327 2 6 0 0.059876 -0.026928 1.513998 3 6 0 1.446069 0.014391 2.154639 4 1 0 1.356950 -0.081869 3.238806 5 1 0 2.072401 -0.803550 1.795671 6 1 0 1.964085 0.953871 1.952679 7 1 0 -0.532696 0.819509 1.886587 8 1 0 -0.466426 -0.929830 1.833068 9 6 0 -1.459807 0.015207 -0.490094 10 1 0 -1.520485 0.002490 -1.578375 11 1 0 -1.982323 -0.860200 -0.103525 12 1 0 -1.978208 0.910457 -0.129188 13 6 0 0.734517 1.245893 -0.599406 14 1 0 0.636550 1.273042 -1.684800 15 1 0 0.303676 2.168877 -0.194745 16 1 0 1.794647 1.227524 -0.352447 17 35 0 0.874837 -1.624779 -0.775208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532319 0.000000 3 C 2.614533 1.527633 0.000000 4 H 3.532613 2.158792 1.092074 0.000000 5 H 2.892209 2.175486 1.090953 1.765031 0.000000 6 H 2.930050 2.186417 1.091673 1.759401 1.767743 7 H 2.113352 1.098372 2.153040 2.492337 3.070687 8 H 2.142444 1.092717 2.156988 2.453535 2.542240 9 C 1.523325 2.515471 3.929215 4.674210 4.286208 10 H 2.172749 3.472920 4.768226 5.611771 4.994268 11 H 2.173608 2.735196 4.197391 4.788290 4.477828 12 H 2.145773 2.780744 4.212420 4.842662 4.801077 13 C 1.522288 2.557673 3.099624 4.108801 3.424404 14 H 2.166553 3.500683 4.120778 5.157194 4.299718 15 H 2.144132 2.792991 3.386219 4.238456 3.990672 16 H 2.180675 2.840193 2.806898 3.847491 2.969313 17 Br 2.047591 2.908222 3.405465 4.327276 2.952625 6 7 8 9 10 6 H 0.000000 7 H 2.501267 0.000000 8 H 3.077339 1.751412 0.000000 9 C 4.309439 2.674892 2.697588 0.000000 10 H 5.051306 3.694483 3.690285 1.090045 0.000000 11 H 4.805514 2.980501 2.460323 1.090319 1.769946 12 H 4.458445 2.482162 3.085870 1.095658 1.770327 13 C 2.847851 2.822728 3.477494 2.518252 2.754898 14 H 3.885289 3.785186 4.294717 2.721063 2.505679 15 H 2.973991 2.617681 3.782469 2.799179 3.152020 16 H 2.327489 3.255192 3.813542 3.475648 3.740816 17 Br 3.908614 3.878253 3.014141 2.867300 3.005104 11 12 13 14 15 11 H 0.000000 12 H 1.770849 0.000000 13 C 3.473146 2.773536 0.000000 14 H 3.729564 3.064042 1.090144 0.000000 15 H 3.795975 2.606706 1.096027 1.770195 0.000000 16 H 4.322737 3.792731 1.088670 1.765906 1.770313 17 Br 3.033002 3.870999 2.879471 3.046557 3.880076 16 17 16 H 0.000000 17 Br 3.026616 0.000000 Stoichiometry C5H11Br Framework group C1[X(C5H11Br)] Deg. of freedom 45 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 -0.515385 0.628270 0.001822 2 6 0 -1.562085 -0.243027 -0.700505 3 6 0 -1.943235 -1.561709 -0.030085 4 1 0 -2.671566 -2.094083 -0.645502 5 1 0 -1.073297 -2.208098 0.094682 6 1 0 -2.396579 -1.407747 0.950999 7 1 0 -2.458646 0.384796 -0.792351 8 1 0 -1.219398 -0.434047 -1.720361 9 6 0 -0.259147 1.907031 -0.785346 10 1 0 0.534508 2.501000 -0.332011 11 1 0 0.016074 1.691336 -1.818072 12 1 0 -1.174579 2.509013 -0.793546 13 6 0 -0.843165 0.924531 1.458582 14 1 0 -0.081855 1.562391 1.907975 15 1 0 -1.802224 1.452996 1.505542 16 1 0 -0.924164 0.017281 2.054852 17 35 0 1.256852 -0.397298 -0.002258 --------------------------------------------------------------------- Rotational constants (GHZ): 2.6650221 1.7168220 1.3737891 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 268 symmetry adapted cartesian basis functions of A symmetry. There are 254 symmetry adapted basis functions of A symmetry. 254 basis functions, 398 primitive gaussians, 268 cartesian basis functions 38 alpha electrons 38 beta electrons nuclear repulsion energy 444.7768930133 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 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= 254 RedAO= T EigKep= 1.88D-05 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Initial guess from the checkpoint file: "/scratch/webmo-1704971/240740/Gau-43337.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. 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) = -2771.37771617 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0014 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 254 NBasis= 254 NAE= 38 NBE= 38 NFC= 0 NFV= 0 NROrb= 254 NOA= 38 NOB= 38 NVA= 216 NVB= 216 **** Warning!!: The largest alpha MO coefficient is 0.50862145D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.52D-14 1.85D-09 XBig12= 7.98D+01 5.65D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.52D-14 1.85D-09 XBig12= 1.11D+01 8.05D-01. 51 vectors produced by pass 2 Test12= 1.52D-14 1.85D-09 XBig12= 3.61D-01 9.10D-02. 51 vectors produced by pass 3 Test12= 1.52D-14 1.85D-09 XBig12= 1.38D-03 3.62D-03. 51 vectors produced by pass 4 Test12= 1.52D-14 1.85D-09 XBig12= 2.09D-06 1.59D-04. 30 vectors produced by pass 5 Test12= 1.52D-14 1.85D-09 XBig12= 2.71D-09 6.29D-06. 4 vectors produced by pass 6 Test12= 1.52D-14 1.85D-09 XBig12= 2.96D-12 2.90D-07. 3 vectors produced by pass 7 Test12= 1.52D-14 1.85D-09 XBig12= 3.82D-15 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 292 with 54 vectors. Isotropic polarizability for W= 0.000000 84.82 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) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -482.79213 -62.44666 -56.26622 -56.26266 -56.26263 Alpha occ. eigenvalues -- -10.24501 -10.18270 -10.17492 -10.17463 -10.16357 Alpha occ. eigenvalues -- -8.66500 -6.49525 -6.48391 -6.48382 -2.60562 Alpha occ. eigenvalues -- -2.60247 -2.60241 -2.59337 -2.59337 -0.85070 Alpha occ. eigenvalues -- -0.75702 -0.73478 -0.70825 -0.64350 -0.54850 Alpha occ. eigenvalues -- -0.47903 -0.47079 -0.44884 -0.43380 -0.40934 Alpha occ. eigenvalues -- -0.39886 -0.37982 -0.36583 -0.35118 -0.34619 Alpha occ. eigenvalues -- -0.32657 -0.27319 -0.27175 Alpha virt. eigenvalues -- -0.02542 -0.00237 0.01662 0.02232 0.02705 Alpha virt. eigenvalues -- 0.04378 0.04969 0.05467 0.05727 0.05840 Alpha virt. eigenvalues -- 0.07700 0.08653 0.08751 0.09110 0.09304 Alpha virt. eigenvalues -- 0.09530 0.09864 0.11631 0.12306 0.12729 Alpha virt. eigenvalues -- 0.14051 0.15195 0.16535 0.16762 0.18259 Alpha virt. eigenvalues -- 0.18967 0.19354 0.20276 0.21134 0.21736 Alpha virt. eigenvalues -- 0.22223 0.24035 0.24102 0.24927 0.25183 Alpha virt. eigenvalues -- 0.25655 0.27047 0.28992 0.29506 0.32854 Alpha virt. eigenvalues -- 0.34846 0.35079 0.38152 0.38802 0.39260 Alpha virt. eigenvalues -- 0.39615 0.40093 0.42526 0.43112 0.45510 Alpha virt. eigenvalues -- 0.46483 0.47884 0.48875 0.49860 0.50599 Alpha virt. eigenvalues -- 0.52773 0.54759 0.55646 0.55842 0.57710 Alpha virt. eigenvalues -- 0.59295 0.59356 0.60587 0.61247 0.61990 Alpha virt. eigenvalues -- 0.63093 0.64134 0.64776 0.66295 0.68598 Alpha virt. eigenvalues -- 0.72340 0.73841 0.73974 0.74969 0.77705 Alpha virt. eigenvalues -- 0.78548 0.80789 0.84896 0.86743 0.88327 Alpha virt. eigenvalues -- 0.89596 0.94734 0.97159 0.98703 1.02337 Alpha virt. eigenvalues -- 1.04171 1.04989 1.08308 1.09479 1.11255 Alpha virt. eigenvalues -- 1.12372 1.18010 1.18830 1.21283 1.21870 Alpha virt. eigenvalues -- 1.24945 1.28140 1.28645 1.30009 1.32224 Alpha virt. eigenvalues -- 1.33700 1.38362 1.42856 1.43804 1.47574 Alpha virt. eigenvalues -- 1.48396 1.49219 1.51025 1.69844 1.71163 Alpha virt. eigenvalues -- 1.74754 1.76352 1.79912 1.81457 1.84376 Alpha virt. eigenvalues -- 1.91127 1.91909 1.92274 1.92954 1.95509 Alpha virt. eigenvalues -- 1.98163 2.02067 2.03601 2.08434 2.09704 Alpha virt. eigenvalues -- 2.11286 2.14395 2.18339 2.20229 2.23693 Alpha virt. eigenvalues -- 2.24429 2.26483 2.28019 2.30452 2.32000 Alpha virt. eigenvalues -- 2.32858 2.34274 2.35851 2.37394 2.37902 Alpha virt. eigenvalues -- 2.38947 2.40234 2.41796 2.43747 2.48273 Alpha virt. eigenvalues -- 2.50044 2.63185 2.66829 2.68854 2.69505 Alpha virt. eigenvalues -- 2.72816 2.74708 2.80456 2.83096 2.85125 Alpha virt. eigenvalues -- 2.88260 2.90250 2.96746 3.05098 3.12698 Alpha virt. eigenvalues -- 3.16621 3.19717 3.21091 3.25189 3.27383 Alpha virt. eigenvalues -- 3.29921 3.32608 3.35160 3.38266 3.40965 Alpha virt. eigenvalues -- 3.45790 3.50010 3.52575 3.54764 3.55962 Alpha virt. eigenvalues -- 3.57688 3.58674 3.60780 3.63102 3.63658 Alpha virt. eigenvalues -- 3.68145 3.68617 3.73424 3.78257 3.82719 Alpha virt. eigenvalues -- 3.89874 4.06278 4.19231 4.20813 4.23553 Alpha virt. eigenvalues -- 4.23816 4.25632 4.28005 4.34527 4.42554 Alpha virt. eigenvalues -- 4.50958 4.55645 6.27035 6.27318 6.37831 Alpha virt. eigenvalues -- 6.38397 6.42141 6.96938 7.63918 7.65977 Alpha virt. eigenvalues -- 7.82945 23.69009 23.91185 23.96993 24.01212 Alpha virt. eigenvalues -- 24.07063 48.15201 289.84703 289.86664 290.06050 Alpha virt. eigenvalues -- 1020.99360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967684 0.126670 0.071112 0.015868 0.004084 -0.022694 2 C 0.126670 5.359170 0.052442 -0.031287 -0.066217 -0.036114 3 C 0.071112 0.052442 5.258376 0.393752 0.448469 0.422125 4 H 0.015868 -0.031287 0.393752 0.568596 -0.026374 -0.030064 5 H 0.004084 -0.066217 0.448469 -0.026374 0.531262 -0.032150 6 H -0.022694 -0.036114 0.422125 -0.030064 -0.032150 0.579225 7 H -0.003124 0.407666 -0.039430 -0.004920 0.007029 -0.007359 8 H -0.041542 0.401803 -0.019545 -0.006744 -0.004737 0.007392 9 C 0.099822 0.100332 -0.096542 0.002487 -0.005490 0.002465 10 H -0.045291 0.023502 -0.000802 0.000013 0.000001 -0.000005 11 H -0.052007 0.000078 -0.000598 -0.000034 0.000045 0.000018 12 H 0.038741 -0.042864 0.002743 -0.000025 -0.000002 0.000035 13 C 0.246810 -0.094023 0.015870 -0.001737 -0.002885 0.004225 14 H -0.035104 0.019539 0.001076 0.000005 -0.000104 0.000115 15 H 0.010436 -0.012514 -0.005283 -0.000041 0.000071 0.000116 16 H -0.041692 -0.011731 0.005895 0.000114 0.000094 -0.001555 17 Br 0.337971 -0.068718 -0.025244 0.000216 0.004549 0.000288 7 8 9 10 11 12 1 C -0.003124 -0.041542 0.099822 -0.045291 -0.052007 0.038741 2 C 0.407666 0.401803 0.100332 0.023502 0.000078 -0.042864 3 C -0.039430 -0.019545 -0.096542 -0.000802 -0.000598 0.002743 4 H -0.004920 -0.006744 0.002487 0.000013 -0.000034 -0.000025 5 H 0.007029 -0.004737 -0.005490 0.000001 0.000045 -0.000002 6 H -0.007359 0.007392 0.002465 -0.000005 0.000018 0.000035 7 H 0.592072 -0.037903 -0.016525 -0.000140 -0.000320 0.002729 8 H -0.037903 0.582540 -0.013084 -0.000038 0.003616 0.000342 9 C -0.016525 -0.013084 5.415521 0.415272 0.414634 0.376946 10 H -0.000140 -0.000038 0.415272 0.537294 -0.023575 -0.030153 11 H -0.000320 0.003616 0.414634 -0.023575 0.543041 -0.030282 12 H 0.002729 0.000342 0.376946 -0.030153 -0.030282 0.560797 13 C -0.025036 0.020892 -0.104756 -0.007474 0.021522 -0.023871 14 H -0.000224 -0.000213 -0.003416 0.002381 0.000027 -0.000157 15 H 0.000551 -0.000074 -0.015908 0.000030 -0.000166 0.001417 16 H -0.000032 -0.000221 0.012527 -0.000062 -0.000349 -0.000110 17 Br 0.012145 -0.006334 -0.062218 -0.008488 -0.010548 0.014520 13 14 15 16 17 1 C 0.246810 -0.035104 0.010436 -0.041692 0.337971 2 C -0.094023 0.019539 -0.012514 -0.011731 -0.068718 3 C 0.015870 0.001076 -0.005283 0.005895 -0.025244 4 H -0.001737 0.000005 -0.000041 0.000114 0.000216 5 H -0.002885 -0.000104 0.000071 0.000094 0.004549 6 H 0.004225 0.000115 0.000116 -0.001555 0.000288 7 H -0.025036 -0.000224 0.000551 -0.000032 0.012145 8 H 0.020892 -0.000213 -0.000074 -0.000221 -0.006334 9 C -0.104756 -0.003416 -0.015908 0.012527 -0.062218 10 H -0.007474 0.002381 0.000030 -0.000062 -0.008488 11 H 0.021522 0.000027 -0.000166 -0.000349 -0.010548 12 H -0.023871 -0.000157 0.001417 -0.000110 0.014520 13 C 5.312808 0.404904 0.383151 0.422099 -0.098152 14 H 0.404904 0.540127 -0.029821 -0.023723 -0.009762 15 H 0.383151 -0.029821 0.557204 -0.030682 0.011889 16 H 0.422099 -0.023723 -0.030682 0.542663 -0.009366 17 Br -0.098152 -0.009762 0.011889 -0.009366 35.035816 Mulliken charges: 1 1 C 0.322257 2 C -0.127734 3 C -0.484417 4 H 0.120174 5 H 0.142352 6 H 0.113937 7 H 0.112822 8 H 0.113852 9 C -0.522067 10 H 0.137535 11 H 0.134898 12 H 0.129195 13 C -0.474346 14 H 0.134349 15 H 0.129624 16 H 0.136132 17 Br -0.118564 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322257 2 C 0.098940 3 C -0.107954 9 C -0.120439 13 C -0.074240 17 Br -0.118564 APT charges: 1 1 C 0.491666 2 C 0.022133 3 C 0.043109 4 H -0.019209 5 H 0.012171 6 H -0.014547 7 H -0.043756 8 H -0.018694 9 C -0.033406 10 H 0.003524 11 H 0.006824 12 H -0.016926 13 C -0.044128 14 H 0.007071 15 H -0.015967 16 H 0.012381 17 Br -0.392246 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.491666 2 C -0.040317 3 C 0.021524 9 C -0.039984 13 C -0.040643 17 Br -0.392246 Electronic spatial extent (au): = 995.4922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2887 Y= 1.1864 Z= -0.0135 Tot= 2.5780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -53.0944 YY= -51.6780 ZZ= -52.2853 XY= -0.1242 XZ= 0.1171 YZ= 0.2592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7418 YY= 0.6746 ZZ= 0.0673 XY= -0.1242 XZ= 0.1171 YZ= 0.2592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.7206 YYY= -9.7099 ZZZ= -0.5453 XYY= 12.9675 XXY= -4.5222 XXZ= -0.2688 XZZ= 11.3747 YZZ= -3.5528 YYZ= -0.0294 XYZ= -0.3712 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.5508 YYYY= -458.6728 ZZZZ= -249.2010 XXXY= -24.8810 XXXZ= 1.7044 YYYX= -16.7849 YYYZ= 2.6859 ZZZX= -0.9014 ZZZY= -0.4386 XXYY= -169.5524 XXZZ= -142.3047 YYZZ= -118.4521 XXYZ= 2.6638 YYXZ= 2.6359 ZZXY= -2.1164 N-N= 4.447768930133D+02 E-N=-7.499545417776D+03 KE= 2.767554449492D+03 Exact polarizability: 92.612 -3.702 85.509 -0.132 -0.281 76.354 Approx polarizability: 138.166 -14.405 120.747 0.227 0.138 111.647 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 --- -4.1140 -0.0116 -0.0049 0.0018 5.0251 7.2504 Low frequencies --- 107.5300 187.1866 236.1129 Diagonal vibrational polarizability: 7.1303956 2.6050977 0.7429269 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 -- 107.5287 187.1865 236.1126 Red. masses -- 1.9894 1.8713 1.3171 Frc consts -- 0.0136 0.0386 0.0433 IR Inten -- 0.2228 0.4628 0.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.01 0.01 0.05 0.01 0.01 0.01 -0.02 2 6 -0.04 0.05 0.06 0.08 -0.01 -0.02 0.04 -0.01 -0.03 3 6 0.19 -0.09 -0.09 0.17 0.01 0.07 0.05 0.04 0.07 4 1 0.00 0.03 0.02 0.53 -0.29 -0.09 -0.24 0.16 0.31 5 1 0.23 -0.10 -0.50 0.29 0.26 0.49 -0.01 -0.10 -0.21 6 1 0.49 -0.31 0.08 -0.22 0.07 -0.12 0.39 0.11 0.22 7 1 -0.11 -0.01 0.30 0.04 -0.08 -0.11 0.04 -0.02 -0.09 8 1 -0.19 0.23 -0.03 0.16 -0.05 0.02 0.07 -0.08 -0.01 9 6 0.02 0.01 -0.04 0.04 0.07 0.05 0.03 0.04 0.04 10 1 0.01 0.02 -0.04 0.02 0.05 0.10 0.10 -0.04 0.03 11 1 0.04 -0.03 -0.02 0.08 0.10 0.05 -0.06 0.10 0.01 12 1 0.02 0.01 -0.08 0.04 0.07 0.04 0.07 0.10 0.15 13 6 0.04 0.10 0.01 -0.04 0.03 -0.00 -0.09 -0.02 -0.03 14 1 0.10 0.05 -0.02 -0.05 0.01 0.04 -0.31 0.28 -0.07 15 1 0.08 0.18 0.00 -0.04 0.04 -0.04 -0.27 -0.36 -0.07 16 1 -0.03 0.12 0.03 -0.09 0.02 -0.02 0.23 -0.01 0.03 17 35 -0.04 -0.02 0.01 -0.05 -0.02 -0.02 -0.01 -0.01 -0.01 4 5 6 A A A Frequencies -- 253.2492 278.7715 287.1440 Red. masses -- 1.3714 1.6849 3.9541 Frc consts -- 0.0518 0.0771 0.1921 IR Inten -- 0.0678 0.1833 6.8057 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.02 -0.02 -0.03 0.04 -0.07 0.06 0.05 2 6 -0.02 -0.01 0.03 -0.06 0.00 0.06 -0.05 0.05 0.05 3 6 -0.01 -0.00 0.05 -0.02 -0.05 -0.01 -0.02 0.00 -0.03 4 1 -0.11 0.04 0.13 0.09 -0.10 -0.10 0.07 -0.02 -0.13 5 1 -0.03 -0.05 -0.06 0.02 0.02 0.06 0.01 0.06 0.02 6 1 0.11 0.00 0.11 -0.14 -0.12 -0.05 -0.13 -0.07 -0.07 7 1 -0.02 -0.01 0.05 -0.06 0.01 0.14 -0.07 0.04 0.10 8 1 -0.05 -0.02 0.02 -0.12 0.05 0.03 -0.07 0.12 0.03 9 6 0.09 -0.03 0.04 0.15 -0.08 0.01 -0.19 0.09 0.05 10 1 -0.18 0.12 0.33 0.49 -0.38 -0.20 -0.18 0.12 -0.02 11 1 0.56 -0.05 0.17 -0.20 -0.16 -0.07 -0.32 0.15 0.01 12 1 0.01 -0.16 -0.38 0.36 0.24 0.28 -0.23 0.03 0.21 13 6 -0.11 0.00 -0.00 -0.10 0.02 0.01 -0.20 0.20 -0.01 14 1 -0.04 -0.17 0.11 -0.15 0.06 0.05 -0.26 0.25 0.02 15 1 -0.01 0.20 -0.12 -0.12 -0.00 -0.09 -0.19 0.24 -0.23 16 1 -0.38 0.00 -0.04 -0.13 0.04 0.04 -0.33 0.28 0.10 17 35 0.01 0.01 -0.02 0.01 0.03 -0.02 0.10 -0.08 -0.02 7 8 9 A A A Frequencies -- 292.7040 313.8809 388.2280 Red. masses -- 1.1299 2.4449 2.3534 Frc consts -- 0.0570 0.1419 0.2090 IR Inten -- 0.0835 1.1145 0.1084 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.02 0.05 -0.02 0.11 -0.04 -0.05 -0.12 2 6 -0.05 0.05 0.04 0.17 -0.10 0.01 -0.12 -0.08 -0.04 3 6 -0.01 0.00 -0.03 -0.07 -0.08 -0.08 -0.06 -0.11 0.02 4 1 0.15 -0.08 -0.15 -0.15 0.11 -0.16 -0.01 -0.18 0.02 5 1 0.05 0.10 0.09 -0.21 -0.27 -0.09 -0.02 -0.05 0.07 6 1 -0.17 -0.06 -0.10 -0.10 -0.07 -0.09 -0.10 -0.10 0.00 7 1 -0.05 0.06 0.15 0.19 -0.11 -0.26 -0.13 -0.09 0.05 8 1 -0.12 0.12 0.00 0.42 -0.17 0.11 -0.22 -0.09 -0.07 9 6 0.02 -0.03 -0.03 0.01 -0.05 0.06 0.06 0.10 0.14 10 1 -0.14 0.09 0.09 -0.03 0.01 0.07 0.01 -0.06 0.43 11 1 0.27 -0.10 0.05 0.07 -0.08 0.08 0.19 0.41 0.11 12 1 -0.04 -0.13 -0.29 -0.01 -0.09 -0.00 0.08 0.14 0.21 13 6 0.00 -0.00 0.02 0.03 0.18 0.08 0.10 0.08 -0.13 14 1 -0.22 0.35 -0.09 -0.02 0.35 -0.07 0.14 0.17 -0.33 15 1 -0.22 -0.41 0.07 -0.02 0.09 -0.00 0.09 0.06 -0.08 16 1 0.43 0.01 0.10 0.14 0.29 0.27 0.21 0.16 0.02 17 35 0.01 -0.00 -0.00 -0.03 0.01 -0.03 0.01 0.01 0.01 10 11 12 A A A Frequencies -- 476.5500 498.1876 765.1620 Red. masses -- 2.5598 2.6830 2.3388 Frc consts -- 0.3425 0.3923 0.8068 IR Inten -- 5.0775 18.4300 7.9111 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.04 -0.04 -0.17 0.21 0.00 0.16 -0.05 0.01 2 6 0.10 -0.01 0.18 -0.02 -0.07 0.01 -0.07 -0.06 -0.17 3 6 -0.07 -0.10 0.02 -0.05 -0.11 0.02 -0.03 -0.07 -0.01 4 1 -0.04 0.13 -0.22 -0.08 -0.02 -0.03 -0.12 -0.31 0.29 5 1 -0.19 -0.26 0.03 -0.08 -0.17 -0.05 -0.02 -0.02 0.20 6 1 -0.24 -0.24 -0.03 -0.04 -0.17 0.03 0.08 0.31 -0.02 7 1 0.11 0.03 0.37 -0.09 -0.21 -0.27 -0.07 -0.02 0.22 8 1 -0.12 0.02 0.10 0.20 -0.17 0.10 -0.31 0.15 -0.29 9 6 0.01 0.14 -0.06 0.07 0.16 -0.11 0.04 0.10 -0.06 10 1 -0.04 0.23 -0.09 0.15 0.04 -0.09 -0.00 0.26 -0.19 11 1 -0.05 0.22 -0.09 0.14 -0.01 -0.05 -0.05 0.11 -0.09 12 1 -0.07 0.00 0.05 0.19 0.36 -0.28 -0.06 -0.06 0.01 13 6 -0.03 -0.06 -0.10 -0.01 -0.02 0.10 -0.02 0.03 0.18 14 1 -0.19 -0.06 0.18 0.05 -0.12 0.15 -0.09 0.07 0.25 15 1 -0.08 -0.15 -0.28 -0.02 -0.07 0.40 -0.03 0.03 0.03 16 1 -0.12 -0.14 -0.24 0.12 -0.18 -0.12 -0.09 0.07 0.25 17 35 -0.02 0.00 0.00 0.02 -0.02 -0.00 -0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 793.4541 919.1547 945.7269 Red. masses -- 1.2987 2.0562 1.4906 Frc consts -- 0.4817 1.0235 0.7855 IR Inten -- 13.5002 4.3676 0.1860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.01 -0.02 0.01 0.17 0.08 0.03 0.06 -0.09 2 6 0.11 -0.04 0.00 -0.03 0.05 -0.07 -0.00 -0.00 -0.01 3 6 0.05 0.01 -0.02 -0.02 -0.11 0.00 0.01 0.01 0.01 4 1 -0.11 0.21 -0.01 -0.14 -0.21 0.23 0.02 0.07 -0.06 5 1 -0.22 -0.28 0.25 -0.07 -0.13 0.19 -0.02 -0.04 -0.03 6 1 -0.08 0.37 -0.13 0.04 0.20 -0.01 -0.04 -0.06 0.00 7 1 -0.02 -0.14 0.50 -0.13 -0.09 -0.03 -0.02 -0.03 -0.00 8 1 -0.23 0.32 -0.18 0.09 0.26 -0.07 -0.07 -0.08 -0.02 9 6 -0.02 -0.01 0.00 0.00 -0.07 0.12 0.04 -0.12 -0.01 10 1 0.03 -0.13 0.07 0.01 0.14 -0.18 -0.14 -0.06 0.21 11 1 0.04 -0.03 0.02 -0.14 -0.42 0.16 -0.03 0.34 -0.12 12 1 0.06 0.11 -0.04 -0.07 -0.18 -0.02 -0.10 -0.32 0.35 13 6 -0.03 -0.00 -0.01 0.07 0.03 -0.12 -0.04 0.10 0.05 14 1 0.08 -0.04 -0.14 -0.08 -0.01 0.18 0.01 -0.13 0.29 15 1 0.01 0.05 0.16 -0.02 -0.13 -0.17 -0.11 -0.06 0.44 16 1 0.06 0.01 0.01 0.02 -0.15 -0.40 0.14 -0.19 -0.37 17 35 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 16 17 18 A A A Frequencies -- 1013.2897 1016.6744 1074.5862 Red. masses -- 1.4908 1.3363 1.6787 Frc consts -- 0.9019 0.8138 1.1421 IR Inten -- 1.1706 3.5553 1.4688 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 -0.00 -0.05 -0.04 0.09 2 6 -0.07 -0.09 0.04 -0.07 -0.06 -0.02 -0.04 -0.04 0.12 3 6 0.05 0.08 -0.06 0.07 0.07 0.02 0.00 0.02 -0.11 4 1 -0.04 0.14 -0.02 0.05 0.42 -0.26 -0.12 -0.18 0.22 5 1 -0.04 -0.02 0.04 -0.12 -0.19 -0.05 0.04 0.12 0.14 6 1 0.00 0.24 -0.11 -0.17 -0.06 -0.07 0.16 0.42 -0.09 7 1 -0.18 -0.27 -0.04 -0.25 -0.31 -0.05 -0.09 -0.14 -0.06 8 1 0.04 -0.05 0.07 -0.15 -0.25 -0.01 0.31 0.16 0.21 9 6 -0.05 -0.01 -0.03 0.07 0.02 0.06 0.10 0.03 -0.06 10 1 0.01 -0.25 0.19 0.00 0.36 -0.27 -0.10 0.27 -0.04 11 1 0.13 0.12 -0.01 -0.18 -0.18 0.03 -0.09 0.31 -0.16 12 1 0.09 0.19 -0.02 -0.12 -0.27 0.02 -0.10 -0.26 0.21 13 6 0.11 0.02 0.03 -0.01 -0.02 0.00 -0.03 -0.02 -0.06 14 1 -0.24 0.12 0.48 0.03 0.02 -0.11 0.09 -0.08 -0.19 15 1 -0.03 -0.18 -0.41 0.02 0.04 -0.01 0.00 0.02 0.10 16 1 -0.20 -0.05 -0.13 0.00 0.05 0.11 0.08 -0.01 -0.04 17 35 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 19 20 21 A A A Frequencies -- 1076.6522 1162.2891 1211.8876 Red. masses -- 1.7631 1.8835 2.5066 Frc consts -- 1.2042 1.4992 2.1690 IR Inten -- 4.1472 61.2172 7.8424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.03 0.14 -0.12 0.04 0.13 0.19 -0.18 2 6 -0.02 0.18 -0.03 -0.11 0.07 0.01 -0.03 0.02 0.11 3 6 0.06 -0.10 0.07 0.08 -0.03 -0.00 -0.00 -0.03 -0.10 4 1 -0.08 0.19 -0.03 -0.08 0.18 0.00 -0.12 -0.16 0.17 5 1 -0.19 -0.40 0.17 -0.15 -0.30 0.16 0.01 0.05 0.17 6 1 -0.15 -0.02 -0.03 -0.10 0.16 -0.11 0.13 0.31 -0.08 7 1 -0.14 -0.04 -0.25 -0.13 -0.02 -0.27 -0.10 -0.13 -0.16 8 1 0.26 0.25 0.05 0.19 -0.03 0.12 -0.03 -0.28 0.16 9 6 0.03 -0.04 -0.06 -0.08 0.05 0.01 -0.05 -0.07 0.05 10 1 -0.10 -0.03 0.14 0.10 -0.17 -0.02 0.03 -0.23 0.11 11 1 0.00 0.32 -0.14 0.15 -0.12 0.10 0.04 -0.18 0.10 12 1 -0.04 -0.13 0.19 0.11 0.31 -0.20 0.00 -0.01 0.01 13 6 0.03 -0.06 0.04 -0.07 0.06 -0.04 -0.06 -0.09 0.06 14 1 -0.08 0.12 -0.03 0.14 -0.19 -0.05 0.02 0.07 -0.28 15 1 0.05 0.01 -0.28 -0.06 0.01 0.40 0.11 0.23 0.03 16 1 -0.16 0.11 0.28 0.22 -0.09 -0.22 0.02 0.16 0.44 17 35 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 23 24 A A A Frequencies -- 1250.0590 1317.6716 1378.9571 Red. masses -- 2.4673 1.2134 1.4382 Frc consts -- 2.2716 1.2413 1.6113 IR Inten -- 4.8642 10.0022 1.2458 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.14 0.24 -0.03 0.04 0.07 0.03 0.05 -0.05 2 6 -0.02 -0.05 -0.10 -0.05 -0.02 -0.00 -0.10 -0.14 -0.01 3 6 -0.02 0.04 0.04 0.07 -0.03 -0.03 0.02 0.00 0.05 4 1 0.09 0.01 -0.08 -0.09 0.10 0.05 0.05 0.17 -0.13 5 1 -0.00 0.03 -0.15 -0.06 -0.17 0.13 0.04 0.00 -0.18 6 1 -0.07 -0.21 0.06 -0.06 0.17 -0.12 -0.12 0.06 -0.03 7 1 -0.21 -0.29 0.10 0.40 0.62 -0.03 0.27 0.39 0.04 8 1 -0.10 0.02 -0.13 -0.28 -0.45 0.00 0.43 0.60 0.03 9 6 -0.04 -0.06 -0.10 0.01 -0.02 -0.02 -0.00 -0.02 0.02 10 1 -0.11 -0.25 0.29 -0.08 0.05 0.06 0.00 0.02 -0.04 11 1 0.21 0.31 -0.10 -0.01 0.06 -0.04 0.01 0.01 0.01 12 1 0.09 0.15 0.24 0.03 0.02 0.08 0.02 0.01 -0.01 13 6 -0.04 -0.07 -0.06 0.01 -0.01 -0.01 -0.01 -0.03 -0.02 14 1 0.12 -0.03 -0.37 -0.01 0.04 -0.05 -0.10 0.04 0.07 15 1 0.09 0.16 -0.03 0.01 0.00 -0.07 0.07 0.11 0.13 16 1 0.14 0.02 0.09 -0.03 -0.02 -0.03 0.02 0.08 0.15 17 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 25 26 27 A A A Frequencies -- 1407.0947 1416.5559 1425.1566 Red. masses -- 1.2527 1.2341 1.2203 Frc consts -- 1.4613 1.4591 1.4603 IR Inten -- 11.0282 9.0532 6.3351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.00 -0.01 0.01 -0.00 -0.00 0.01 2 6 0.01 0.02 -0.01 0.01 0.03 -0.01 0.01 0.03 -0.01 3 6 -0.00 -0.02 0.01 -0.04 -0.12 0.05 -0.01 0.00 -0.01 4 1 0.00 0.05 -0.06 -0.05 0.42 -0.37 0.01 -0.05 0.02 5 1 0.04 0.04 -0.01 0.37 0.41 -0.17 -0.03 -0.02 0.06 6 1 0.02 0.06 0.00 0.07 0.53 -0.02 0.05 -0.04 0.02 7 1 -0.02 -0.02 0.02 -0.05 -0.06 -0.01 -0.06 -0.07 0.06 8 1 -0.04 -0.09 -0.01 -0.06 -0.09 -0.01 -0.03 -0.15 0.02 9 6 0.01 0.08 -0.06 -0.01 -0.02 0.00 -0.01 -0.08 0.04 10 1 0.07 -0.27 0.28 -0.03 0.04 -0.03 -0.11 0.28 -0.23 11 1 0.03 -0.39 0.06 0.00 0.07 -0.01 -0.03 0.37 -0.06 12 1 -0.21 -0.27 0.27 0.05 0.07 -0.03 0.23 0.30 -0.21 13 6 0.03 -0.02 -0.09 -0.01 0.00 0.00 0.03 -0.02 -0.09 14 1 -0.21 0.01 0.31 0.03 -0.04 0.00 -0.25 0.05 0.30 15 1 0.04 -0.02 0.41 -0.01 0.00 -0.06 0.07 0.02 0.42 16 1 -0.13 0.22 0.27 0.05 -0.02 -0.02 -0.13 0.21 0.26 17 35 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 28 29 30 A A A Frequencies -- 1470.3895 1482.8591 1487.3636 Red. masses -- 1.0643 1.0546 1.0494 Frc consts -- 1.3557 1.3663 1.3678 IR Inten -- 0.1027 2.5286 3.9971 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.00 -0.01 0.02 2 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.02 -0.01 0.02 3 6 0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 4 1 -0.02 -0.04 0.06 0.13 -0.04 -0.12 -0.11 0.07 0.07 5 1 0.02 -0.00 -0.10 -0.08 -0.08 0.05 0.07 0.08 0.03 6 1 -0.10 0.03 -0.05 0.16 0.04 0.07 -0.07 -0.05 -0.03 7 1 -0.06 0.01 0.48 0.05 -0.00 -0.39 0.02 -0.02 -0.22 8 1 0.35 -0.30 0.15 -0.32 0.19 -0.13 -0.20 0.11 -0.08 9 6 0.01 0.02 0.02 0.02 0.01 0.01 -0.03 0.01 0.02 10 1 0.13 -0.20 0.08 0.04 -0.13 0.14 0.31 -0.15 -0.35 11 1 -0.21 0.12 -0.07 -0.29 0.10 -0.09 0.36 0.22 0.07 12 1 -0.11 -0.16 -0.30 -0.05 -0.09 -0.30 -0.16 -0.21 0.02 13 6 -0.01 -0.02 0.01 -0.03 -0.02 -0.02 0.02 -0.03 0.01 14 1 -0.18 0.20 0.01 -0.14 -0.04 0.24 -0.20 0.34 -0.15 15 1 0.16 0.29 -0.01 0.16 0.31 -0.12 0.12 0.16 0.19 16 1 0.14 -0.13 -0.14 0.40 -0.02 0.03 -0.19 -0.13 -0.20 17 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 31 32 33 A A A Frequencies -- 1494.8388 1501.2848 1507.7164 Red. masses -- 1.0552 1.0404 1.0526 Frc consts -- 1.3892 1.3816 1.4098 IR Inten -- 6.9845 10.2367 9.7237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.02 -0.01 0.01 0.00 -0.01 0.01 -0.00 2 6 0.00 0.01 0.00 -0.02 0.01 -0.00 -0.02 -0.01 -0.03 3 6 -0.01 0.00 0.00 -0.03 0.01 0.02 -0.01 -0.01 -0.04 4 1 0.10 -0.08 -0.06 0.43 -0.24 -0.31 -0.15 0.30 -0.12 5 1 -0.05 -0.07 -0.05 -0.22 -0.29 -0.13 0.03 0.16 0.59 6 1 0.06 0.07 0.02 0.32 0.29 0.12 0.33 -0.32 0.18 7 1 -0.02 -0.02 0.03 0.01 0.07 0.10 0.01 0.06 0.16 8 1 0.03 -0.03 0.02 0.07 -0.12 0.06 0.15 -0.04 0.03 9 6 -0.01 -0.01 -0.03 -0.02 0.00 0.01 -0.01 0.00 0.00 10 1 -0.22 0.29 -0.02 0.19 -0.09 -0.25 0.09 -0.02 -0.14 11 1 0.22 -0.28 0.10 0.26 0.14 0.05 0.18 0.04 0.04 12 1 0.14 0.23 0.43 -0.10 -0.13 0.05 -0.05 -0.06 0.09 13 6 -0.01 -0.02 0.02 -0.00 0.01 -0.00 -0.02 0.00 -0.01 14 1 -0.25 0.22 0.08 0.08 -0.10 0.02 0.02 -0.14 0.14 15 1 0.21 0.39 -0.04 -0.06 -0.09 -0.06 0.02 0.06 -0.14 16 1 0.23 -0.16 -0.17 0.00 0.04 0.06 0.23 0.03 0.08 17 35 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 34 35 36 A A A Frequencies -- 1514.1014 2992.2104 3014.1042 Red. masses -- 1.0505 1.0690 1.0462 Frc consts -- 1.4189 5.6391 5.6002 IR Inten -- 0.7341 18.5733 8.8965 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 0.02 0.01 0.01 -0.06 0.04 -0.02 0.00 -0.00 0.00 3 6 0.03 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 4 1 -0.15 -0.08 0.27 -0.03 -0.02 -0.03 -0.01 -0.00 -0.01 5 1 0.08 0.04 -0.27 -0.04 0.03 -0.00 0.01 -0.01 0.00 6 1 -0.38 0.01 -0.18 -0.01 0.00 0.02 -0.01 0.00 0.02 7 1 -0.01 -0.03 0.02 0.78 -0.54 0.07 -0.01 0.01 -0.00 8 1 -0.03 -0.06 0.00 -0.09 0.05 0.21 0.00 -0.00 -0.01 9 6 -0.02 -0.00 0.01 0.01 -0.01 0.00 0.02 -0.03 0.01 10 1 0.12 -0.01 -0.23 0.03 0.02 0.02 0.17 0.12 0.10 11 1 0.27 0.08 0.06 0.01 -0.01 -0.04 0.07 -0.06 -0.22 12 1 -0.06 -0.07 0.12 -0.11 0.07 0.00 -0.47 0.30 0.00 13 6 -0.03 0.01 -0.02 0.00 -0.00 -0.00 -0.03 0.02 0.02 14 1 0.06 -0.31 0.30 0.02 0.02 0.01 -0.19 -0.15 -0.10 15 1 -0.00 0.05 -0.22 -0.08 0.04 0.00 0.59 -0.32 -0.02 16 1 0.39 0.12 0.22 0.00 -0.02 0.01 0.01 0.20 -0.12 17 35 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 37 38 39 A A A Frequencies -- 3021.1831 3035.8651 3056.6924 Red. masses -- 1.0458 1.0357 1.0915 Frc consts -- 5.6241 5.6240 6.0086 IR Inten -- 49.5967 23.3573 6.9845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.01 0.01 -0.00 -0.00 -0.00 0.00 0.04 -0.02 -0.07 3 6 0.00 0.00 -0.00 0.02 0.04 -0.02 -0.00 0.01 0.02 4 1 -0.02 -0.01 -0.02 -0.40 -0.28 -0.35 -0.11 -0.07 -0.09 5 1 -0.00 0.00 -0.00 0.42 -0.30 0.05 0.09 -0.06 0.02 6 1 -0.01 0.01 0.03 -0.25 0.10 0.54 0.08 -0.03 -0.16 7 1 0.13 -0.09 0.01 -0.01 0.01 -0.00 -0.17 0.12 -0.03 8 1 -0.01 0.01 0.04 0.02 -0.01 -0.05 -0.30 0.17 0.87 9 6 -0.02 0.04 -0.01 0.00 -0.00 0.00 -0.01 0.00 0.00 10 1 -0.21 -0.14 -0.12 -0.00 -0.00 -0.00 0.01 0.01 0.01 11 1 -0.08 0.06 0.27 0.00 -0.00 -0.00 0.02 -0.02 -0.06 12 1 0.53 -0.34 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 13 6 -0.03 0.02 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 14 1 -0.17 -0.13 -0.09 0.00 0.00 0.00 0.02 0.01 0.01 15 1 0.49 -0.27 -0.02 -0.04 0.02 0.00 0.02 -0.01 -0.00 16 1 0.01 0.17 -0.11 0.00 0.01 -0.01 -0.00 -0.02 0.01 17 35 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 40 41 42 A A A Frequencies -- 3087.3711 3091.7634 3093.8344 Red. masses -- 1.0896 1.0983 1.0902 Frc consts -- 6.1194 6.1858 6.1483 IR Inten -- 7.2894 21.8588 26.7208 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.01 -0.01 -0.02 -0.00 0.00 -0.00 3 6 0.00 0.01 0.01 -0.03 -0.02 -0.07 -0.01 -0.01 -0.03 4 1 -0.07 -0.05 -0.06 0.45 0.32 0.37 0.20 0.14 0.17 5 1 0.02 -0.01 0.01 0.13 -0.10 0.00 0.08 -0.06 0.00 6 1 0.05 -0.02 -0.10 -0.23 0.08 0.47 -0.11 0.04 0.22 7 1 -0.01 0.01 -0.00 -0.03 0.02 -0.00 0.02 -0.01 0.00 8 1 -0.00 0.00 0.01 -0.07 0.04 0.21 -0.01 0.01 0.03 9 6 0.08 -0.00 -0.03 0.02 -0.00 -0.01 -0.02 0.00 0.01 10 1 -0.39 -0.30 -0.24 -0.12 -0.09 -0.07 0.08 0.06 0.05 11 1 -0.13 0.12 0.55 -0.04 0.03 0.15 0.05 -0.04 -0.20 12 1 -0.38 0.25 -0.01 -0.11 0.07 -0.00 0.12 -0.08 0.00 13 6 -0.03 0.00 -0.02 0.02 -0.01 0.02 -0.06 0.01 -0.04 14 1 0.19 0.17 0.11 -0.15 -0.13 -0.08 0.48 0.41 0.28 15 1 0.12 -0.07 -0.01 -0.14 0.08 0.01 0.32 -0.18 -0.02 16 1 -0.02 -0.14 0.09 0.02 0.18 -0.11 -0.04 -0.31 0.19 17 35 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 43 44 45 A A A Frequencies -- 3105.2672 3117.5652 3126.6320 Red. masses -- 1.1021 1.1034 1.1018 Frc consts -- 6.2616 6.3187 6.3462 IR Inten -- 19.8909 15.7910 13.4696 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 2 6 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 -0.08 0.04 0.02 0.00 -0.00 -0.00 -0.01 0.00 0.01 4 1 0.14 0.12 0.14 0.01 0.01 0.01 -0.02 -0.01 -0.01 5 1 0.66 -0.48 0.10 -0.01 0.01 -0.00 0.04 -0.03 0.01 6 1 0.18 -0.07 -0.43 -0.02 0.01 0.04 0.04 -0.02 -0.10 7 1 0.08 -0.06 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 8 1 0.04 -0.02 -0.12 -0.01 0.01 0.04 0.01 -0.00 -0.02 9 6 -0.00 -0.00 -0.00 -0.03 -0.04 -0.08 -0.00 -0.00 -0.01 10 1 0.03 0.02 0.02 0.53 0.39 0.30 0.06 0.04 0.03 11 1 -0.00 -0.00 -0.00 -0.18 0.14 0.64 -0.01 0.01 0.05 12 1 0.02 -0.01 -0.00 0.00 -0.01 -0.01 0.01 -0.00 -0.00 13 6 0.01 0.01 0.00 -0.00 0.01 -0.00 -0.03 -0.08 0.02 14 1 -0.06 -0.05 -0.04 -0.00 0.00 0.00 0.37 0.30 0.22 15 1 0.00 -0.00 -0.00 0.03 -0.01 -0.00 -0.07 0.02 0.01 16 1 -0.00 -0.05 0.03 -0.01 -0.09 0.06 0.06 0.69 -0.45 17 35 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 17 has atomic number 35 and mass 78.91834 Molecular mass: 150.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 677.195576 1051.210426 1313.695988 X 0.995603 0.093574 -0.004255 Y -0.093600 0.995590 -0.006332 Z 0.003644 0.006702 0.999971 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12790 0.08239 0.06593 Rotational constants (GHZ): 2.66502 1.71682 1.37379 Zero-point vibrational energy 392943.1 (Joules/Mol) 93.91566 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 154.71 269.32 339.71 364.37 401.09 (Kelvin) 413.14 421.14 451.60 558.57 685.65 716.78 1100.90 1141.60 1322.46 1360.69 1457.90 1462.77 1546.09 1549.06 1672.27 1743.64 1798.56 1895.84 1984.01 2024.50 2038.11 2050.48 2115.56 2133.50 2139.98 2150.74 2160.01 2169.27 2178.45 4305.12 4336.62 4346.81 4367.93 4397.90 4442.04 4448.36 4451.34 4467.79 4485.48 4498.53 Zero-point correction= 0.149664 (Hartree/Particle) Thermal correction to Energy= 0.157804 Thermal correction to Enthalpy= 0.158749 Thermal correction to Gibbs Free Energy= 0.116987 Sum of electronic and zero-point Energies= -2771.228052 Sum of electronic and thermal Energies= -2771.219912 Sum of electronic and thermal Enthalpies= -2771.218968 Sum of electronic and thermal Free Energies= -2771.260729 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.024 29.407 87.894 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.927 Rotational 0.889 2.981 28.327 Vibrational 97.246 23.445 18.641 Vibration 1 0.606 1.943 3.313 Vibration 2 0.632 1.857 2.256 Vibration 3 0.655 1.785 1.832 Vibration 4 0.664 1.757 1.708 Vibration 5 0.679 1.713 1.541 Vibration 6 0.684 1.698 1.491 Vibration 7 0.688 1.687 1.458 Vibration 8 0.702 1.647 1.342 Vibration 9 0.756 1.495 1.007 Vibration 10 0.833 1.302 0.719 Vibration 11 0.854 1.254 0.663 Q Log10(Q) Ln(Q) Total Bot 0.154778D-53 -53.810291 -123.902774 Total V=0 0.107242D+16 15.030366 34.608697 Vib (Bot) 0.619162D-67 -67.208196 -154.752590 Vib (Bot) 1 0.190570D+01 0.280055 0.644851 Vib (Bot) 2 0.107029D+01 0.029501 0.067928 Vib (Bot) 3 0.831915D+00 -0.079921 -0.184025 Vib (Bot) 4 0.769477D+00 -0.113804 -0.262044 Vib (Bot) 5 0.690121D+00 -0.161075 -0.370889 Vib (Bot) 6 0.667016D+00 -0.175864 -0.404941 Vib (Bot) 7 0.652366D+00 -0.185509 -0.427150 Vib (Bot) 8 0.601071D+00 -0.221074 -0.509041 Vib (Bot) 9 0.463022D+00 -0.334398 -0.769980 Vib (Bot) 10 0.351989D+00 -0.453471 -1.044155 Vib (Bot) 11 0.330432D+00 -0.480918 -1.107355 Vib (V=0) 0.429004D+02 1.632461 3.758881 Vib (V=0) 1 0.247020D+01 0.392733 0.904301 Vib (V=0) 2 0.168132D+01 0.225650 0.519579 Vib (V=0) 3 0.147061D+01 0.167497 0.385677 Vib (V=0) 4 0.141766D+01 0.151571 0.349006 Vib (V=0) 5 0.135221D+01 0.131045 0.301742 Vib (V=0) 6 0.133361D+01 0.125030 0.287892 Vib (V=0) 7 0.132194D+01 0.121211 0.279098 Vib (V=0) 8 0.128185D+01 0.107837 0.248303 Vib (V=0) 9 0.118146D+01 0.072420 0.166752 Vib (V=0) 10 0.111147D+01 0.045898 0.105684 Vib (V=0) 11 0.109932D+01 0.041124 0.094692 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.722121D+08 7.858610 18.095118 Rotational 0.346174D+06 5.539295 12.754698 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003097 -0.000001235 0.000026334 2 6 -0.000043272 0.000006776 -0.000032196 3 6 0.000046085 -0.000008314 0.000011940 4 1 -0.000011547 0.000002971 0.000001258 5 1 -0.000005084 0.000006363 -0.000003067 6 1 -0.000008694 -0.000005141 -0.000004302 7 1 0.000004503 0.000003510 0.000000437 8 1 0.000017748 0.000001066 -0.000006278 9 6 -0.000019027 -0.000004003 -0.000007011 10 1 0.000002622 -0.000002318 0.000004287 11 1 0.000003453 0.000000443 -0.000003887 12 1 0.000004515 -0.000001327 0.000002016 13 6 0.000002336 -0.000000255 -0.000004147 14 1 0.000000608 -0.000001063 0.000008561 15 1 -0.000001714 -0.000000031 0.000001686 16 1 0.000002245 -0.000001118 -0.000001585 17 35 0.000002125 0.000003677 0.000005954 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046085 RMS 0.000012046 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000033061 RMS 0.000005970 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 --- 0.00196 0.00275 0.00381 0.00482 0.03052 Eigenvalues --- 0.03656 0.03854 0.04389 0.04470 0.04529 Eigenvalues --- 0.04590 0.04611 0.04689 0.06718 0.06938 Eigenvalues --- 0.07634 0.10702 0.12029 0.12115 0.12277 Eigenvalues --- 0.12499 0.13717 0.14092 0.14432 0.14700 Eigenvalues --- 0.15658 0.16134 0.18433 0.18737 0.22230 Eigenvalues --- 0.27425 0.28085 0.29698 0.31655 0.32099 Eigenvalues --- 0.32658 0.32858 0.33243 0.33474 0.33600 Eigenvalues --- 0.33772 0.34008 0.34429 0.34469 0.34767 Angle between quadratic step and forces= 67.69 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011614 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89566 -0.00003 0.00000 -0.00013 -0.00013 2.89554 R2 2.87867 0.00001 0.00000 0.00004 0.00004 2.87871 R3 2.87671 -0.00000 0.00000 0.00000 0.00000 2.87671 R4 3.86939 -0.00000 0.00000 -0.00001 -0.00001 3.86938 R5 2.88681 0.00002 0.00000 0.00013 0.00013 2.88694 R6 2.07562 0.00000 0.00000 -0.00001 -0.00001 2.07561 R7 2.06494 -0.00001 0.00000 -0.00003 -0.00003 2.06490 R8 2.06372 0.00000 0.00000 -0.00000 -0.00000 2.06372 R9 2.06160 -0.00001 0.00000 -0.00003 -0.00003 2.06157 R10 2.06296 -0.00001 0.00000 -0.00003 -0.00003 2.06293 R11 2.05989 -0.00000 0.00000 -0.00001 -0.00001 2.05987 R12 2.06040 -0.00000 0.00000 -0.00001 -0.00001 2.06039 R13 2.07049 -0.00000 0.00000 -0.00001 -0.00001 2.07049 R14 2.06007 -0.00001 0.00000 -0.00002 -0.00002 2.06005 R15 2.07119 0.00000 0.00000 0.00000 0.00000 2.07119 R16 2.05729 0.00000 0.00000 0.00000 0.00000 2.05729 A1 1.93412 0.00000 0.00000 0.00003 0.00003 1.93415 A2 1.98471 -0.00001 0.00000 -0.00001 -0.00001 1.98469 A3 1.88127 -0.00000 0.00000 -0.00003 -0.00003 1.88124 A4 1.94695 0.00000 0.00000 0.00002 0.00002 1.94697 A5 1.84817 0.00000 0.00000 0.00001 0.00001 1.84818 A6 1.86058 0.00000 0.00000 -0.00002 -0.00002 1.86057 A7 2.04893 -0.00000 0.00000 -0.00002 -0.00002 2.04891 A8 1.84511 0.00000 0.00000 0.00007 0.00007 1.84518 A9 1.88910 0.00000 0.00000 0.00001 0.00001 1.88911 A10 1.90334 -0.00000 0.00000 -0.00004 -0.00004 1.90330 A11 1.91447 -0.00000 0.00000 -0.00012 -0.00012 1.91434 A12 1.85237 0.00000 0.00000 0.00013 0.00013 1.85249 A13 1.91760 -0.00001 0.00000 -0.00011 -0.00011 1.91749 A14 1.94195 -0.00000 0.00000 -0.00003 -0.00003 1.94192 A15 1.95657 -0.00001 0.00000 -0.00007 -0.00007 1.95650 A16 1.88328 0.00001 0.00000 0.00012 0.00012 1.88340 A17 1.87364 0.00001 0.00000 0.00007 0.00007 1.87371 A18 1.88802 0.00000 0.00000 0.00003 0.00003 1.88805 A19 1.94442 -0.00000 0.00000 -0.00002 -0.00002 1.94439 A20 1.94533 0.00000 0.00000 -0.00001 -0.00001 1.94533 A21 1.90133 -0.00001 0.00000 -0.00004 -0.00004 1.90128 A22 1.89434 -0.00000 0.00000 0.00000 0.00000 1.89434 A23 1.88816 0.00000 0.00000 0.00004 0.00004 1.88820 A24 1.88862 0.00000 0.00000 0.00003 0.00003 1.88866 A25 1.93691 -0.00000 0.00000 -0.00001 -0.00001 1.93690 A26 1.89996 -0.00000 0.00000 -0.00000 -0.00000 1.89995 A27 1.95839 0.00000 0.00000 -0.00000 -0.00000 1.95839 A28 1.88736 0.00000 0.00000 0.00001 0.00001 1.88737 A29 1.88997 -0.00000 0.00000 -0.00001 -0.00001 1.88996 A30 1.88940 0.00000 0.00000 0.00002 0.00002 1.88942 D1 -3.13227 -0.00000 0.00000 -0.00003 -0.00003 -3.13230 D2 -1.00547 -0.00000 0.00000 -0.00003 -0.00003 -1.00550 D3 0.97319 0.00000 0.00000 0.00015 0.00015 0.97334 D4 -0.92263 0.00000 0.00000 0.00002 0.00002 -0.92262 D5 1.20417 0.00000 0.00000 0.00001 0.00001 1.20418 D6 -3.10035 0.00001 0.00000 0.00019 0.00019 -3.10016 D7 1.13601 -0.00000 0.00000 -0.00004 -0.00004 1.13597 D8 -3.02038 -0.00000 0.00000 -0.00004 -0.00004 -3.02042 D9 -1.04171 0.00000 0.00000 0.00014 0.00014 -1.04157 D10 -3.07141 -0.00000 0.00000 -0.00010 -0.00010 -3.07151 D11 -0.95256 -0.00000 0.00000 -0.00012 -0.00012 -0.95268 D12 1.13018 -0.00000 0.00000 -0.00010 -0.00010 1.13007 D13 0.98139 0.00000 0.00000 -0.00012 -0.00012 0.98127 D14 3.10024 0.00000 0.00000 -0.00014 -0.00014 3.10010 D15 -1.10020 0.00000 0.00000 -0.00013 -0.00013 -1.10033 D16 -1.03599 -0.00000 0.00000 -0.00011 -0.00011 -1.03611 D17 1.08286 -0.00000 0.00000 -0.00013 -0.00013 1.08272 D18 -3.11759 -0.00000 0.00000 -0.00012 -0.00012 -3.11771 D19 -3.12142 -0.00000 0.00000 0.00016 0.00016 -3.12126 D20 -1.04623 -0.00000 0.00000 0.00017 0.00017 -1.04607 D21 1.04469 -0.00000 0.00000 0.00018 0.00018 1.04487 D22 -0.91853 0.00000 0.00000 0.00021 0.00021 -0.91832 D23 1.15666 0.00000 0.00000 0.00022 0.00022 1.15688 D24 -3.03560 0.00000 0.00000 0.00023 0.00023 -3.03537 D25 1.09123 0.00000 0.00000 0.00022 0.00022 1.09145 D26 -3.11677 0.00000 0.00000 0.00023 0.00023 -3.11654 D27 -1.02584 0.00000 0.00000 0.00024 0.00024 -1.02560 D28 -3.11293 -0.00000 0.00000 -0.00019 -0.00019 -3.11312 D29 -1.02840 0.00000 0.00000 -0.00014 -0.00014 -1.02854 D30 1.08845 0.00000 0.00000 -0.00016 -0.00016 1.08830 D31 1.07382 -0.00000 0.00000 -0.00025 -0.00025 1.07357 D32 -3.12484 0.00000 0.00000 -0.00019 -0.00019 -3.12503 D33 -1.00798 0.00000 0.00000 -0.00021 -0.00021 -1.00819 D34 -0.94794 -0.00000 0.00000 -0.00031 -0.00031 -0.94824 D35 1.13659 -0.00000 0.00000 -0.00025 -0.00025 1.13634 D36 -3.02974 -0.00000 0.00000 -0.00027 -0.00027 -3.03001 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000404 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-1.118996D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5323 -DE/DX = 0.0 ! ! R2 R(1,9) 1.5233 -DE/DX = 0.0 ! ! R3 R(1,13) 1.5223 -DE/DX = 0.0 ! ! R4 R(1,17) 2.0476 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5276 -DE/DX = 0.0 ! ! R6 R(2,7) 1.0984 -DE/DX = 0.0 ! ! R7 R(2,8) 1.0927 -DE/DX = 0.0 ! ! R8 R(3,4) 1.0921 -DE/DX = 0.0 ! ! R9 R(3,5) 1.091 -DE/DX = 0.0 ! ! R10 R(3,6) 1.0917 -DE/DX = 0.0 ! ! R11 R(9,10) 1.09 -DE/DX = 0.0 ! ! R12 R(9,11) 1.0903 -DE/DX = 0.0 ! ! R13 R(9,12) 1.0957 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0901 -DE/DX = 0.0 ! ! R15 R(13,15) 1.096 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0887 -DE/DX = 0.0 ! ! A1 A(2,1,9) 110.8168 -DE/DX = 0.0 ! ! A2 A(2,1,13) 113.7153 -DE/DX = 0.0 ! ! A3 A(2,1,17) 107.7889 -DE/DX = 0.0 ! ! A4 A(9,1,13) 111.5522 -DE/DX = 0.0 ! ! A5 A(9,1,17) 105.8926 -DE/DX = 0.0 ! ! A6 A(13,1,17) 106.6036 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3949 -DE/DX = 0.0 ! ! A8 A(1,2,7) 105.717 -DE/DX = 0.0 ! ! A9 A(1,2,8) 108.2377 -DE/DX = 0.0 ! ! A10 A(3,2,7) 109.0533 -DE/DX = 0.0 ! ! A11 A(3,2,8) 109.6909 -DE/DX = 0.0 ! ! A12 A(7,2,8) 106.1328 -DE/DX = 0.0 ! ! A13 A(2,3,4) 109.8707 -DE/DX = 0.0 ! ! A14 A(2,3,5) 111.2655 -DE/DX = 0.0 ! ! A15 A(2,3,6) 112.1031 -DE/DX = 0.0 ! ! A16 A(4,3,5) 107.9041 -DE/DX = 0.0 ! ! A17 A(4,3,6) 107.3519 -DE/DX = 0.0 ! ! A18 A(5,3,6) 108.1754 -DE/DX = 0.0 ! ! A19 A(1,9,10) 111.4068 -DE/DX = 0.0 ! ! A20 A(1,9,11) 111.4593 -DE/DX = 0.0 ! ! A21 A(1,9,12) 108.9379 -DE/DX = 0.0 ! ! A22 A(10,9,11) 108.5377 -DE/DX = 0.0 ! ! A23 A(10,9,12) 108.1833 -DE/DX = 0.0 ! ! A24 A(11,9,12) 108.2102 -DE/DX = 0.0 ! ! A25 A(1,13,14) 110.9768 -DE/DX = 0.0 ! ! A26 A(1,13,15) 108.8596 -DE/DX = 0.0 ! ! A27 A(1,13,16) 112.2077 -DE/DX = 0.0 ! ! A28 A(14,13,15) 108.1377 -DE/DX = 0.0 ! ! A29 A(14,13,16) 108.2876 -DE/DX = 0.0 ! ! A30 A(15,13,16) 108.2549 -DE/DX = 0.0 ! ! D1 D(9,1,2,3) -179.466 -DE/DX = 0.0 ! ! D2 D(9,1,2,7) -57.6092 -DE/DX = 0.0 ! ! D3 D(9,1,2,8) 55.7599 -DE/DX = 0.0 ! ! D4 D(13,1,2,3) -52.863 -DE/DX = 0.0 ! ! D5 D(13,1,2,7) 68.9938 -DE/DX = 0.0 ! ! D6 D(13,1,2,8) -177.6371 -DE/DX = 0.0 ! ! D7 D(17,1,2,3) 65.0883 -DE/DX = 0.0 ! ! D8 D(17,1,2,7) -173.0549 -DE/DX = 0.0 ! ! D9 D(17,1,2,8) -59.6858 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -175.9788 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -54.5777 -DE/DX = 0.0 ! ! D12 D(2,1,9,12) 64.7545 -DE/DX = 0.0 ! ! D13 D(13,1,9,10) 56.2297 -DE/DX = 0.0 ! ! D14 D(13,1,9,11) 177.6309 -DE/DX = 0.0 ! ! D15 D(13,1,9,12) -63.037 -DE/DX = 0.0 ! ! D16 D(17,1,9,10) -59.3579 -DE/DX = 0.0 ! ! D17 D(17,1,9,11) 62.0433 -DE/DX = 0.0 ! ! D18 D(17,1,9,12) -178.6246 -DE/DX = 0.0 ! ! D19 D(2,1,13,14) -178.8443 -DE/DX = 0.0 ! ! D20 D(2,1,13,15) -59.9447 -DE/DX = 0.0 ! ! D21 D(2,1,13,16) 59.8564 -DE/DX = 0.0 ! ! D22 D(9,1,13,14) -52.6278 -DE/DX = 0.0 ! ! D23 D(9,1,13,15) 66.2718 -DE/DX = 0.0 ! ! D24 D(9,1,13,16) -173.927 -DE/DX = 0.0 ! ! D25 D(17,1,13,14) 62.5228 -DE/DX = 0.0 ! ! D26 D(17,1,13,15) -178.5776 -DE/DX = 0.0 ! ! D27 D(17,1,13,16) -58.7764 -DE/DX = 0.0 ! ! D28 D(1,2,3,4) -178.3578 -DE/DX = 0.0 ! ! D29 D(1,2,3,5) -58.9232 -DE/DX = 0.0 ! ! D30 D(1,2,3,6) 62.3639 -DE/DX = 0.0 ! ! D31 D(7,2,3,4) 61.5252 -DE/DX = 0.0 ! ! D32 D(7,2,3,5) -179.0403 -DE/DX = 0.0 ! ! D33 D(7,2,3,6) -57.7532 -DE/DX = 0.0 ! ! D34 D(8,2,3,4) -54.3127 -DE/DX = 0.0 ! ! D35 D(8,2,3,5) 65.1219 -DE/DX = 0.0 ! ! D36 D(8,2,3,6) -173.5911 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.101426D+01 0.257800D+01 0.859927D+01 x -0.416671D+00 -0.105907D+01 -0.353268D+01 y 0.825000D+00 0.209694D+01 0.699464D+01 z 0.417718D+00 0.106173D+01 0.354156D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.848248D+02 0.125697D+02 0.139857D+02 aniso 0.155145D+02 0.229901D+01 0.255800D+01 xx 0.820251D+02 0.121549D+02 0.135241D+02 yx -0.583677D+01 -0.864920D+00 -0.962354D+00 yy 0.881092D+02 0.130564D+02 0.145272D+02 zx 0.719768D+00 0.106659D+00 0.118674D+00 zy 0.601807D+01 0.891786D+00 0.992246D+00 zz 0.843402D+02 0.124979D+02 0.139058D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00814160 0.07231346 0.08520077 6 1.26292827 -2.32742928 1.09042919 6 4.08515112 -2.65068176 0.57640217 1 4.73548048 -4.45367628 1.34140389 1 4.48275794 -2.64012493 -1.44646687 1 5.21044793 -1.16517159 1.46115241 1 0.94481124 -2.31520815 3.14149141 1 0.23112037 -3.95992597 0.35947969 6 -2.80254858 0.11568266 0.77522778 1 -3.75404998 1.74857240 -0.04419395 1 -3.76336065 -1.59126315 0.13613354 1 -2.98449587 0.22805240 2.83464770 6 1.31401928 2.50094663 0.87834172 1 0.32054710 4.15275234 0.15139485 1 1.32413182 2.61306996 2.94647009 1 3.26140521 2.57705160 0.21930606 35 0.12707861 -0.04869098 -3.77992900 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.101426D+01 0.257800D+01 0.859927D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.101426D+01 0.257800D+01 0.859927D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.848248D+02 0.125697D+02 0.139857D+02 aniso 0.155145D+02 0.229901D+01 0.255800D+01 xx 0.820150D+02 0.121534D+02 0.135224D+02 yx -0.335654D+01 -0.497388D+00 -0.553418D+00 yy 0.783272D+02 0.116069D+02 0.129144D+02 zx 0.687474D+00 0.101873D+00 0.113349D+00 zy -0.349362D+00 -0.517701D-01 -0.576020D-01 zz 0.941323D+02 0.139490D+02 0.155203D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H11Br1\ESSELMAN\08-Ap r-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H11Br 2-bromo-2-methylbutane\\0,1\C,-0.0132584182,0.0 559875968,-0.0143274405\C,0.0598755597,-0.026928102,1.5139979802\C,1.4 460694939,0.0143909586,2.1546390328\H,1.3569503139,-0.0818686419,3.238 8059784\H,2.072401049,-0.8035504343,1.7956705489\H,1.9640846337,0.9538 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The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 29 minutes 27.9 seconds. Elapsed time: 0 days 0 hours 29 minutes 33.8 seconds. File lengths (MBytes): RWF= 116 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Tue Apr 8 09:04:15 2025.