Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/272946/Gau-89172.inp" -scrdir="/scratch/webmo-1704971/272946/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 89174. 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 10-Aug-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=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; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; ------------------------------- C9H11Br 1-bromo-1-phenylpropane ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 C 9 B9 8 A8 1 D7 0 C 10 B10 9 A9 8 D8 0 C 1 B11 8 A10 9 D9 0 H 12 B12 1 A11 8 D10 0 H 11 B13 12 A12 1 D11 0 H 10 B14 9 A13 8 D12 0 H 9 B15 10 A14 11 D13 0 H 8 B16 9 A15 10 D14 0 H 3 B17 4 A16 5 D15 0 H 3 B18 4 A17 5 D16 0 Br 2 B19 1 A18 8 D17 0 H 2 B20 1 A19 8 D18 0 Variables: B1 1.50387 B2 1.55606 B3 1.53066 B4 1.09251 B5 1.09156 B6 1.09032 B7 1.39585 B8 1.39221 B9 1.38874 B10 1.39326 B11 1.39779 B12 1.08305 B13 1.0836 B14 1.08342 B15 1.08353 B16 1.08468 B17 1.08949 B18 1.09352 B19 2.0265 B20 1.08537 A1 118.03994 A2 116.74928 A3 109.1917 A4 112.1099 A5 112.1443 A6 118.58249 A7 120.94194 A8 119.99624 A9 119.55068 A10 118.50646 A11 119.60774 A12 119.6727 A13 120.26041 A14 120.24595 A15 119.52412 A16 108.94065 A17 108.81852 A18 109.83175 A19 108.24509 D1 -0.00014 D2 -175.50965 D3 -56.0434 D4 65.20963 D5 107.88381 D6 -177.70297 D7 -0.48015 D8 -0.14718 D9 0.85377 D10 177.83735 D11 179.61959 D12 -179.54911 D13 179.29933 D14 179.39798 D15 60.24085 D16 -54.67041 D17 -125.51752 D18 -16.5774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5039 estimate D2E/DX2 ! ! R2 R(1,8) 1.3959 estimate D2E/DX2 ! ! R3 R(1,12) 1.3978 estimate D2E/DX2 ! ! R4 R(2,3) 1.5561 estimate D2E/DX2 ! ! R5 R(2,20) 2.0265 estimate D2E/DX2 ! ! R6 R(2,21) 1.0854 estimate D2E/DX2 ! ! R7 R(3,4) 1.5307 estimate D2E/DX2 ! ! R8 R(3,18) 1.0895 estimate D2E/DX2 ! ! R9 R(3,19) 1.0935 estimate D2E/DX2 ! ! R10 R(4,5) 1.0925 estimate D2E/DX2 ! ! R11 R(4,6) 1.0916 estimate D2E/DX2 ! ! R12 R(4,7) 1.0903 estimate D2E/DX2 ! ! R13 R(8,9) 1.3922 estimate D2E/DX2 ! ! R14 R(8,17) 1.0847 estimate D2E/DX2 ! ! R15 R(9,10) 1.3887 estimate D2E/DX2 ! ! R16 R(9,16) 1.0835 estimate D2E/DX2 ! ! R17 R(10,11) 1.3933 estimate D2E/DX2 ! ! R18 R(10,15) 1.0834 estimate D2E/DX2 ! ! R19 R(11,12) 1.3877 estimate D2E/DX2 ! ! R20 R(11,14) 1.0836 estimate D2E/DX2 ! ! R21 R(12,13) 1.083 estimate D2E/DX2 ! ! A1 A(2,1,8) 118.5825 estimate D2E/DX2 ! ! A2 A(2,1,12) 122.8943 estimate D2E/DX2 ! ! A3 A(8,1,12) 118.5065 estimate D2E/DX2 ! ! A4 A(1,2,3) 118.0399 estimate D2E/DX2 ! ! A5 A(1,2,20) 109.8317 estimate D2E/DX2 ! ! A6 A(1,2,21) 108.2451 estimate D2E/DX2 ! ! A7 A(3,2,20) 109.605 estimate D2E/DX2 ! ! A8 A(3,2,21) 109.0956 estimate D2E/DX2 ! ! A9 A(20,2,21) 100.5891 estimate D2E/DX2 ! ! A10 A(2,3,4) 116.7493 estimate D2E/DX2 ! ! A11 A(2,3,18) 109.2242 estimate D2E/DX2 ! ! A12 A(2,3,19) 106.7452 estimate D2E/DX2 ! ! A13 A(4,3,18) 108.9407 estimate D2E/DX2 ! ! A14 A(4,3,19) 108.8185 estimate D2E/DX2 ! ! A15 A(18,3,19) 105.8076 estimate D2E/DX2 ! ! A16 A(3,4,5) 109.1917 estimate D2E/DX2 ! ! A17 A(3,4,6) 112.1099 estimate D2E/DX2 ! ! A18 A(3,4,7) 112.1443 estimate D2E/DX2 ! ! A19 A(5,4,6) 107.8593 estimate D2E/DX2 ! ! A20 A(5,4,7) 107.6935 estimate D2E/DX2 ! ! A21 A(6,4,7) 107.6581 estimate D2E/DX2 ! ! A22 A(1,8,9) 120.9419 estimate D2E/DX2 ! ! A23 A(1,8,17) 119.5338 estimate D2E/DX2 ! ! A24 A(9,8,17) 119.5241 estimate D2E/DX2 ! ! A25 A(8,9,10) 119.9962 estimate D2E/DX2 ! ! A26 A(8,9,16) 119.7555 estimate D2E/DX2 ! ! A27 A(10,9,16) 120.246 estimate D2E/DX2 ! ! A28 A(9,10,11) 119.5507 estimate D2E/DX2 ! ! A29 A(9,10,15) 120.2604 estimate D2E/DX2 ! ! A30 A(11,10,15) 120.1862 estimate D2E/DX2 ! ! A31 A(10,11,12) 120.3355 estimate D2E/DX2 ! ! A32 A(10,11,14) 119.9907 estimate D2E/DX2 ! ! A33 A(12,11,14) 119.6727 estimate D2E/DX2 ! ! A34 A(1,12,11) 120.6639 estimate D2E/DX2 ! ! A35 A(1,12,13) 119.6077 estimate D2E/DX2 ! ! A36 A(11,12,13) 119.7103 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 107.8838 estimate D2E/DX2 ! ! D2 D(8,1,2,20) -125.5175 estimate D2E/DX2 ! ! D3 D(8,1,2,21) -16.5774 estimate D2E/DX2 ! ! D4 D(12,1,2,3) -70.6057 estimate D2E/DX2 ! ! D5 D(12,1,2,20) 55.9929 estimate D2E/DX2 ! ! D6 D(12,1,2,21) 164.9331 estimate D2E/DX2 ! ! D7 D(2,1,8,9) -177.703 estimate D2E/DX2 ! ! D8 D(2,1,8,17) 2.4189 estimate D2E/DX2 ! ! D9 D(12,1,8,9) 0.8538 estimate D2E/DX2 ! ! D10 D(12,1,8,17) -179.0244 estimate D2E/DX2 ! ! D11 D(2,1,12,11) 177.8761 estimate D2E/DX2 ! ! D12 D(2,1,12,13) -3.672 estimate D2E/DX2 ! ! D13 D(8,1,12,11) -0.6145 estimate D2E/DX2 ! ! D14 D(8,1,12,13) 177.8374 estimate D2E/DX2 ! ! D15 D(1,2,3,4) -0.0001 estimate D2E/DX2 ! ! D16 D(1,2,3,18) 124.1049 estimate D2E/DX2 ! ! D17 D(1,2,3,19) -121.9295 estimate D2E/DX2 ! ! D18 D(20,2,3,4) -126.708 estimate D2E/DX2 ! ! D19 D(20,2,3,18) -2.603 estimate D2E/DX2 ! ! D20 D(20,2,3,19) 111.3626 estimate D2E/DX2 ! ! D21 D(21,2,3,4) 124.039 estimate D2E/DX2 ! ! D22 D(21,2,3,18) -111.8559 estimate D2E/DX2 ! ! D23 D(21,2,3,19) 2.1096 estimate D2E/DX2 ! ! D24 D(2,3,4,5) -175.5097 estimate D2E/DX2 ! ! D25 D(2,3,4,6) -56.0434 estimate D2E/DX2 ! ! D26 D(2,3,4,7) 65.2096 estimate D2E/DX2 ! ! D27 D(18,3,4,5) 60.2409 estimate D2E/DX2 ! ! D28 D(18,3,4,6) 179.7071 estimate D2E/DX2 ! ! D29 D(18,3,4,7) -59.0399 estimate D2E/DX2 ! ! D30 D(19,3,4,5) -54.6704 estimate D2E/DX2 ! ! D31 D(19,3,4,6) 64.7958 estimate D2E/DX2 ! ! D32 D(19,3,4,7) -173.9511 estimate D2E/DX2 ! ! D33 D(1,8,9,10) -0.4802 estimate D2E/DX2 ! ! D34 D(1,8,9,16) -179.9294 estimate D2E/DX2 ! ! D35 D(17,8,9,10) 179.398 estimate D2E/DX2 ! ! D36 D(17,8,9,16) -0.0513 estimate D2E/DX2 ! ! D37 D(8,9,10,11) -0.1472 estimate D2E/DX2 ! ! D38 D(8,9,10,15) -179.5491 estimate D2E/DX2 ! ! D39 D(16,9,10,11) 179.2993 estimate D2E/DX2 ! ! D40 D(16,9,10,15) -0.1026 estimate D2E/DX2 ! ! D41 D(9,10,11,12) 0.3834 estimate D2E/DX2 ! ! D42 D(9,10,11,14) -179.2317 estimate D2E/DX2 ! ! D43 D(15,10,11,12) 179.7858 estimate D2E/DX2 ! ! D44 D(15,10,11,14) 0.1707 estimate D2E/DX2 ! ! D45 D(10,11,12,1) 0.0033 estimate D2E/DX2 ! ! D46 D(10,11,12,13) -178.447 estimate D2E/DX2 ! ! D47 D(14,11,12,1) 179.6196 estimate D2E/DX2 ! ! D48 D(14,11,12,13) 1.1693 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= 115 maximum allowed number of steps= 126. Search for a saddle point of order 1. 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 1.503870 3 6 0 1.373413 0.000000 2.235355 4 6 0 2.624015 -0.000003 1.352800 5 1 0 3.510535 -0.080783 1.986148 6 1 0 2.633993 -0.838829 0.654395 7 1 0 2.715652 0.916828 0.769856 8 6 0 -0.376410 -1.166514 -0.667810 9 6 0 -0.348605 -1.236193 -2.057996 10 6 0 0.048267 -0.131901 -2.800708 11 6 0 0.413684 1.041878 -2.145060 12 6 0 0.389743 1.107089 -0.759129 13 1 0 0.651524 2.032303 -0.260693 14 1 0 0.712560 1.911757 -2.717934 15 1 0 0.064520 -0.179043 -3.882978 16 1 0 -0.645975 -2.151059 -2.556628 17 1 0 -0.697028 -2.030421 -0.095625 18 1 0 1.418880 0.851808 2.913106 19 1 0 1.391153 -0.888718 2.872268 20 35 0 -1.136558 1.530452 2.191380 21 1 0 -0.583280 -0.849910 1.843681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503870 0.000000 3 C 2.623562 1.556064 0.000000 4 C 2.952206 2.628360 1.530656 0.000000 5 H 4.034249 3.544429 2.153118 1.092508 0.000000 6 H 2.840737 2.891913 2.189093 1.091557 1.765368 7 H 2.967830 2.958735 2.188576 1.090321 1.762508 8 C 1.395854 2.493718 3.584829 3.800810 4.830181 9 C 2.425911 3.786368 4.788150 4.690220 5.708155 10 C 2.804227 4.306868 5.209159 4.889121 5.907952 11 C 2.420316 3.817242 4.603763 4.266862 5.283724 12 C 1.397793 2.549257 3.340687 3.267701 4.322838 13 H 2.150046 2.769191 3.298732 3.259501 4.205635 14 H 3.398488 4.688942 5.350384 4.886651 5.824711 15 H 3.887639 5.390209 6.259334 5.830647 6.806711 16 H 3.403040 4.640256 5.627440 5.532043 6.496109 17 H 2.148860 2.677095 3.720592 4.153294 5.083154 18 H 3.350371 2.173648 1.089491 2.147671 2.470628 19 H 3.312861 2.144211 1.093523 2.149080 2.435108 20 Br 2.904512 2.026504 2.940098 4.145771 4.922771 21 H 2.112279 1.085373 2.168964 3.354109 4.167875 6 7 8 9 10 6 H 0.000000 7 H 1.761343 0.000000 8 C 3.304259 3.996003 0.000000 9 C 4.051031 4.692751 1.392209 0.000000 10 C 4.373038 4.578613 2.408325 1.388737 0.000000 11 C 4.037795 3.716373 2.771915 2.403804 1.393255 12 C 3.289575 2.789954 2.400959 2.779062 2.412415 13 H 3.607072 2.562604 3.384497 3.861816 3.391072 14 H 4.757124 4.143300 3.855465 3.386913 2.150505 15 H 5.255974 5.466104 3.392171 2.149139 1.083419 16 H 4.773972 5.637194 2.147004 1.083532 2.149081 17 H 3.616368 4.591482 1.084677 2.145482 3.387818 18 H 3.071894 2.505867 4.485493 5.674117 5.957678 19 H 2.542853 3.071552 3.966560 5.239752 5.878671 20 Br 4.710931 4.151721 4.003300 5.131509 5.393344 21 H 3.430069 3.893252 2.539807 3.927769 4.741807 11 12 13 14 15 11 C 0.000000 12 C 1.387671 0.000000 13 H 2.142044 1.083045 0.000000 14 H 1.083604 2.142105 2.460953 0.000000 15 H 2.152423 3.393868 4.284341 2.479663 0.000000 16 H 3.389265 3.862544 4.945234 4.286970 2.480495 17 H 3.856538 3.386042 4.283872 4.940061 4.283876 18 H 5.160581 3.822251 3.472089 5.773299 7.005977 19 H 5.464086 4.262994 4.346821 6.289157 6.920762 20 Br 4.631055 3.348781 3.075996 5.259847 6.423611 21 H 4.525799 3.398712 3.776278 5.487652 5.802097 16 17 18 19 20 16 H 0.000000 17 H 2.464486 0.000000 18 H 6.572581 4.672983 0.000000 19 H 5.934333 3.804257 1.741226 0.000000 20 Br 6.028081 4.254808 2.740750 3.564452 0.000000 21 H 4.589078 2.273203 2.836928 2.226631 2.468427 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.711888 0.047149 0.283852 2 6 0 -0.685703 0.477855 0.634359 3 6 0 -1.137151 1.907145 0.216438 4 6 0 -0.109041 2.765104 -0.525049 5 1 0 -0.523604 3.762887 -0.686724 6 1 0 0.818229 2.875419 0.040192 7 1 0 0.145661 2.350027 -1.500569 8 6 0 1.654524 -0.059172 1.307836 9 6 0 2.974062 -0.407581 1.032742 10 6 0 3.366183 -0.664695 -0.274439 11 6 0 2.430627 -0.574231 -1.302891 12 6 0 1.117159 -0.222003 -1.026544 13 1 0 0.392426 -0.179274 -1.830237 14 1 0 2.725906 -0.785490 -2.323860 15 1 0 4.390214 -0.943277 -0.492492 16 1 0 3.689648 -0.485693 1.842605 17 1 0 1.354301 0.130434 2.332746 18 1 0 -2.040290 1.835492 -0.388706 19 1 0 -1.433092 2.424717 1.133133 20 35 0 -2.018183 -0.884722 -0.054552 21 1 0 -0.818259 0.362595 1.705423 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4435917 0.5873860 0.5023407 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6526539716 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 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) = -2923.82678008 A.U. after 14 cycles NFock= 14 Conv=0.36D-08 -V/T= 2.0015 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.79907 -62.45348 -56.27321 -56.26942 -56.26938 Alpha occ. eigenvalues -- -10.24080 -10.19552 -10.18512 -10.18507 -10.18342 Alpha occ. eigenvalues -- -10.18296 -10.18241 -10.18173 -10.16648 -8.67185 Alpha occ. eigenvalues -- -6.50258 -6.49051 -6.49038 -2.61285 -2.60948 Alpha occ. eigenvalues -- -2.60940 -2.59980 -2.59979 -0.87766 -0.82775 Alpha occ. eigenvalues -- -0.76238 -0.75996 -0.75445 -0.67943 -0.62636 Alpha occ. eigenvalues -- -0.61986 -0.57717 -0.52236 -0.48811 -0.46738 Alpha occ. eigenvalues -- -0.45765 -0.45215 -0.43330 -0.43271 -0.39443 Alpha occ. eigenvalues -- -0.38368 -0.37906 -0.36325 -0.35750 -0.34968 Alpha occ. eigenvalues -- -0.33517 -0.28220 -0.27500 -0.26669 -0.25598 Alpha virt. eigenvalues -- -0.04762 -0.02382 -0.00689 -0.00324 0.00904 Alpha virt. eigenvalues -- 0.01433 0.02408 0.03230 0.03516 0.04304 Alpha virt. eigenvalues -- 0.05245 0.05488 0.05897 0.06236 0.06973 Alpha virt. eigenvalues -- 0.07908 0.08328 0.09146 0.09465 0.09657 Alpha virt. eigenvalues -- 0.10589 0.11250 0.11518 0.12624 0.12970 Alpha virt. eigenvalues -- 0.13602 0.14168 0.14471 0.14607 0.15394 Alpha virt. eigenvalues -- 0.15737 0.15876 0.17126 0.17737 0.18061 Alpha virt. eigenvalues -- 0.18659 0.19063 0.19463 0.19759 0.20018 Alpha virt. eigenvalues -- 0.20439 0.21416 0.22158 0.22324 0.22667 Alpha virt. eigenvalues -- 0.23036 0.23366 0.23736 0.24163 0.25094 Alpha virt. eigenvalues -- 0.25923 0.26554 0.27797 0.28415 0.28927 Alpha virt. eigenvalues -- 0.30227 0.31622 0.31735 0.32380 0.33107 Alpha virt. eigenvalues -- 0.33721 0.34416 0.36283 0.36889 0.39407 Alpha virt. eigenvalues -- 0.39527 0.39949 0.40885 0.42646 0.44718 Alpha virt. eigenvalues -- 0.47359 0.48831 0.49227 0.49556 0.50226 Alpha virt. eigenvalues -- 0.51036 0.51538 0.51874 0.52199 0.53234 Alpha virt. eigenvalues -- 0.54352 0.55151 0.55573 0.55907 0.57603 Alpha virt. eigenvalues -- 0.58770 0.59338 0.60425 0.61073 0.62319 Alpha virt. eigenvalues -- 0.63105 0.63345 0.63672 0.64660 0.65524 Alpha virt. eigenvalues -- 0.66975 0.67442 0.68179 0.68619 0.69662 Alpha virt. eigenvalues -- 0.70621 0.71239 0.72081 0.73523 0.73901 Alpha virt. eigenvalues -- 0.75682 0.76441 0.77171 0.77682 0.78554 Alpha virt. eigenvalues -- 0.80087 0.80639 0.81470 0.81969 0.82667 Alpha virt. eigenvalues -- 0.82902 0.83887 0.84987 0.86262 0.88682 Alpha virt. eigenvalues -- 0.89839 0.92663 0.94086 0.95758 0.97535 Alpha virt. eigenvalues -- 1.02801 1.03894 1.06213 1.06692 1.08237 Alpha virt. eigenvalues -- 1.10885 1.12134 1.15226 1.18393 1.19345 Alpha virt. eigenvalues -- 1.20588 1.21460 1.22520 1.23848 1.25549 Alpha virt. eigenvalues -- 1.25929 1.26796 1.30393 1.30743 1.32208 Alpha virt. eigenvalues -- 1.33143 1.33344 1.34476 1.35738 1.36596 Alpha virt. eigenvalues -- 1.40102 1.41334 1.41878 1.46885 1.50309 Alpha virt. eigenvalues -- 1.51624 1.52298 1.54349 1.55966 1.57437 Alpha virt. eigenvalues -- 1.60461 1.61600 1.62639 1.68063 1.71033 Alpha virt. eigenvalues -- 1.73296 1.77349 1.77686 1.79033 1.79288 Alpha virt. eigenvalues -- 1.85518 1.87928 1.89804 1.91337 1.92813 Alpha virt. eigenvalues -- 1.94118 1.95930 1.98073 1.99274 2.00353 Alpha virt. eigenvalues -- 2.02786 2.04403 2.08074 2.11646 2.13875 Alpha virt. eigenvalues -- 2.18439 2.19606 2.22126 2.22584 2.23448 Alpha virt. eigenvalues -- 2.28612 2.32312 2.32921 2.33673 2.34420 Alpha virt. eigenvalues -- 2.36220 2.37239 2.42955 2.46943 2.49185 Alpha virt. eigenvalues -- 2.52388 2.59300 2.64586 2.66236 2.66936 Alpha virt. eigenvalues -- 2.67669 2.72785 2.73978 2.75466 2.76573 Alpha virt. eigenvalues -- 2.78236 2.81368 2.83543 2.83902 2.84154 Alpha virt. eigenvalues -- 2.84934 2.86445 2.90091 2.90149 2.91968 Alpha virt. eigenvalues -- 2.96597 2.98941 3.03366 3.07221 3.11339 Alpha virt. eigenvalues -- 3.11863 3.13558 3.15657 3.16922 3.20850 Alpha virt. eigenvalues -- 3.22091 3.25253 3.27563 3.28198 3.29525 Alpha virt. eigenvalues -- 3.29991 3.30276 3.32364 3.34116 3.37564 Alpha virt. eigenvalues -- 3.38959 3.39466 3.42255 3.42902 3.46463 Alpha virt. eigenvalues -- 3.47371 3.48095 3.51673 3.53292 3.53524 Alpha virt. eigenvalues -- 3.56191 3.57510 3.58479 3.58898 3.60032 Alpha virt. eigenvalues -- 3.61353 3.64430 3.64754 3.66993 3.67856 Alpha virt. eigenvalues -- 3.69115 3.72553 3.74744 3.75526 3.76134 Alpha virt. eigenvalues -- 3.78633 3.81302 3.86230 3.89039 3.91659 Alpha virt. eigenvalues -- 3.92087 3.94261 3.95963 3.98096 3.99373 Alpha virt. eigenvalues -- 4.08242 4.12667 4.21703 4.24126 4.25052 Alpha virt. eigenvalues -- 4.27059 4.40618 4.45318 4.53347 4.58936 Alpha virt. eigenvalues -- 4.67980 4.82606 4.88915 5.29245 6.25520 Alpha virt. eigenvalues -- 6.26251 6.33047 6.38275 6.41311 6.90486 Alpha virt. eigenvalues -- 7.62488 7.66685 7.79622 23.65234 23.88040 Alpha virt. eigenvalues -- 23.93273 24.00195 24.01400 24.04269 24.08944 Alpha virt. eigenvalues -- 24.11010 24.15010 48.11207 289.83297 289.87378 Alpha virt. eigenvalues -- 290.034541020.94620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.544942 -3.173926 0.454132 -0.304580 0.010011 -0.003997 2 C -3.173926 8.361439 -0.555905 0.290313 0.001817 0.004241 3 C 0.454132 -0.555905 5.767774 -0.100201 -0.007285 -0.066907 4 C -0.304580 0.290313 -0.100201 5.359762 0.371268 0.445592 5 H 0.010011 0.001817 -0.007285 0.371268 0.573142 -0.028105 6 H -0.003997 0.004241 -0.066907 0.445592 -0.028105 0.553265 7 H -0.020304 0.006927 -0.051844 0.429633 -0.028576 -0.032022 8 C -1.190379 0.375424 -0.087135 0.125993 -0.000317 -0.009230 9 C 0.595214 -0.411705 0.024259 -0.002636 -0.000035 -0.008406 10 C -0.882143 0.082422 -0.002117 0.004834 0.000012 0.001445 11 C 0.288177 -0.283222 0.043303 -0.033433 0.000540 0.002552 12 C -1.471721 1.023764 0.097523 -0.122449 0.001786 0.015944 13 H -0.008465 -0.006322 0.018682 -0.011138 0.000072 0.000161 14 H 0.038449 0.000728 0.000510 -0.000220 -0.000001 -0.000012 15 H -0.001566 0.001003 -0.000143 -0.000011 -0.000000 0.000002 16 H 0.012263 0.002590 0.000902 -0.000281 0.000000 -0.000011 17 H -0.100026 0.005552 0.000157 -0.000042 -0.000008 -0.000045 18 H 0.040444 -0.053384 0.419642 -0.038398 -0.005543 0.007212 19 H -0.010138 -0.032512 0.423067 -0.038557 -0.006971 -0.005645 20 Br -0.110760 0.302692 -0.106772 0.017628 -0.000916 -0.001016 21 H -0.224200 0.452924 -0.027190 0.015197 -0.000201 -0.000257 7 8 9 10 11 12 1 C -0.020304 -1.190379 0.595214 -0.882143 0.288177 -1.471721 2 C 0.006927 0.375424 -0.411705 0.082422 -0.283222 1.023764 3 C -0.051844 -0.087135 0.024259 -0.002117 0.043303 0.097523 4 C 0.429633 0.125993 -0.002636 0.004834 -0.033433 -0.122449 5 H -0.028576 -0.000317 -0.000035 0.000012 0.000540 0.001786 6 H -0.032022 -0.009230 -0.008406 0.001445 0.002552 0.015944 7 H 0.563311 -0.001406 -0.000141 0.000002 -0.001840 0.017105 8 C -0.001406 9.307412 -0.313360 0.408726 -0.993141 -1.828723 9 C -0.000141 -0.313360 5.842704 0.185416 0.474760 -0.592870 10 C 0.000002 0.408726 0.185416 5.390996 0.167969 0.419070 11 C -0.001840 -0.993141 0.474760 0.167969 6.008762 0.184348 12 C 0.017105 -1.828723 -0.592870 0.419070 0.184348 8.795208 13 H -0.001020 0.051890 -0.012252 0.015402 -0.104388 0.396038 14 H -0.000014 -0.002517 0.022943 -0.078083 0.426627 -0.072570 15 H -0.000000 0.021270 -0.067469 0.431517 -0.077688 0.029885 16 H 0.000001 -0.037643 0.407610 -0.062723 0.022843 -0.008884 17 H -0.000029 0.440549 -0.033091 0.025033 -0.006284 -0.005603 18 H -0.007003 -0.004638 0.000952 -0.000657 -0.000805 -0.007597 19 H 0.007848 0.012900 -0.002786 -0.000143 -0.000343 -0.014490 20 Br 0.000092 -0.051218 -0.022470 0.000584 0.009427 0.050524 21 H -0.000575 0.235925 0.025314 0.002015 -0.011291 -0.149382 13 14 15 16 17 18 1 C -0.008465 0.038449 -0.001566 0.012263 -0.100026 0.040444 2 C -0.006322 0.000728 0.001003 0.002590 0.005552 -0.053384 3 C 0.018682 0.000510 -0.000143 0.000902 0.000157 0.419642 4 C -0.011138 -0.000220 -0.000011 -0.000281 -0.000042 -0.038398 5 H 0.000072 -0.000001 -0.000000 0.000000 -0.000008 -0.005543 6 H 0.000161 -0.000012 0.000002 -0.000011 -0.000045 0.007212 7 H -0.001020 -0.000014 -0.000000 0.000001 -0.000029 -0.007003 8 C 0.051890 -0.002517 0.021270 -0.037643 0.440549 -0.004638 9 C -0.012252 0.022943 -0.067469 0.407610 -0.033091 0.000952 10 C 0.015402 -0.078083 0.431517 -0.062723 0.025033 -0.000657 11 C -0.104388 0.426627 -0.077688 0.022843 -0.006284 -0.000805 12 C 0.396038 -0.072570 0.029885 -0.008884 -0.005603 -0.007597 13 H 0.558232 -0.005573 -0.000416 0.000094 -0.000374 -0.000437 14 H -0.005573 0.588451 -0.005521 -0.000420 0.000103 -0.000003 15 H -0.000416 -0.005521 0.589403 -0.005688 -0.000426 0.000000 16 H 0.000094 -0.000420 -0.005688 0.589606 -0.006301 -0.000001 17 H -0.000374 0.000103 -0.000426 -0.006301 0.591553 -0.000029 18 H -0.000437 -0.000003 0.000000 -0.000001 -0.000029 0.558231 19 H -0.000187 -0.000001 0.000000 -0.000003 -0.000159 -0.037357 20 Br 0.002306 0.000356 -0.000107 -0.000006 0.001260 -0.005475 21 H 0.000012 0.000028 -0.000005 -0.000086 0.007438 0.004095 19 20 21 1 C -0.010138 -0.110760 -0.224200 2 C -0.032512 0.302692 0.452924 3 C 0.423067 -0.106772 -0.027190 4 C -0.038557 0.017628 0.015197 5 H -0.006971 -0.000916 -0.000201 6 H -0.005645 -0.001016 -0.000257 7 H 0.007848 0.000092 -0.000575 8 C 0.012900 -0.051218 0.235925 9 C -0.002786 -0.022470 0.025314 10 C -0.000143 0.000584 0.002015 11 C -0.000343 0.009427 -0.011291 12 C -0.014490 0.050524 -0.149382 13 H -0.000187 0.002306 0.000012 14 H -0.000001 0.000356 0.000028 15 H 0.000000 -0.000107 -0.000005 16 H -0.000003 -0.000006 -0.000086 17 H -0.000159 0.001260 0.007438 18 H -0.037357 -0.005475 0.004095 19 H 0.602388 0.008811 -0.016272 20 Br 0.008811 35.031123 -0.031923 21 H -0.016272 -0.031923 0.592591 Mulliken charges: 1 1 C 1.518573 2 C -0.394862 3 C -0.244454 4 C -0.408273 5 H 0.119310 6 H 0.125241 7 H 0.119856 8 C -0.460381 9 C -0.111950 10 C -0.109577 11 C -0.116873 12 C -0.756907 13 H 0.107684 14 H 0.086741 15 H 0.085961 16 H 0.086137 17 H 0.080772 18 H 0.130751 19 H 0.110551 20 Br -0.094143 21 H 0.125842 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.518573 2 C -0.269019 3 C -0.003151 4 C -0.043867 8 C -0.379609 9 C -0.025813 10 C -0.023616 11 C -0.030132 12 C -0.649223 20 Br -0.094143 Electronic spatial extent (au): = 2275.2580 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7406 Y= 1.6450 Z= 0.4593 Tot= 2.4385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1821 YY= -75.6329 ZZ= -68.8398 XY= -4.1271 XZ= 0.0348 YZ= 1.5925 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6305 YY= -3.0812 ZZ= 3.7118 XY= -4.1271 XZ= 0.0348 YZ= 1.5925 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.6393 YYY= -18.9934 ZZZ= 0.5565 XYY= -31.3954 XXY= -16.6688 XXZ= -1.1987 XZZ= -14.8659 YZZ= -9.3827 YYZ= -1.6842 XYZ= 0.7151 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1683.2824 YYYY= -742.6882 ZZZZ= -364.3319 XXXY= 17.1213 XXXZ= 14.5018 YYYX= 58.7367 YYYZ= 4.4828 ZZZX= 1.0457 ZZZY= 9.7739 XXYY= -425.8693 XXZZ= -339.6475 YYZZ= -194.8516 XXYZ= 10.4464 YYXZ= 2.0320 ZZXY= 10.0474 N-N= 7.446526539716D+02 E-N=-8.453313884282D+03 KE= 2.919404031884D+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 0.000001887 0.000613124 -0.000004895 2 6 -0.000023437 -0.001153028 0.000017470 3 6 0.000018839 0.001147301 -0.000001754 4 6 -0.000000378 -0.000595682 0.000011453 5 1 -0.000001498 -0.000002333 -0.000000379 6 1 0.000004998 -0.000000472 -0.000002749 7 1 -0.000009283 0.000003254 -0.000006553 8 6 -0.000002381 -0.000000778 -0.000029429 9 6 -0.000003623 -0.000009410 0.000028440 10 6 0.000009821 0.000023315 -0.000005896 11 6 -0.000000810 -0.000005981 -0.000014576 12 6 -0.000002535 -0.000014023 0.000021880 13 1 0.000004402 0.000003964 -0.000004239 14 1 0.000000525 0.000001735 0.000003711 15 1 -0.000001775 -0.000004204 -0.000000129 16 1 0.000001600 0.000000815 -0.000002128 17 1 0.000000573 -0.000001388 0.000004357 18 1 0.000003360 0.000000961 -0.000005371 19 1 -0.000000685 0.000000614 -0.000000168 20 35 0.000004786 -0.000006043 -0.000005287 21 1 -0.000004385 -0.000001740 -0.000003756 ------------------------------------------------------------------- Cartesian Forces: Max 0.001153028 RMS 0.000231687 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000540947 RMS 0.000089503 Search for a saddle point. Step number 1 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00360 0.00715 0.01557 0.02140 Eigenvalues --- 0.02167 0.02183 0.02195 0.02203 0.02213 Eigenvalues --- 0.02218 0.02227 0.03091 0.04033 0.04697 Eigenvalues --- 0.05260 0.05323 0.05653 0.08999 0.11359 Eigenvalues --- 0.12684 0.13242 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19251 0.21970 0.22000 0.22000 0.23315 Eigenvalues --- 0.23470 0.24991 0.27142 0.29363 0.31975 Eigenvalues --- 0.34409 0.34524 0.34633 0.34776 0.34871 Eigenvalues --- 0.35353 0.35435 0.35562 0.35571 0.35584 Eigenvalues --- 0.35629 0.42432 0.42524 0.46361 0.46579 Eigenvalues --- 0.47179 0.47517 Eigenvectors required to have negative eigenvalues: D16 D17 D15 D22 D23 1 -0.33333 -0.33333 -0.33333 -0.33333 -0.33333 D19 D20 D21 D18 D1 1 -0.33333 -0.33333 -0.33333 -0.33333 0.00000 RFO step: Lambda0=2.410262135D-03 Lambda=-1.42984366D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279390 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000244 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84190 0.00000 0.00000 0.00001 0.00001 2.84191 R2 2.63778 0.00000 0.00000 0.00001 0.00001 2.63779 R3 2.64145 -0.00001 0.00000 -0.00002 -0.00002 2.64142 R4 2.94053 0.00001 0.00000 0.00004 0.00004 2.94058 R5 3.82954 -0.00001 0.00000 -0.00007 -0.00007 3.82947 R6 2.05106 0.00000 0.00000 0.00001 0.00001 2.05106 R7 2.89252 -0.00001 0.00000 -0.00002 -0.00002 2.89250 R8 2.05884 -0.00000 0.00000 -0.00001 -0.00001 2.05883 R9 2.06646 -0.00000 0.00000 -0.00000 -0.00000 2.06646 R10 2.06454 -0.00000 0.00000 -0.00000 -0.00000 2.06454 R11 2.06274 0.00000 0.00000 0.00001 0.00001 2.06275 R12 2.06041 0.00001 0.00000 0.00001 0.00001 2.06042 R13 2.63089 -0.00002 0.00000 -0.00003 -0.00003 2.63086 R14 2.04974 0.00000 0.00000 0.00001 0.00001 2.04975 R15 2.62433 0.00002 0.00000 0.00003 0.00003 2.62437 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63287 -0.00001 0.00000 -0.00002 -0.00002 2.63285 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04737 R19 2.62232 0.00001 0.00000 0.00001 0.00001 2.62233 R20 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R21 2.04666 0.00000 0.00000 0.00001 0.00001 2.04667 A1 2.06965 0.00002 0.00000 0.00009 0.00009 2.06974 A2 2.14491 -0.00002 0.00000 -0.00009 -0.00009 2.14482 A3 2.06833 -0.00000 0.00000 -0.00000 -0.00000 2.06832 A4 2.06019 -0.00003 0.00000 -0.00058 -0.00059 2.05959 A5 1.91693 -0.00019 0.00000 -0.00301 -0.00302 1.91391 A6 1.88923 0.00020 0.00000 0.00381 0.00380 1.89304 A7 1.91297 -0.00001 0.00000 -0.00198 -0.00199 1.91098 A8 1.90408 0.00004 0.00000 0.00227 0.00226 1.90634 A9 1.75561 -0.00001 0.00000 -0.00029 -0.00028 1.75533 A10 2.03766 -0.00000 0.00000 0.00004 0.00003 2.03768 A11 1.90632 -0.00001 0.00000 0.00227 0.00227 1.90859 A12 1.86306 0.00001 0.00000 -0.00232 -0.00232 1.86073 A13 1.90137 0.00020 0.00000 0.00389 0.00389 1.90526 A14 1.89924 -0.00020 0.00000 -0.00403 -0.00403 1.89521 A15 1.84669 0.00000 0.00000 -0.00008 -0.00007 1.84662 A16 1.90575 0.00000 0.00000 0.00002 0.00002 1.90577 A17 1.95669 0.00001 0.00000 0.00004 0.00004 1.95673 A18 1.95729 -0.00001 0.00000 -0.00006 -0.00006 1.95722 A19 1.88250 -0.00000 0.00000 -0.00002 -0.00002 1.88248 A20 1.87961 0.00001 0.00000 0.00006 0.00006 1.87967 A21 1.87899 -0.00000 0.00000 -0.00003 -0.00003 1.87896 A22 2.11083 -0.00000 0.00000 -0.00001 -0.00001 2.11083 A23 2.08626 -0.00000 0.00000 -0.00002 -0.00002 2.08624 A24 2.08609 0.00000 0.00000 0.00002 0.00002 2.08611 A25 2.09433 0.00000 0.00000 0.00002 0.00002 2.09435 A26 2.09013 0.00000 0.00000 0.00001 0.00001 2.09014 A27 2.09869 -0.00000 0.00000 -0.00002 -0.00002 2.09866 A28 2.08655 -0.00000 0.00000 -0.00001 -0.00001 2.08654 A29 2.09894 -0.00000 0.00000 -0.00002 -0.00002 2.09892 A30 2.09764 0.00001 0.00000 0.00003 0.00003 2.09768 A31 2.10025 -0.00000 0.00000 -0.00001 -0.00001 2.10024 A32 2.09423 0.00001 0.00000 0.00003 0.00003 2.09427 A33 2.08868 -0.00000 0.00000 -0.00002 -0.00002 2.08866 A34 2.10598 0.00000 0.00000 0.00002 0.00002 2.10600 A35 2.08755 0.00000 0.00000 0.00003 0.00003 2.08758 A36 2.08934 -0.00001 0.00000 -0.00005 -0.00005 2.08929 D1 1.88293 0.00014 0.00000 0.00448 0.00448 1.88740 D2 -2.19069 -0.00007 0.00000 -0.00162 -0.00162 -2.19231 D3 -0.28933 -0.00006 0.00000 -0.00150 -0.00150 -0.29083 D4 -1.23230 0.00014 0.00000 0.00463 0.00463 -1.22768 D5 0.97726 -0.00007 0.00000 -0.00147 -0.00146 0.97580 D6 2.87862 -0.00006 0.00000 -0.00135 -0.00135 2.87728 D7 -3.10150 0.00000 0.00000 0.00010 0.00010 -3.10140 D8 0.04222 0.00000 0.00000 0.00008 0.00008 0.04230 D9 0.01490 -0.00000 0.00000 -0.00004 -0.00004 0.01486 D10 -3.12456 -0.00000 0.00000 -0.00007 -0.00007 -3.12463 D11 3.10452 -0.00000 0.00000 -0.00012 -0.00012 3.10441 D12 -0.06409 0.00000 0.00000 -0.00003 -0.00003 -0.06412 D13 -0.01073 0.00000 0.00000 0.00003 0.00003 -0.01069 D14 3.10385 0.00000 0.00000 0.00012 0.00012 3.10397 D15 -0.00000 -0.00054 0.00000 -0.00256 -0.00256 -0.00256 D16 2.16604 -0.00028 0.00000 0.00466 0.00466 2.17070 D17 -2.12807 -0.00028 0.00000 0.00447 0.00447 -2.12360 D18 -2.21147 -0.00024 0.00000 0.00402 0.00402 -2.20745 D19 -0.04543 0.00002 0.00000 0.01124 0.01124 -0.03419 D20 1.94364 0.00002 0.00000 0.01106 0.01105 1.95470 D21 2.16489 -0.00025 0.00000 0.00420 0.00420 2.16909 D22 -1.95225 0.00001 0.00000 0.01142 0.01142 -1.94083 D23 0.03682 0.00001 0.00000 0.01124 0.01124 0.04806 D24 -3.06322 0.00010 0.00000 0.00384 0.00384 -3.05938 D25 -0.97814 0.00010 0.00000 0.00386 0.00386 -0.97428 D26 1.13812 0.00010 0.00000 0.00380 0.00380 1.14192 D27 1.05140 -0.00005 0.00000 -0.00254 -0.00254 1.04886 D28 3.13648 -0.00005 0.00000 -0.00252 -0.00253 3.13395 D29 -1.03044 -0.00006 0.00000 -0.00259 -0.00259 -1.03303 D30 -0.95418 -0.00005 0.00000 -0.00237 -0.00237 -0.95655 D31 1.13090 -0.00005 0.00000 -0.00235 -0.00235 1.12855 D32 -3.03602 -0.00005 0.00000 -0.00242 -0.00241 -3.03843 D33 -0.00838 0.00000 0.00000 0.00002 0.00002 -0.00836 D34 -3.14036 -0.00000 0.00000 -0.00000 -0.00000 -3.14037 D35 3.13109 0.00000 0.00000 0.00004 0.00004 3.13113 D36 -0.00089 0.00000 0.00000 0.00002 0.00002 -0.00087 D37 -0.00257 0.00000 0.00000 0.00001 0.00001 -0.00256 D38 -3.13372 -0.00000 0.00000 -0.00000 -0.00000 -3.13372 D39 3.12936 0.00000 0.00000 0.00004 0.00004 3.12940 D40 -0.00179 0.00000 0.00000 0.00002 0.00002 -0.00177 D41 0.00669 -0.00000 0.00000 -0.00002 -0.00002 0.00667 D42 -3.12818 -0.00000 0.00000 -0.00004 -0.00004 -3.12823 D43 3.13785 -0.00000 0.00000 -0.00001 -0.00001 3.13785 D44 0.00298 -0.00000 0.00000 -0.00003 -0.00003 0.00295 D45 0.00006 0.00000 0.00000 -0.00000 -0.00000 0.00005 D46 -3.11449 -0.00000 0.00000 -0.00009 -0.00009 -3.11458 D47 3.13495 0.00000 0.00000 0.00002 0.00002 3.13497 D48 0.02041 -0.00000 0.00000 -0.00007 -0.00007 0.02034 Item Value Threshold Converged? Maximum Force 0.000541 0.000450 NO RMS Force 0.000090 0.000300 YES Maximum Displacement 0.009412 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy= 3.573917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000219 -0.001772 0.000458 2 6 0 -0.000374 -0.002537 1.504332 3 6 0 1.373409 0.001708 2.235157 4 6 0 2.623595 0.002853 1.352032 5 1 0 3.510412 -0.078856 1.984841 6 1 0 2.633230 -0.834985 0.652432 7 1 0 2.714934 0.920497 0.770306 8 6 0 -0.377844 -1.167472 -0.668094 9 6 0 -0.349814 -1.236388 -2.058296 10 6 0 0.048531 -0.132138 -2.800316 11 6 0 0.415205 1.040822 -2.143928 12 6 0 0.391024 1.105262 -0.757959 13 1 0 0.653893 2.029873 -0.258970 14 1 0 0.715280 1.910676 -2.716210 15 1 0 0.064956 -0.178721 -3.882609 16 1 0 -0.648134 -2.150618 -2.557525 17 1 0 -0.699569 -2.031330 -0.096449 18 1 0 1.416768 0.849948 2.917499 19 1 0 1.393999 -0.890356 2.867288 20 35 0 -1.134026 1.532301 2.186738 21 1 0 -0.585175 -0.850026 1.847571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503874 0.000000 3 C 2.623117 1.556086 0.000000 4 C 2.951469 2.628391 1.530646 0.000000 5 H 4.033392 3.544339 2.153122 1.092506 0.000000 6 H 2.838022 2.890428 2.189114 1.091561 1.765360 7 H 2.969057 2.960352 2.188527 1.090329 1.762552 8 C 1.395858 2.493791 3.586466 3.802526 4.831324 9 C 2.425894 3.786398 4.789167 4.691185 5.708606 10 C 2.804231 4.306876 5.208570 4.887859 5.906368 11 C 2.420325 3.817212 4.601554 4.263344 5.280220 12 C 1.397781 2.549190 3.337912 3.263700 4.319221 13 H 2.150058 2.769114 3.294211 3.253284 4.200134 14 H 3.398483 4.688872 5.347273 4.881808 5.819870 15 H 3.887643 5.390217 6.258727 5.829328 6.805006 16 H 3.403029 4.640315 5.629293 5.534102 6.497599 17 H 2.148857 2.677195 3.723824 4.156852 5.086047 18 H 3.352970 2.175331 1.089487 2.150509 2.473029 19 H 3.309401 2.142463 1.093522 2.146097 2.432376 20 Br 2.901502 2.026468 2.938076 4.141939 4.920101 21 H 2.115073 1.085377 2.170650 3.356958 4.169818 6 7 8 9 10 6 H 0.000000 7 H 1.761331 0.000000 8 C 3.304679 3.999236 0.000000 9 C 4.050645 4.695298 1.392191 0.000000 10 C 4.369912 4.578983 2.408337 1.388755 0.000000 11 C 4.032111 3.714296 2.771927 2.403804 1.393244 12 C 3.283481 2.787524 2.400949 2.779036 2.412402 13 H 3.599422 2.556954 3.384506 3.861795 3.391046 14 H 4.750257 4.139428 3.855477 3.386929 2.150515 15 H 5.252933 5.466286 3.392168 2.149142 1.083419 16 H 4.775151 5.640606 2.146993 1.083532 2.149082 17 H 3.619339 4.596018 1.084682 2.145485 3.387844 18 H 3.073973 2.510110 4.488552 5.677336 5.960703 19 H 2.538572 3.069429 3.964233 5.236601 5.874258 20 Br 4.706416 4.146695 4.001331 5.128444 5.388831 21 H 3.433178 3.896918 2.544077 3.931980 4.745504 11 12 13 14 15 11 C 0.000000 12 C 1.387677 0.000000 13 H 2.142023 1.083049 0.000000 14 H 1.083604 2.142098 2.460896 0.000000 15 H 2.152433 3.393872 4.284331 2.479715 0.000000 16 H 3.389254 3.862518 4.945213 4.286979 2.480469 17 H 3.856555 3.386030 4.283882 4.940077 4.283884 18 H 5.163101 3.824438 3.473350 5.775458 7.009067 19 H 5.458917 4.258035 4.341541 6.283462 6.916204 20 Br 4.625617 3.343557 3.070133 5.253760 6.418887 21 H 4.528591 3.400721 3.777119 5.490060 5.805883 16 17 18 19 20 16 H 0.000000 17 H 2.464501 0.000000 18 H 6.575949 4.675953 0.000000 19 H 5.931876 3.803759 1.741177 0.000000 20 Br 6.025612 4.254546 2.739739 3.566977 0.000000 21 H 4.593514 2.277670 2.835918 2.226786 2.468148 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.710908 0.047855 0.285965 2 6 0 -0.686318 0.477937 0.638705 3 6 0 -1.139621 1.905703 0.217509 4 6 0 -0.112603 2.763372 -0.525802 5 1 0 -0.526966 3.761427 -0.686301 6 1 0 0.815911 2.873031 0.037530 7 1 0 0.139868 2.348408 -1.501959 8 6 0 1.654850 -0.059790 1.308611 9 6 0 2.974081 -0.407571 1.031347 10 6 0 3.364623 -0.662708 -0.276714 11 6 0 2.427774 -0.570878 -1.303851 12 6 0 1.114592 -0.219280 -1.025322 13 1 0 0.388892 -0.175406 -1.828086 14 1 0 2.721782 -0.780544 -2.325515 15 1 0 4.388435 -0.940795 -0.496424 16 1 0 3.690711 -0.486735 1.840183 17 1 0 1.355872 0.128307 2.334168 18 1 0 -2.046771 1.834448 -0.381645 19 1 0 -1.428871 2.425312 1.135187 20 35 0 -2.015046 -0.885613 -0.055401 21 1 0 -0.821971 0.361158 1.709220 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4438995 0.5881671 0.5030740 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.9145904705 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000336 -0.000168 -0.000375 Ang= -0.06 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) = -2923.82677632 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0015 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 -0.000046423 0.000158096 0.000016945 2 6 0.000111249 -0.000060177 -0.000016872 3 6 0.000021194 -0.000085997 -0.000022255 4 6 0.000017961 -0.000120478 0.000024570 5 1 -0.000003785 0.000012926 0.000004014 6 1 -0.000053389 0.000008670 0.000043511 7 1 0.000069163 -0.000003548 -0.000035448 8 6 0.000003429 0.000003040 -0.000006088 9 6 -0.000012579 -0.000001553 -0.000013450 10 6 -0.000003557 -0.000012631 -0.000005950 11 6 -0.000002234 -0.000016920 0.000023768 12 6 0.000025318 0.000017385 0.000000627 13 1 -0.000009487 -0.000011337 -0.000021482 14 1 -0.000000408 0.000001577 0.000006624 15 1 -0.000000446 -0.000002908 -0.000000027 16 1 0.000000416 0.000000679 -0.000003983 17 1 0.000005742 0.000000512 0.000003404 18 1 0.000054235 0.000066335 -0.000255487 19 1 -0.000063896 0.000033809 0.000258018 20 35 -0.000268219 0.000116860 0.000206611 21 1 0.000155716 -0.000104340 -0.000207049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268219 RMS 0.000082854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308141 RMS 0.000065457 Search for a saddle point. Step number 2 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00325 0.00360 0.00713 0.01557 0.02140 Eigenvalues --- 0.02167 0.02183 0.02195 0.02203 0.02213 Eigenvalues --- 0.02218 0.02227 0.03097 0.04409 0.04706 Eigenvalues --- 0.05317 0.05334 0.05662 0.08999 0.11360 Eigenvalues --- 0.12656 0.13376 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.19243 0.21982 0.22000 0.22003 0.23322 Eigenvalues --- 0.23470 0.24996 0.27143 0.29363 0.31975 Eigenvalues --- 0.34417 0.34524 0.34634 0.34776 0.34878 Eigenvalues --- 0.35356 0.35435 0.35562 0.35571 0.35584 Eigenvalues --- 0.35629 0.42432 0.42524 0.46361 0.46580 Eigenvalues --- 0.47179 0.47518 Eigenvectors required to have negative eigenvalues: D16 D17 D22 D23 D19 1 -0.35197 -0.34571 -0.34552 -0.33926 -0.33113 D20 D15 D21 D18 R5 1 -0.32487 -0.32267 -0.31622 -0.30183 -0.05730 RFO step: Lambda0=5.737936467D-05 Lambda=-2.26249070D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02605869 RMS(Int)= 0.00034387 Iteration 2 RMS(Cart)= 0.00049363 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84191 -0.00000 0.00000 -0.00001 -0.00001 2.84190 R2 2.63779 0.00001 0.00000 0.00013 0.00013 2.63792 R3 2.64142 -0.00000 0.00000 -0.00000 -0.00000 2.64142 R4 2.94058 0.00004 0.00000 0.00071 0.00071 2.94129 R5 3.82947 0.00031 0.00000 0.00997 0.00997 3.83944 R6 2.05106 -0.00007 0.00000 -0.00082 -0.00082 2.05024 R7 2.89250 0.00000 0.00000 0.00006 0.00006 2.89256 R8 2.05883 -0.00011 0.00000 -0.00131 -0.00131 2.05752 R9 2.06646 0.00012 0.00000 0.00150 0.00150 2.06796 R10 2.06454 -0.00000 0.00000 -0.00002 -0.00002 2.06452 R11 2.06275 -0.00003 0.00000 -0.00043 -0.00043 2.06232 R12 2.06042 0.00002 0.00000 0.00027 0.00027 2.06069 R13 2.63086 0.00001 0.00000 0.00005 0.00005 2.63091 R14 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 R15 2.62437 -0.00002 0.00000 -0.00016 -0.00016 2.62420 R16 2.04758 0.00000 0.00000 0.00001 0.00001 2.04759 R17 2.63285 0.00001 0.00000 0.00009 0.00009 2.63294 R18 2.04737 0.00000 0.00000 0.00000 0.00000 2.04737 R19 2.62233 -0.00001 0.00000 -0.00011 -0.00011 2.62223 R20 2.04771 -0.00000 0.00000 -0.00003 -0.00003 2.04769 R21 2.04667 -0.00002 0.00000 -0.00026 -0.00026 2.04641 A1 2.06974 -0.00004 0.00000 -0.00067 -0.00067 2.06907 A2 2.14482 0.00005 0.00000 0.00084 0.00084 2.14566 A3 2.06832 -0.00001 0.00000 -0.00017 -0.00017 2.06815 A4 2.05959 0.00009 0.00000 0.00235 0.00234 2.06194 A5 1.91391 -0.00002 0.00000 0.00062 0.00061 1.91452 A6 1.89304 -0.00004 0.00000 -0.00139 -0.00139 1.89165 A7 1.91098 0.00004 0.00000 0.00179 0.00178 1.91277 A8 1.90634 -0.00006 0.00000 -0.00208 -0.00208 1.90426 A9 1.75533 -0.00001 0.00000 -0.00206 -0.00206 1.75327 A10 2.03768 0.00010 0.00000 0.00223 0.00223 2.03992 A11 1.90859 -0.00007 0.00000 -0.00026 -0.00027 1.90832 A12 1.86073 0.00000 0.00000 -0.00099 -0.00099 1.85974 A13 1.90526 -0.00001 0.00000 0.00221 0.00221 1.90746 A14 1.89521 -0.00005 0.00000 -0.00317 -0.00316 1.89205 A15 1.84662 0.00002 0.00000 -0.00040 -0.00039 1.84623 A16 1.90577 -0.00001 0.00000 -0.00043 -0.00044 1.90534 A17 1.95673 -0.00011 0.00000 -0.00317 -0.00317 1.95356 A18 1.95722 0.00013 0.00000 0.00385 0.00385 1.96107 A19 1.88248 0.00004 0.00000 0.00025 0.00025 1.88273 A20 1.87967 -0.00004 0.00000 -0.00056 -0.00056 1.87910 A21 1.87896 -0.00001 0.00000 0.00003 0.00004 1.87899 A22 2.11083 0.00002 0.00000 0.00038 0.00038 2.11121 A23 2.08624 -0.00001 0.00000 -0.00031 -0.00031 2.08594 A24 2.08611 -0.00001 0.00000 -0.00008 -0.00008 2.08604 A25 2.09435 -0.00001 0.00000 -0.00024 -0.00024 2.09410 A26 2.09014 0.00001 0.00000 0.00023 0.00023 2.09037 A27 2.09866 0.00000 0.00000 0.00001 0.00001 2.09868 A28 2.08654 -0.00001 0.00000 -0.00014 -0.00014 2.08641 A29 2.09892 0.00000 0.00000 -0.00001 -0.00001 2.09890 A30 2.09768 0.00001 0.00000 0.00015 0.00015 2.09783 A31 2.10024 0.00002 0.00000 0.00043 0.00043 2.10066 A32 2.09427 -0.00000 0.00000 -0.00003 -0.00003 2.09423 A33 2.08866 -0.00002 0.00000 -0.00040 -0.00040 2.08827 A34 2.10600 -0.00001 0.00000 -0.00025 -0.00025 2.10575 A35 2.08758 0.00002 0.00000 0.00047 0.00047 2.08805 A36 2.08929 -0.00001 0.00000 -0.00023 -0.00023 2.08906 D1 1.88740 -0.00005 0.00000 0.00270 0.00270 1.89010 D2 -2.19231 0.00006 0.00000 0.00774 0.00774 -2.18457 D3 -0.29083 0.00001 0.00000 0.00495 0.00495 -0.28588 D4 -1.22768 -0.00005 0.00000 0.00298 0.00298 -1.22470 D5 0.97580 0.00006 0.00000 0.00802 0.00802 0.98382 D6 2.87728 0.00001 0.00000 0.00523 0.00523 2.88251 D7 -3.10140 -0.00001 0.00000 -0.00091 -0.00091 -3.10231 D8 0.04230 -0.00000 0.00000 -0.00044 -0.00044 0.04185 D9 0.01486 -0.00001 0.00000 -0.00117 -0.00117 0.01370 D10 -3.12463 -0.00000 0.00000 -0.00069 -0.00069 -3.12533 D11 3.10441 0.00000 0.00000 0.00021 0.00021 3.10462 D12 -0.06412 -0.00000 0.00000 -0.00044 -0.00044 -0.06456 D13 -0.01069 0.00000 0.00000 0.00050 0.00050 -0.01019 D14 3.10397 -0.00000 0.00000 -0.00016 -0.00016 3.10381 D15 -0.00256 -0.00012 0.00000 0.04281 0.04281 0.04025 D16 2.17070 -0.00011 0.00000 0.04732 0.04732 2.21802 D17 -2.12360 -0.00013 0.00000 0.04622 0.04622 -2.07737 D18 -2.20745 -0.00019 0.00000 0.03835 0.03834 -2.16911 D19 -0.03419 -0.00018 0.00000 0.04286 0.04285 0.00866 D20 1.95470 -0.00020 0.00000 0.04176 0.04176 1.99646 D21 2.16909 -0.00017 0.00000 0.04091 0.04091 2.21000 D22 -1.94083 -0.00016 0.00000 0.04542 0.04542 -1.89542 D23 0.04806 -0.00017 0.00000 0.04432 0.04432 0.09238 D24 -3.05938 -0.00001 0.00000 -0.00038 -0.00037 -3.05975 D25 -0.97428 -0.00003 0.00000 -0.00234 -0.00234 -0.97662 D26 1.14192 -0.00002 0.00000 -0.00180 -0.00180 1.14012 D27 1.04886 0.00002 0.00000 -0.00363 -0.00363 1.04523 D28 3.13395 -0.00001 0.00000 -0.00559 -0.00559 3.12836 D29 -1.03303 -0.00000 0.00000 -0.00505 -0.00506 -1.03809 D30 -0.95655 0.00003 0.00000 -0.00263 -0.00263 -0.95917 D31 1.12855 0.00000 0.00000 -0.00459 -0.00459 1.12396 D32 -3.03843 0.00001 0.00000 -0.00405 -0.00405 -3.04249 D33 -0.00836 0.00001 0.00000 0.00107 0.00107 -0.00729 D34 -3.14037 0.00000 0.00000 0.00055 0.00055 -3.13982 D35 3.13113 0.00000 0.00000 0.00060 0.00060 3.13173 D36 -0.00087 0.00000 0.00000 0.00008 0.00008 -0.00080 D37 -0.00256 -0.00000 0.00000 -0.00029 -0.00029 -0.00284 D38 -3.13372 -0.00000 0.00000 -0.00033 -0.00033 -3.13405 D39 3.12940 0.00000 0.00000 0.00024 0.00024 3.12964 D40 -0.00177 0.00000 0.00000 0.00020 0.00020 -0.00157 D41 0.00667 -0.00000 0.00000 -0.00038 -0.00038 0.00630 D42 -3.12823 0.00000 0.00000 0.00014 0.00014 -3.12808 D43 3.13785 -0.00000 0.00000 -0.00034 -0.00034 3.13751 D44 0.00295 0.00000 0.00000 0.00018 0.00018 0.00313 D45 0.00005 0.00000 0.00000 0.00027 0.00027 0.00032 D46 -3.11458 0.00000 0.00000 0.00091 0.00091 -3.11367 D47 3.13497 -0.00000 0.00000 -0.00025 -0.00025 3.13473 D48 0.02034 0.00000 0.00000 0.00040 0.00040 0.02073 Item Value Threshold Converged? Maximum Force 0.000308 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.105172 0.001800 NO RMS Displacement 0.026085 0.001200 NO Predicted change in Energy= 2.805682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000536 -0.004933 -0.001741 2 6 0 0.001194 -0.004010 1.502126 3 6 0 1.373970 -0.012102 2.235608 4 6 0 2.627527 0.034490 1.358458 5 1 0 3.512415 -0.060755 1.992056 6 1 0 2.646868 -0.779331 0.631593 7 1 0 2.714057 0.971815 0.807951 8 6 0 -0.391906 -1.167139 -0.667983 9 6 0 -0.366990 -1.238972 -2.058123 10 6 0 0.044436 -0.141228 -2.802495 11 6 0 0.426880 1.028026 -2.148396 12 6 0 0.405019 1.095649 -0.762596 13 1 0 0.679563 2.018060 -0.266129 14 1 0 0.737180 1.893093 -2.722451 15 1 0 0.058897 -0.189880 -3.884725 16 1 0 -0.677395 -2.150252 -2.555388 17 1 0 -0.723337 -2.025944 -0.094277 18 1 0 1.405161 0.807752 2.951388 19 1 0 1.403446 -0.929150 2.832001 20 35 0 -1.127789 1.540405 2.186354 21 1 0 -0.589651 -0.846855 1.845069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503868 0.000000 3 C 2.625282 1.556463 0.000000 4 C 2.958510 2.630541 1.530675 0.000000 5 H 4.038767 3.545691 2.152820 1.092495 0.000000 6 H 2.829113 2.891114 2.186727 1.091334 1.765328 7 H 2.995470 2.965424 2.191376 1.090470 1.762294 8 C 1.395927 2.493346 3.589328 3.829798 4.852177 9 C 2.426239 3.786300 4.792941 4.718248 5.730788 10 C 2.804412 4.307025 5.212180 4.900690 5.917861 11 C 2.420104 3.817410 4.604166 4.257698 5.277245 12 C 1.397779 2.549762 3.339941 3.250303 4.310602 13 H 2.150228 2.770502 3.295823 3.220000 4.176832 14 H 3.398148 4.689107 5.349544 4.866378 5.809133 15 H 3.887824 5.390366 6.262548 5.842874 6.817625 16 H 3.403395 4.640071 5.633243 5.569003 6.526849 17 H 2.148730 2.676129 3.725939 4.193342 5.114328 18 H 3.369629 2.174957 1.088794 2.151636 2.472882 19 H 3.294303 2.142606 1.094317 2.144366 2.430508 20 Br 2.906708 2.031745 2.944741 4.129841 4.912531 21 H 2.113732 1.084940 2.169134 3.371022 4.179295 6 7 8 9 10 6 H 0.000000 7 H 1.761286 0.000000 8 C 3.327679 4.049756 0.000000 9 C 4.065610 4.753401 1.392217 0.000000 10 C 4.355776 4.626129 2.408117 1.388669 0.000000 11 C 3.990392 3.738226 2.771423 2.403676 1.393293 12 C 3.238085 2.795284 2.400886 2.779360 2.412690 13 H 3.535759 2.527340 3.384528 3.861965 3.391027 14 H 4.694504 4.149764 3.854958 3.386791 2.150527 15 H 5.238528 5.515490 3.392003 2.149057 1.083420 16 H 4.804893 5.706251 2.147163 1.083538 2.149018 17 H 3.665954 4.649329 1.084680 2.145460 3.387635 18 H 3.072803 2.516833 4.497721 5.694278 5.988264 19 H 2.531865 3.070529 3.940789 5.209966 5.849382 20 Br 4.695369 4.121052 4.002445 5.130238 5.393572 21 H 3.457187 3.911223 2.541086 3.929153 4.743398 11 12 13 14 15 11 C 0.000000 12 C 1.387622 0.000000 13 H 2.141715 1.082911 0.000000 14 H 1.083589 2.141794 2.460173 0.000000 15 H 2.152567 3.394124 4.284211 2.479865 0.000000 16 H 3.389177 3.862848 4.945389 4.286907 2.480387 17 H 3.856052 3.385879 4.283881 4.939561 4.283750 18 H 5.197437 3.857051 3.513368 5.815205 7.038475 19 H 5.439539 4.244737 4.336873 6.265852 6.889756 20 Br 4.633529 3.353150 3.083723 5.262971 6.423404 21 H 4.527282 3.400383 3.778333 5.489083 5.803686 16 17 18 19 20 16 H 0.000000 17 H 2.464676 0.000000 18 H 6.588733 4.672944 0.000000 19 H 5.902961 3.780115 1.741001 0.000000 20 Br 6.025606 4.252494 2.745522 3.594817 0.000000 21 H 4.590269 2.273585 2.817967 2.225588 2.470846 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.714623 0.047138 0.288607 2 6 0 -0.683189 0.469271 0.648528 3 6 0 -1.140701 1.904236 0.255926 4 6 0 -0.138773 2.761680 -0.521183 5 1 0 -0.553221 3.763367 -0.656835 6 1 0 0.810129 2.860750 0.008705 7 1 0 0.075508 2.355500 -1.510236 8 6 0 1.656455 -0.082348 1.310761 9 6 0 2.976250 -0.424838 1.029494 10 6 0 3.369836 -0.651472 -0.282805 11 6 0 2.435336 -0.536798 -1.309851 12 6 0 1.121464 -0.191318 -1.027222 13 1 0 0.398029 -0.130601 -1.830746 14 1 0 2.731597 -0.724313 -2.335148 15 1 0 4.394092 -0.925064 -0.506067 16 1 0 3.690946 -0.521723 1.838122 17 1 0 1.355029 0.083994 2.339354 18 1 0 -2.073152 1.845079 -0.303100 19 1 0 -1.385646 2.419803 1.189587 20 35 0 -2.014109 -0.889532 -0.065821 21 1 0 -0.817306 0.333529 1.716555 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4420905 0.5867289 0.5026840 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.3551023531 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999981 -0.005969 -0.000334 -0.001419 Ang= -0.70 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) = -2923.82673899 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0015 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 0.000147564 0.000159728 0.000295989 2 6 -0.000064255 0.000370725 0.000315272 3 6 -0.000089540 -0.000650677 -0.000421915 4 6 -0.000096938 0.000007454 0.000055453 5 1 0.000008894 0.000024496 -0.000005707 6 1 0.000104877 -0.000015941 -0.000085582 7 1 -0.000116256 0.000039747 0.000130187 8 6 -0.000088704 -0.000062147 -0.000004878 9 6 0.000059249 -0.000032807 0.000057660 10 6 0.000015429 0.000044773 0.000023765 11 6 -0.000023751 0.000061871 -0.000049055 12 6 -0.000092237 0.000016820 -0.000038501 13 1 -0.000017720 0.000017297 0.000024480 14 1 0.000005439 -0.000000329 -0.000019903 15 1 0.000005115 0.000016200 0.000002545 16 1 0.000001593 -0.000001250 0.000022845 17 1 -0.000013680 -0.000001641 -0.000010449 18 1 -0.000005261 0.000363040 0.000068832 19 1 -0.000185874 0.000272011 -0.000051146 20 35 0.000588624 -0.000525267 -0.000388932 21 1 -0.000142569 -0.000104101 0.000079042 ------------------------------------------------------------------- Cartesian Forces: Max 0.000650677 RMS 0.000184744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000857244 RMS 0.000131776 Search for a saddle point. Step number 3 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.00371 0.00361 0.00731 0.01558 0.02141 Eigenvalues --- 0.02167 0.02183 0.02196 0.02204 0.02213 Eigenvalues --- 0.02218 0.02227 0.03163 0.04397 0.04705 Eigenvalues --- 0.05318 0.05333 0.05665 0.09002 0.11359 Eigenvalues --- 0.12664 0.13437 0.15994 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16054 Eigenvalues --- 0.19243 0.21984 0.22000 0.22004 0.23323 Eigenvalues --- 0.23470 0.24996 0.27158 0.29364 0.31980 Eigenvalues --- 0.34421 0.34524 0.34634 0.34776 0.34885 Eigenvalues --- 0.35358 0.35435 0.35562 0.35571 0.35584 Eigenvalues --- 0.35629 0.42432 0.42524 0.46361 0.46580 Eigenvalues --- 0.47180 0.47518 Eigenvectors required to have negative eigenvalues: D21 D22 D18 D19 D23 1 -0.34236 -0.34013 -0.33844 -0.33621 -0.33132 D15 D16 D20 D17 D6 1 -0.33019 -0.32796 -0.32740 -0.31916 0.02639 RFO step: Lambda0=5.844786835D-08 Lambda=-1.77586803D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00488893 RMS(Int)= 0.00000981 Iteration 2 RMS(Cart)= 0.00001199 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84190 -0.00030 0.00000 -0.00088 -0.00088 2.84102 R2 2.63792 0.00002 0.00000 0.00003 0.00003 2.63795 R3 2.64142 0.00005 0.00000 0.00010 0.00010 2.64152 R4 2.94129 -0.00048 0.00000 -0.00168 -0.00168 2.93961 R5 3.83944 -0.00086 0.00000 -0.00647 -0.00647 3.83297 R6 2.05024 0.00018 0.00000 0.00052 0.00052 2.05076 R7 2.89256 -0.00013 0.00000 -0.00042 -0.00042 2.89213 R8 2.05752 0.00032 0.00000 0.00091 0.00091 2.05844 R9 2.06796 -0.00026 0.00000 -0.00078 -0.00078 2.06718 R10 2.06452 0.00000 0.00000 0.00001 0.00001 2.06452 R11 2.06232 0.00007 0.00000 0.00021 0.00021 2.06254 R12 2.06069 -0.00004 0.00000 -0.00012 -0.00012 2.06057 R13 2.63091 -0.00004 0.00000 -0.00009 -0.00009 2.63082 R14 2.04975 -0.00000 0.00000 -0.00000 -0.00000 2.04975 R15 2.62420 0.00008 0.00000 0.00016 0.00016 2.62436 R16 2.04759 -0.00001 0.00000 -0.00003 -0.00003 2.04756 R17 2.63294 -0.00003 0.00000 -0.00006 -0.00006 2.63289 R18 2.04737 -0.00000 0.00000 -0.00001 -0.00001 2.04736 R19 2.62223 0.00000 0.00000 0.00001 0.00001 2.62224 R20 2.04769 0.00001 0.00000 0.00003 0.00003 2.04772 R21 2.04641 0.00002 0.00000 0.00007 0.00007 2.04647 A1 2.06907 0.00001 0.00000 0.00009 0.00009 2.06916 A2 2.14566 -0.00004 0.00000 -0.00018 -0.00018 2.14548 A3 2.06815 0.00003 0.00000 0.00014 0.00014 2.06829 A4 2.06194 0.00007 0.00000 -0.00035 -0.00035 2.06159 A5 1.91452 -0.00016 0.00000 -0.00185 -0.00185 1.91267 A6 1.89165 0.00005 0.00000 0.00133 0.00133 1.89298 A7 1.91277 -0.00006 0.00000 -0.00126 -0.00127 1.91150 A8 1.90426 0.00001 0.00000 0.00114 0.00114 1.90541 A9 1.75327 0.00009 0.00000 0.00133 0.00133 1.75460 A10 2.03992 0.00013 0.00000 0.00038 0.00037 2.04029 A11 1.90832 -0.00008 0.00000 -0.00213 -0.00213 1.90619 A12 1.85974 -0.00013 0.00000 0.00062 0.00061 1.86035 A13 1.90746 -0.00013 0.00000 -0.00231 -0.00232 1.90515 A14 1.89205 0.00016 0.00000 0.00326 0.00326 1.89531 A15 1.84623 0.00004 0.00000 0.00038 0.00038 1.84661 A16 1.90534 0.00002 0.00000 0.00009 0.00009 1.90543 A17 1.95356 0.00023 0.00000 0.00179 0.00179 1.95535 A18 1.96107 -0.00029 0.00000 -0.00209 -0.00209 1.95898 A19 1.88273 -0.00007 0.00000 0.00010 0.00010 1.88284 A20 1.87910 0.00006 0.00000 -0.00022 -0.00022 1.87888 A21 1.87899 0.00004 0.00000 0.00034 0.00034 1.87933 A22 2.11121 -0.00006 0.00000 -0.00028 -0.00028 2.11093 A23 2.08594 0.00004 0.00000 0.00022 0.00022 2.08615 A24 2.08604 0.00002 0.00000 0.00007 0.00007 2.08610 A25 2.09410 0.00003 0.00000 0.00012 0.00012 2.09423 A26 2.09037 -0.00004 0.00000 -0.00019 -0.00019 2.09018 A27 2.09868 0.00001 0.00000 0.00006 0.00006 2.09874 A28 2.08641 0.00004 0.00000 0.00016 0.00016 2.08656 A29 2.09890 -0.00000 0.00000 0.00002 0.00002 2.09893 A30 2.09783 -0.00004 0.00000 -0.00018 -0.00018 2.09764 A31 2.10066 -0.00006 0.00000 -0.00028 -0.00028 2.10038 A32 2.09423 0.00001 0.00000 0.00004 0.00004 2.09427 A33 2.08827 0.00005 0.00000 0.00025 0.00025 2.08851 A34 2.10575 0.00003 0.00000 0.00012 0.00012 2.10587 A35 2.08805 -0.00003 0.00000 -0.00018 -0.00018 2.08786 A36 2.08906 0.00001 0.00000 0.00006 0.00006 2.08911 D1 1.89010 0.00006 0.00000 -0.00417 -0.00417 1.88593 D2 -2.18457 -0.00012 0.00000 -0.00796 -0.00796 -2.19253 D3 -0.28588 -0.00006 0.00000 -0.00664 -0.00664 -0.29252 D4 -1.22470 0.00002 0.00000 -0.00636 -0.00636 -1.23106 D5 0.98382 -0.00015 0.00000 -0.01016 -0.01016 0.97366 D6 2.88251 -0.00009 0.00000 -0.00884 -0.00884 2.87367 D7 -3.10231 0.00001 0.00000 0.00017 0.00016 -3.10215 D8 0.04185 -0.00001 0.00000 -0.00088 -0.00088 0.04097 D9 0.01370 0.00005 0.00000 0.00226 0.00226 0.01595 D10 -3.12533 0.00002 0.00000 0.00121 0.00121 -3.12411 D11 3.10462 0.00002 0.00000 0.00102 0.00102 3.10564 D12 -0.06456 0.00001 0.00000 0.00060 0.00060 -0.06396 D13 -0.01019 -0.00002 0.00000 -0.00117 -0.00117 -0.01137 D14 3.10381 -0.00003 0.00000 -0.00159 -0.00159 3.10222 D15 0.04025 -0.00001 0.00000 -0.00063 -0.00063 0.03962 D16 2.21802 -0.00015 0.00000 -0.00533 -0.00533 2.21269 D17 -2.07737 -0.00020 0.00000 -0.00559 -0.00559 -2.08297 D18 -2.16911 0.00021 0.00000 0.00344 0.00344 -2.16567 D19 0.00866 0.00008 0.00000 -0.00125 -0.00125 0.00741 D20 1.99646 0.00002 0.00000 -0.00152 -0.00152 1.99494 D21 2.21000 0.00013 0.00000 0.00194 0.00194 2.21194 D22 -1.89542 -0.00001 0.00000 -0.00276 -0.00276 -1.89817 D23 0.09238 -0.00007 0.00000 -0.00302 -0.00302 0.08936 D24 -3.05975 -0.00010 0.00000 -0.00245 -0.00245 -3.06221 D25 -0.97662 -0.00002 0.00000 -0.00115 -0.00115 -0.97777 D26 1.14012 -0.00001 0.00000 -0.00092 -0.00092 1.13920 D27 1.04523 0.00001 0.00000 0.00215 0.00215 1.04738 D28 3.12836 0.00008 0.00000 0.00345 0.00345 3.13182 D29 -1.03809 0.00010 0.00000 0.00368 0.00368 -1.03441 D30 -0.95917 -0.00006 0.00000 0.00116 0.00117 -0.95801 D31 1.12396 0.00002 0.00000 0.00247 0.00247 1.12643 D32 -3.04249 0.00003 0.00000 0.00270 0.00270 -3.03979 D33 -0.00729 -0.00004 0.00000 -0.00179 -0.00179 -0.00908 D34 -3.13982 -0.00002 0.00000 -0.00100 -0.00100 -3.14082 D35 3.13173 -0.00002 0.00000 -0.00075 -0.00075 3.13098 D36 -0.00080 0.00000 0.00000 0.00004 0.00004 -0.00075 D37 -0.00284 0.00001 0.00000 0.00020 0.00020 -0.00264 D38 -3.13405 0.00001 0.00000 0.00062 0.00062 -3.13343 D39 3.12964 -0.00001 0.00000 -0.00060 -0.00060 3.12904 D40 -0.00157 -0.00000 0.00000 -0.00018 -0.00018 -0.00175 D41 0.00630 0.00002 0.00000 0.00088 0.00088 0.00717 D42 -3.12808 0.00001 0.00000 0.00037 0.00037 -3.12771 D43 3.13751 0.00001 0.00000 0.00046 0.00046 3.13797 D44 0.00313 -0.00000 0.00000 -0.00005 -0.00005 0.00309 D45 0.00032 -0.00001 0.00000 -0.00038 -0.00038 -0.00006 D46 -3.11367 -0.00000 0.00000 0.00004 0.00004 -3.11363 D47 3.13473 0.00000 0.00000 0.00012 0.00012 3.13485 D48 0.02073 0.00001 0.00000 0.00055 0.00055 0.02128 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.018740 0.001800 NO RMS Displacement 0.004888 0.001200 NO Predicted change in Energy=-8.855316D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001137 -0.004688 -0.001348 2 6 0 0.001353 -0.003436 1.502052 3 6 0 1.373367 -0.013971 2.235044 4 6 0 2.627117 0.029170 1.358385 5 1 0 3.511742 -0.065019 1.992512 6 1 0 2.647160 -0.785356 0.632161 7 1 0 2.713461 0.966187 0.807454 8 6 0 -0.388459 -1.167882 -0.667571 9 6 0 -0.362618 -1.239538 -2.057654 10 6 0 0.044768 -0.140144 -2.801967 11 6 0 0.422534 1.030656 -2.147979 12 6 0 0.400985 1.097696 -0.762137 13 1 0 0.671743 2.021118 -0.265392 14 1 0 0.729287 1.896976 -2.722083 15 1 0 0.059343 -0.188589 -3.884201 16 1 0 -0.669891 -2.151848 -2.554944 17 1 0 -0.717377 -2.027760 -0.094026 18 1 0 1.406112 0.810242 2.946471 19 1 0 1.399345 -0.927555 2.836141 20 35 0 -1.117872 1.545938 2.180921 21 1 0 -0.593159 -0.843457 1.846459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503401 0.000000 3 C 2.623843 1.555574 0.000000 4 C 2.957328 2.629893 1.530451 0.000000 5 H 4.037755 3.545021 2.152690 1.092498 0.000000 6 H 2.830586 2.892819 2.187880 1.091447 1.765487 7 H 2.992233 2.962797 2.189652 1.090405 1.762102 8 C 1.395944 2.493021 3.586184 3.825065 4.848084 9 C 2.426019 3.785754 4.789877 4.713540 5.726606 10 C 2.804233 4.306409 5.210814 4.899564 5.917144 11 C 2.420235 3.816997 4.605021 4.261190 5.280850 12 C 1.397830 2.549265 3.341321 3.254846 4.314720 13 H 2.150191 2.769856 3.299400 3.229240 4.185175 14 H 3.398372 4.688792 5.351604 4.872441 5.815401 15 H 3.887641 5.389746 6.261175 5.841711 6.816897 16 H 3.403150 4.639554 5.629335 5.562486 6.520757 17 H 2.148877 2.676178 3.721710 4.186418 5.107979 18 H 3.365665 2.172962 1.089278 2.150103 2.471800 19 H 3.295150 2.142001 1.093905 2.146278 2.432673 20 Br 2.901537 2.028321 2.939815 4.123359 4.905508 21 H 2.114500 1.085217 2.169395 3.371924 4.180612 6 7 8 9 10 6 H 0.000000 7 H 1.761542 0.000000 8 C 3.324246 4.043743 0.000000 9 C 4.062038 4.747244 1.392169 0.000000 10 C 4.356832 4.623182 2.408231 1.388752 0.000000 11 C 3.997004 3.739931 2.771802 2.403831 1.393263 12 C 3.245806 2.797938 2.401043 2.779229 2.412476 13 H 3.547418 2.536235 3.384598 3.861863 3.390924 14 H 4.703626 4.154629 3.855351 3.386951 2.150536 15 H 5.239318 5.512665 3.392086 2.149143 1.083415 16 H 4.798726 5.698678 2.146991 1.083524 2.149119 17 H 3.659375 4.641879 1.084680 2.145456 3.387758 18 H 3.072810 2.511748 4.493858 5.689575 5.983396 19 H 2.536688 3.070624 3.940812 5.210670 5.851765 20 Br 4.691381 4.111160 4.001346 5.127845 5.387372 21 H 3.460862 3.909998 2.543128 3.930919 4.744414 11 12 13 14 15 11 C 0.000000 12 C 1.387629 0.000000 13 H 2.141788 1.082948 0.000000 14 H 1.083607 2.141966 2.460499 0.000000 15 H 2.152425 3.393895 4.284113 2.479702 0.000000 16 H 3.389299 3.862702 4.945269 4.287028 2.480542 17 H 3.856427 3.386086 4.283974 4.939946 4.283837 18 H 5.193209 3.853140 3.510211 5.811333 7.033457 19 H 5.443363 4.248055 4.340919 6.270631 6.892363 20 Br 4.623606 3.342071 3.068055 5.251159 6.417173 21 H 4.527633 3.400172 3.776994 5.489117 5.804745 16 17 18 19 20 16 H 0.000000 17 H 2.464502 0.000000 18 H 6.584021 4.669912 0.000000 19 H 5.902917 3.778471 1.741308 0.000000 20 Br 6.025174 4.255243 2.738213 3.589409 0.000000 21 H 4.592399 2.276727 2.818125 2.226346 2.469087 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713226 0.049397 0.289747 2 6 0 -0.684313 0.471336 0.649001 3 6 0 -1.144004 1.902373 0.248217 4 6 0 -0.144477 2.756843 -0.534793 5 1 0 -0.561844 3.756227 -0.678276 6 1 0 0.805105 2.862859 -0.007241 7 1 0 0.068917 2.342948 -1.520763 8 6 0 1.658179 -0.067369 1.310575 9 6 0 2.978016 -0.409040 1.028752 10 6 0 3.368011 -0.649673 -0.282214 11 6 0 2.430014 -0.549602 -1.307556 12 6 0 1.116339 -0.203647 -1.024558 13 1 0 0.389925 -0.154278 -1.826220 14 1 0 2.723527 -0.748435 -2.331528 15 1 0 4.392228 -0.923245 -0.505658 16 1 0 3.695431 -0.495053 1.836182 17 1 0 1.359517 0.109263 2.338258 18 1 0 -2.074676 1.835722 -0.313863 19 1 0 -1.393983 2.421945 1.177832 20 35 0 -2.009464 -0.890049 -0.061416 21 1 0 -0.818847 0.340058 1.717815 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4440226 0.5879619 0.5037557 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.9395124607 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 0.003227 -0.000341 -0.000633 Ang= 0.38 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) = -2923.82674718 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0015 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 -0.000018856 -0.000014416 -0.000138175 2 6 -0.000182836 0.000262228 0.000241743 3 6 0.000102471 -0.000086409 -0.000041236 4 6 -0.000034248 -0.000117233 0.000030276 5 1 0.000007381 0.000001665 -0.000011481 6 1 0.000033304 0.000018427 -0.000015755 7 1 -0.000048595 0.000036909 0.000015671 8 6 0.000121903 -0.000024152 -0.000021549 9 6 -0.000013853 0.000015971 -0.000014206 10 6 -0.000011228 -0.000002026 -0.000007886 11 6 0.000021487 -0.000032998 -0.000008205 12 6 -0.000009685 -0.000025044 -0.000026379 13 1 0.000008525 -0.000018491 -0.000002962 14 1 -0.000006925 -0.000002940 0.000000348 15 1 0.000001635 -0.000005041 -0.000003355 16 1 -0.000002676 -0.000000098 -0.000006875 17 1 -0.000003119 0.000000430 0.000000518 18 1 0.000064625 0.000000324 0.000030962 19 1 0.000008968 0.000037278 -0.000013250 20 35 -0.000067513 0.000034191 0.000058641 21 1 0.000029235 -0.000078576 -0.000066847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000262228 RMS 0.000065399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230593 RMS 0.000051160 Search for a saddle point. Step number 4 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00369 0.00095 0.00381 0.01632 0.02144 Eigenvalues --- 0.02167 0.02184 0.02198 0.02210 0.02215 Eigenvalues --- 0.02218 0.02227 0.03164 0.04692 0.04866 Eigenvalues --- 0.05326 0.05351 0.05641 0.09046 0.11360 Eigenvalues --- 0.12637 0.13639 0.15986 0.15994 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16002 Eigenvalues --- 0.19249 0.21999 0.22002 0.22024 0.23443 Eigenvalues --- 0.23590 0.25024 0.27262 0.29361 0.32161 Eigenvalues --- 0.34414 0.34524 0.34635 0.34777 0.34879 Eigenvalues --- 0.35355 0.35435 0.35562 0.35571 0.35584 Eigenvalues --- 0.35630 0.42433 0.42524 0.46362 0.46580 Eigenvalues --- 0.47184 0.47518 Eigenvectors required to have negative eigenvalues: D22 D21 D19 D18 D23 1 -0.34181 -0.34037 -0.33677 -0.33533 -0.33273 D16 D15 D20 D17 D25 1 -0.33000 -0.32856 -0.32768 -0.32092 0.01808 RFO step: Lambda0=7.363931124D-08 Lambda=-1.20617447D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02734627 RMS(Int)= 0.00019179 Iteration 2 RMS(Cart)= 0.00029783 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84102 0.00023 0.00000 0.00270 0.00270 2.84372 R2 2.63795 0.00003 0.00000 0.00021 0.00021 2.63816 R3 2.64152 -0.00001 0.00000 -0.00006 -0.00006 2.64146 R4 2.93961 0.00012 0.00000 0.00148 0.00148 2.94109 R5 3.83297 0.00008 0.00000 0.00050 0.00050 3.83347 R6 2.05076 0.00002 0.00000 0.00034 0.00034 2.05111 R7 2.89213 -0.00005 0.00000 -0.00064 -0.00064 2.89149 R8 2.05844 0.00002 0.00000 0.00039 0.00039 2.05882 R9 2.06718 -0.00004 0.00000 -0.00058 -0.00058 2.06660 R10 2.06452 -0.00000 0.00000 -0.00001 -0.00001 2.06451 R11 2.06254 -0.00000 0.00000 0.00002 0.00002 2.06255 R12 2.06057 0.00002 0.00000 0.00019 0.00019 2.06076 R13 2.63082 0.00002 0.00000 0.00012 0.00012 2.63094 R14 2.04975 0.00000 0.00000 0.00001 0.00001 2.04976 R15 2.62436 -0.00003 0.00000 -0.00025 -0.00025 2.62411 R16 2.04756 0.00000 0.00000 0.00004 0.00004 2.04760 R17 2.63289 -0.00001 0.00000 -0.00013 -0.00013 2.63275 R18 2.04736 0.00000 0.00000 0.00004 0.00004 2.04740 R19 2.62224 0.00003 0.00000 0.00022 0.00022 2.62246 R20 2.04772 -0.00000 0.00000 -0.00004 -0.00004 2.04768 R21 2.04647 -0.00001 0.00000 -0.00014 -0.00014 2.04634 A1 2.06916 -0.00004 0.00000 -0.00062 -0.00062 2.06854 A2 2.14548 0.00010 0.00000 0.00139 0.00139 2.14687 A3 2.06829 -0.00006 0.00000 -0.00088 -0.00088 2.06741 A4 2.06159 -0.00023 0.00000 -0.00415 -0.00417 2.05742 A5 1.91267 0.00014 0.00000 0.00413 0.00414 1.91680 A6 1.89298 0.00000 0.00000 -0.00341 -0.00343 1.88955 A7 1.91150 0.00010 0.00000 0.00348 0.00349 1.91499 A8 1.90541 0.00004 0.00000 -0.00152 -0.00154 1.90386 A9 1.75460 -0.00003 0.00000 0.00240 0.00240 1.75700 A10 2.04029 -0.00007 0.00000 -0.00146 -0.00146 2.03883 A11 1.90619 0.00008 0.00000 0.00108 0.00108 1.90727 A12 1.86035 0.00002 0.00000 0.00150 0.00150 1.86185 A13 1.90515 -0.00002 0.00000 -0.00246 -0.00246 1.90269 A14 1.89531 0.00002 0.00000 0.00180 0.00180 1.89711 A15 1.84661 -0.00002 0.00000 -0.00024 -0.00024 1.84637 A16 1.90543 0.00003 0.00000 0.00077 0.00076 1.90619 A17 1.95535 0.00007 0.00000 0.00271 0.00270 1.95805 A18 1.95898 -0.00011 0.00000 -0.00364 -0.00364 1.95534 A19 1.88284 -0.00003 0.00000 0.00035 0.00035 1.88318 A20 1.87888 0.00002 0.00000 -0.00026 -0.00026 1.87862 A21 1.87933 0.00001 0.00000 0.00009 0.00010 1.87943 A22 2.11093 0.00004 0.00000 0.00064 0.00064 2.11157 A23 2.08615 -0.00002 0.00000 -0.00031 -0.00031 2.08584 A24 2.08610 -0.00002 0.00000 -0.00033 -0.00033 2.08577 A25 2.09423 0.00000 0.00000 0.00002 0.00002 2.09424 A26 2.09018 0.00001 0.00000 0.00010 0.00010 2.09028 A27 2.09874 -0.00001 0.00000 -0.00012 -0.00012 2.09862 A28 2.08656 -0.00002 0.00000 -0.00039 -0.00039 2.08618 A29 2.09893 0.00001 0.00000 0.00012 0.00012 2.09905 A30 2.09764 0.00001 0.00000 0.00027 0.00027 2.09792 A31 2.10038 0.00002 0.00000 0.00029 0.00029 2.10068 A32 2.09427 -0.00001 0.00000 -0.00023 -0.00023 2.09404 A33 2.08851 -0.00001 0.00000 -0.00007 -0.00007 2.08845 A34 2.10587 0.00002 0.00000 0.00035 0.00035 2.10622 A35 2.08786 -0.00001 0.00000 -0.00030 -0.00030 2.08756 A36 2.08911 -0.00000 0.00000 -0.00003 -0.00003 2.08909 D1 1.88593 -0.00010 0.00000 -0.04601 -0.04600 1.83993 D2 -2.19253 -0.00002 0.00000 -0.04075 -0.04075 -2.23328 D3 -0.29252 0.00002 0.00000 -0.03767 -0.03768 -0.33020 D4 -1.23106 -0.00007 0.00000 -0.04096 -0.04095 -1.27201 D5 0.97366 0.00002 0.00000 -0.03570 -0.03570 0.93796 D6 2.87367 0.00005 0.00000 -0.03262 -0.03263 2.84104 D7 -3.10215 0.00001 0.00000 0.00247 0.00247 -3.09968 D8 0.04097 0.00002 0.00000 0.00363 0.00363 0.04460 D9 0.01595 -0.00003 0.00000 -0.00232 -0.00232 0.01364 D10 -3.12411 -0.00001 0.00000 -0.00116 -0.00116 -3.12527 D11 3.10564 -0.00002 0.00000 -0.00328 -0.00328 3.10236 D12 -0.06396 -0.00001 0.00000 -0.00245 -0.00245 -0.06641 D13 -0.01137 0.00002 0.00000 0.00177 0.00177 -0.00960 D14 3.10222 0.00002 0.00000 0.00259 0.00259 3.10481 D15 0.03962 0.00008 0.00000 0.00955 0.00955 0.04917 D16 2.21269 0.00007 0.00000 0.00600 0.00600 2.21869 D17 -2.08297 0.00009 0.00000 0.00701 0.00701 -2.07596 D18 -2.16567 -0.00002 0.00000 0.00399 0.00399 -2.16168 D19 0.00741 -0.00003 0.00000 0.00044 0.00044 0.00785 D20 1.99494 -0.00001 0.00000 0.00145 0.00145 1.99638 D21 2.21194 -0.00006 0.00000 0.00022 0.00023 2.21217 D22 -1.89817 -0.00007 0.00000 -0.00332 -0.00332 -1.90149 D23 0.08936 -0.00005 0.00000 -0.00232 -0.00231 0.08704 D24 -3.06221 0.00000 0.00000 0.00719 0.00720 -3.05501 D25 -0.97777 0.00003 0.00000 0.00984 0.00984 -0.96793 D26 1.13920 0.00002 0.00000 0.00929 0.00929 1.14849 D27 1.04738 -0.00003 0.00000 0.00895 0.00895 1.05632 D28 3.13182 -0.00000 0.00000 0.01159 0.01159 -3.13978 D29 -1.03441 -0.00001 0.00000 0.01105 0.01104 -1.02336 D30 -0.95801 -0.00001 0.00000 0.00957 0.00957 -0.94843 D31 1.12643 0.00002 0.00000 0.01222 0.01222 1.13865 D32 -3.03979 0.00001 0.00000 0.01167 0.01167 -3.02812 D33 -0.00908 0.00002 0.00000 0.00119 0.00119 -0.00789 D34 -3.14082 0.00001 0.00000 0.00109 0.00109 -3.13973 D35 3.13098 0.00000 0.00000 0.00003 0.00003 3.13101 D36 -0.00075 -0.00000 0.00000 -0.00007 -0.00007 -0.00082 D37 -0.00264 0.00000 0.00000 0.00052 0.00052 -0.00212 D38 -3.13343 -0.00001 0.00000 -0.00044 -0.00044 -3.13387 D39 3.12904 0.00001 0.00000 0.00062 0.00062 3.12966 D40 -0.00175 -0.00000 0.00000 -0.00034 -0.00034 -0.00209 D41 0.00717 -0.00001 0.00000 -0.00107 -0.00107 0.00610 D42 -3.12771 -0.00001 0.00000 -0.00074 -0.00074 -3.12845 D43 3.13797 -0.00000 0.00000 -0.00011 -0.00011 3.13786 D44 0.00309 0.00000 0.00000 0.00022 0.00022 0.00330 D45 -0.00006 0.00000 0.00000 -0.00009 -0.00009 -0.00015 D46 -3.11363 -0.00000 0.00000 -0.00091 -0.00091 -3.11454 D47 3.13485 -0.00000 0.00000 -0.00042 -0.00042 3.13443 D48 0.02128 -0.00001 0.00000 -0.00124 -0.00124 0.02004 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.097180 0.001800 NO RMS Displacement 0.027362 0.001200 NO Predicted change in Energy=-6.057993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003101 0.008938 0.000653 2 6 0 -0.004055 0.015728 1.505468 3 6 0 1.370569 -0.021703 2.234340 4 6 0 2.620547 0.004460 1.352235 5 1 0 3.506435 -0.115110 1.980286 6 1 0 2.621328 -0.799916 0.614499 7 1 0 2.721850 0.947538 0.814141 8 6 0 -0.363707 -1.166387 -0.660814 9 6 0 -0.332803 -1.245094 -2.050475 10 6 0 0.051978 -0.141177 -2.799853 11 6 0 0.402600 1.040802 -2.151025 12 6 0 0.375440 1.115062 -0.765535 13 1 0 0.625731 2.046516 -0.273227 14 1 0 0.692225 1.910390 -2.729027 15 1 0 0.070756 -0.195254 -3.881775 16 1 0 -0.618465 -2.166704 -2.543530 17 1 0 -0.674980 -2.030371 -0.083595 18 1 0 1.422081 0.800336 2.947481 19 1 0 1.383338 -0.936558 2.833370 20 35 0 -1.097053 1.583469 2.185692 21 1 0 -0.610631 -0.816226 1.848989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504830 0.000000 3 C 2.622454 1.556357 0.000000 4 C 2.951325 2.629095 1.530110 0.000000 5 H 4.031275 3.544871 2.152950 1.092494 0.000000 6 H 2.814015 2.889937 2.189497 1.091455 1.765714 7 H 2.994678 2.962560 2.186859 1.090506 1.762012 8 C 1.396053 2.493897 3.563696 3.785369 4.801936 9 C 2.426608 3.787146 4.770514 4.675692 5.680110 10 C 2.805068 4.308543 5.205387 4.884525 5.897769 11 C 2.420548 3.819173 4.614900 4.273887 5.295059 12 C 1.397801 2.551471 3.358833 3.280074 4.342347 13 H 2.149922 2.772091 3.334697 3.285027 4.248458 14 H 3.398552 4.691002 5.369185 4.899764 5.848081 15 H 3.888496 5.391892 6.255117 5.825477 6.795151 16 H 3.403669 4.640570 5.602261 5.511999 6.456683 17 H 2.148790 2.676149 3.686710 4.130694 5.041037 18 H 3.367678 2.174598 1.089483 2.148150 2.473467 19 H 3.292486 2.143602 1.093599 2.147083 2.431064 20 Br 2.906935 2.028587 2.944164 4.124132 4.911158 21 H 2.113370 1.085398 2.169082 3.370579 4.178402 6 7 8 9 10 6 H 0.000000 7 H 1.761692 0.000000 8 C 3.266674 4.020552 0.000000 9 C 4.003394 4.727005 1.392231 0.000000 10 C 4.323575 4.623254 2.408182 1.388618 0.000000 11 C 3.994886 3.765611 2.771216 2.403383 1.393193 12 C 3.258166 2.833563 2.400482 2.779032 2.412719 13 H 3.587846 2.604580 3.384074 3.861618 3.391022 14 H 4.716605 4.195296 3.854744 3.386473 2.150316 15 H 5.204567 5.512342 3.392116 2.149113 1.083435 16 H 4.726259 5.668348 2.147128 1.083545 2.148943 17 H 3.587060 4.605684 1.084685 2.145312 3.387563 18 H 3.072752 2.502440 4.480718 5.678290 5.982933 19 H 2.544539 3.068993 3.913350 5.185777 5.842804 20 Br 4.687807 4.107260 4.025183 5.150724 5.399105 21 H 3.459739 3.909886 2.546114 3.932803 4.744099 11 12 13 14 15 11 C 0.000000 12 C 1.387744 0.000000 13 H 2.141815 1.082875 0.000000 14 H 1.083583 2.142009 2.460468 0.000000 15 H 2.152546 3.394218 4.284291 2.479675 0.000000 16 H 3.388913 3.862525 4.945050 4.286608 2.480431 17 H 3.855846 3.385582 4.283551 4.939348 4.283684 18 H 5.204991 3.870529 3.544023 5.829894 7.032498 19 H 5.451237 4.263463 4.373059 6.286733 6.882266 20 Br 4.620667 3.331273 3.037875 5.240502 6.429758 21 H 4.524964 3.396755 3.771960 5.485445 5.804443 16 17 18 19 20 16 H 0.000000 17 H 2.464359 0.000000 18 H 6.566458 4.647363 0.000000 19 H 5.867839 3.733869 1.741070 0.000000 20 Br 6.054617 4.288082 2.745844 3.594769 0.000000 21 H 4.595441 2.283236 2.819907 2.226971 2.471540 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713918 0.047660 0.287784 2 6 0 -0.682587 0.486045 0.637219 3 6 0 -1.126222 1.914362 0.206702 4 6 0 -0.119017 2.736055 -0.600513 5 1 0 -0.519014 3.740259 -0.759005 6 1 0 0.839055 2.833813 -0.086883 7 1 0 0.073731 2.298673 -1.580691 8 6 0 1.670412 -0.002920 1.303425 9 6 0 2.989553 -0.353305 1.028825 10 6 0 3.368262 -0.668051 -0.269548 11 6 0 2.419617 -0.632490 -1.289251 12 6 0 1.106454 -0.278327 -1.013559 13 1 0 0.372337 -0.278587 -1.809607 14 1 0 2.704394 -0.888574 -2.302896 15 1 0 4.391983 -0.948262 -0.487058 16 1 0 3.715372 -0.387974 1.832601 17 1 0 1.381002 0.231856 2.322082 18 1 0 -2.059215 1.848133 -0.351967 19 1 0 -1.366896 2.458187 1.124465 20 35 0 -2.021761 -0.879534 -0.038777 21 1 0 -0.813440 0.381982 1.709664 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4507706 0.5861420 0.5022797 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.6698934410 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999862 0.016344 -0.000962 0.002672 Ang= 1.90 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) = -2923.82673232 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0015 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 0.000135395 0.000410204 -0.000227501 2 6 -0.000155298 -0.000229463 -0.000102149 3 6 -0.000089627 0.000330138 -0.000017979 4 6 0.000056899 0.000197530 -0.000140105 5 1 -0.000007766 0.000024806 0.000009970 6 1 -0.000049521 -0.000018943 0.000136605 7 1 0.000022736 0.000042186 -0.000210264 8 6 -0.000168920 -0.000040660 0.000188210 9 6 0.000008426 -0.000053778 0.000123948 10 6 0.000103417 0.000113643 -0.000024185 11 6 -0.000013594 -0.000080292 -0.000095052 12 6 0.000102424 -0.000108660 0.000195944 13 1 0.000039333 0.000021783 0.000045261 14 1 0.000011732 0.000024679 0.000014044 15 1 -0.000024851 0.000014166 0.000011695 16 1 -0.000006458 -0.000007190 0.000036560 17 1 -0.000036752 -0.000048857 -0.000005505 18 1 -0.000182388 -0.000061700 0.000033365 19 1 -0.000097879 -0.000175555 -0.000023884 20 35 0.000465210 -0.000546280 -0.000137123 21 1 -0.000112518 0.000192242 0.000188145 ------------------------------------------------------------------- Cartesian Forces: Max 0.000546280 RMS 0.000152598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718948 RMS 0.000139708 Search for a saddle point. Step number 5 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00591 0.00375 0.00396 0.01651 0.02145 Eigenvalues --- 0.02168 0.02186 0.02199 0.02211 0.02215 Eigenvalues --- 0.02218 0.02227 0.03173 0.04692 0.04892 Eigenvalues --- 0.05326 0.05349 0.05646 0.09054 0.11361 Eigenvalues --- 0.12639 0.13701 0.15994 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16012 Eigenvalues --- 0.19282 0.21999 0.22005 0.22029 0.23470 Eigenvalues --- 0.23590 0.25026 0.27279 0.29364 0.32173 Eigenvalues --- 0.34417 0.34524 0.34635 0.34779 0.34880 Eigenvalues --- 0.35355 0.35435 0.35562 0.35571 0.35584 Eigenvalues --- 0.35630 0.42437 0.42526 0.46363 0.46581 Eigenvalues --- 0.47186 0.47518 Eigenvectors required to have negative eigenvalues: D21 D18 D15 D22 D19 1 -0.34502 -0.34292 -0.33258 -0.32820 -0.32610 D23 D20 D16 D17 D2 1 -0.32175 -0.31964 -0.31576 -0.30931 0.08956 RFO step: Lambda0=3.598672053D-06 Lambda=-3.79903579D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02093978 RMS(Int)= 0.00011753 Iteration 2 RMS(Cart)= 0.00017736 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84372 -0.00026 0.00000 -0.00173 -0.00173 2.84199 R2 2.63816 -0.00008 0.00000 -0.00016 -0.00016 2.63800 R3 2.64146 -0.00019 0.00000 -0.00005 -0.00005 2.64141 R4 2.94109 -0.00042 0.00000 -0.00110 -0.00110 2.93998 R5 3.83347 -0.00072 0.00000 -0.00117 -0.00117 3.83230 R6 2.05111 -0.00002 0.00000 -0.00022 -0.00022 2.05089 R7 2.89149 0.00014 0.00000 0.00049 0.00049 2.89198 R8 2.05882 -0.00003 0.00000 -0.00026 -0.00026 2.05857 R9 2.06660 0.00013 0.00000 0.00041 0.00041 2.06702 R10 2.06451 -0.00000 0.00000 0.00000 0.00000 2.06452 R11 2.06255 -0.00008 0.00000 -0.00005 -0.00005 2.06250 R12 2.06076 0.00014 0.00000 -0.00004 -0.00004 2.06072 R13 2.63094 -0.00010 0.00000 -0.00010 -0.00010 2.63083 R14 2.04976 0.00005 0.00000 0.00002 0.00002 2.04978 R15 2.62411 0.00016 0.00000 0.00021 0.00021 2.62432 R16 2.04760 -0.00001 0.00000 -0.00003 -0.00003 2.04758 R17 2.63275 -0.00003 0.00000 0.00007 0.00007 2.63282 R18 2.04740 -0.00001 0.00000 -0.00003 -0.00003 2.04737 R19 2.62246 0.00003 0.00000 -0.00012 -0.00012 2.62234 R20 2.04768 0.00002 0.00000 0.00003 0.00003 2.04771 R21 2.04634 0.00005 0.00000 0.00011 0.00011 2.04645 A1 2.06854 -0.00023 0.00000 0.00022 0.00022 2.06875 A2 2.14687 -0.00001 0.00000 -0.00086 -0.00086 2.14601 A3 2.06741 0.00024 0.00000 0.00069 0.00069 2.06811 A4 2.05742 -0.00031 0.00000 0.00222 0.00221 2.05964 A5 1.91680 0.00030 0.00000 -0.00229 -0.00229 1.91452 A6 1.88955 0.00016 0.00000 0.00247 0.00246 1.89201 A7 1.91499 -0.00028 0.00000 -0.00253 -0.00252 1.91246 A8 1.90386 0.00026 0.00000 0.00137 0.00136 1.90522 A9 1.75700 -0.00009 0.00000 -0.00173 -0.00172 1.75528 A10 2.03883 -0.00023 0.00000 0.00057 0.00057 2.03940 A11 1.90727 -0.00008 0.00000 -0.00071 -0.00071 1.90656 A12 1.86185 0.00004 0.00000 -0.00097 -0.00097 1.86088 A13 1.90269 0.00018 0.00000 0.00181 0.00181 1.90450 A14 1.89711 0.00013 0.00000 -0.00103 -0.00103 1.89608 A15 1.84637 -0.00002 0.00000 0.00022 0.00022 1.84659 A16 1.90619 -0.00001 0.00000 -0.00044 -0.00044 1.90575 A17 1.95805 -0.00018 0.00000 -0.00193 -0.00193 1.95613 A18 1.95534 0.00018 0.00000 0.00246 0.00246 1.95780 A19 1.88318 0.00005 0.00000 -0.00028 -0.00029 1.88290 A20 1.87862 -0.00002 0.00000 0.00032 0.00032 1.87894 A21 1.87943 -0.00001 0.00000 -0.00013 -0.00013 1.87930 A22 2.11157 -0.00014 0.00000 -0.00049 -0.00049 2.11108 A23 2.08584 0.00011 0.00000 0.00028 0.00028 2.08612 A24 2.08577 0.00003 0.00000 0.00021 0.00021 2.08598 A25 2.09424 0.00000 0.00000 0.00000 0.00000 2.09425 A26 2.09028 -0.00004 0.00000 -0.00011 -0.00011 2.09017 A27 2.09862 0.00003 0.00000 0.00010 0.00010 2.09872 A28 2.08618 0.00002 0.00000 0.00026 0.00026 2.08643 A29 2.09905 -0.00000 0.00000 -0.00008 -0.00008 2.09897 A30 2.09792 -0.00002 0.00000 -0.00018 -0.00018 2.09774 A31 2.10068 -0.00004 0.00000 -0.00020 -0.00020 2.10048 A32 2.09404 0.00005 0.00000 0.00018 0.00018 2.09422 A33 2.08845 -0.00001 0.00000 0.00002 0.00002 2.08846 A34 2.10622 -0.00009 0.00000 -0.00028 -0.00028 2.10594 A35 2.08756 0.00002 0.00000 0.00019 0.00019 2.08775 A36 2.08909 0.00007 0.00000 0.00009 0.00009 2.08917 D1 1.83993 0.00033 0.00000 0.03455 0.03455 1.87448 D2 -2.23328 -0.00005 0.00000 0.03073 0.03073 -2.20255 D3 -0.33020 0.00007 0.00000 0.02886 0.02886 -0.30134 D4 -1.27201 0.00037 0.00000 0.03258 0.03259 -1.23942 D5 0.93796 -0.00001 0.00000 0.02877 0.02877 0.96673 D6 2.84104 0.00011 0.00000 0.02690 0.02689 2.86794 D7 -3.09968 0.00005 0.00000 -0.00092 -0.00092 -3.10060 D8 0.04460 0.00004 0.00000 -0.00146 -0.00146 0.04314 D9 0.01364 0.00001 0.00000 0.00093 0.00093 0.01457 D10 -3.12527 0.00000 0.00000 0.00039 0.00039 -3.12488 D11 3.10236 -0.00005 0.00000 0.00117 0.00117 3.10353 D12 -0.06641 -0.00002 0.00000 0.00103 0.00103 -0.06538 D13 -0.00960 -0.00001 0.00000 -0.00079 -0.00079 -0.01039 D14 3.10481 0.00002 0.00000 -0.00092 -0.00092 3.10389 D15 0.04917 -0.00004 0.00000 -0.00860 -0.00860 0.04057 D16 2.21869 -0.00004 0.00000 -0.00629 -0.00629 2.21240 D17 -2.07596 -0.00008 0.00000 -0.00688 -0.00688 -2.08284 D18 -2.16168 0.00006 0.00000 -0.00489 -0.00489 -2.16657 D19 0.00785 0.00005 0.00000 -0.00259 -0.00259 0.00525 D20 1.99638 0.00001 0.00000 -0.00318 -0.00318 1.99321 D21 2.21217 0.00017 0.00000 -0.00231 -0.00231 2.20985 D22 -1.90149 0.00017 0.00000 -0.00001 -0.00001 -1.90150 D23 0.08704 0.00013 0.00000 -0.00060 -0.00059 0.08645 D24 -3.05501 -0.00004 0.00000 -0.00741 -0.00741 -3.06242 D25 -0.96793 -0.00011 0.00000 -0.00928 -0.00928 -0.97720 D26 1.14849 -0.00013 0.00000 -0.00906 -0.00906 1.13943 D27 1.05632 0.00009 0.00000 -0.00843 -0.00843 1.04789 D28 -3.13978 0.00003 0.00000 -0.01030 -0.01030 3.13311 D29 -1.02336 0.00001 0.00000 -0.01008 -0.01008 -1.03344 D30 -0.94843 -0.00005 0.00000 -0.00911 -0.00911 -0.95754 D31 1.13865 -0.00012 0.00000 -0.01097 -0.01097 1.12768 D32 -3.02812 -0.00014 0.00000 -0.01075 -0.01075 -3.03887 D33 -0.00789 -0.00000 0.00000 -0.00036 -0.00036 -0.00826 D34 -3.13973 0.00000 0.00000 -0.00044 -0.00044 -3.14017 D35 3.13101 0.00000 0.00000 0.00018 0.00018 3.13119 D36 -0.00082 0.00001 0.00000 0.00010 0.00010 -0.00072 D37 -0.00212 -0.00000 0.00000 -0.00035 -0.00035 -0.00247 D38 -3.13387 0.00001 0.00000 0.00023 0.00023 -3.13364 D39 3.12966 -0.00001 0.00000 -0.00028 -0.00028 3.12939 D40 -0.00209 0.00001 0.00000 0.00031 0.00031 -0.00178 D41 0.00610 0.00000 0.00000 0.00049 0.00049 0.00660 D42 -3.12845 -0.00000 0.00000 0.00029 0.00029 -3.12816 D43 3.13786 -0.00001 0.00000 -0.00009 -0.00009 3.13777 D44 0.00330 -0.00002 0.00000 -0.00029 -0.00029 0.00301 D45 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00006 D46 -3.11454 -0.00003 0.00000 0.00021 0.00021 -3.11432 D47 3.13443 0.00001 0.00000 0.00028 0.00028 3.13471 D48 0.02004 -0.00002 0.00000 0.00041 0.00041 0.02045 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.075270 0.001800 NO RMS Displacement 0.020940 0.001200 NO Predicted change in Energy=-1.731063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000881 -0.000763 -0.000164 2 6 0 -0.000944 0.001256 1.503750 3 6 0 1.372470 -0.015434 2.234423 4 6 0 2.624010 0.022662 1.354518 5 1 0 3.510109 -0.075278 1.986011 6 1 0 2.639132 -0.791066 0.627307 7 1 0 2.711934 0.960073 0.804350 8 6 0 -0.382636 -1.167162 -0.665372 9 6 0 -0.354563 -1.240694 -2.055321 10 6 0 0.048156 -0.140331 -2.800700 11 6 0 0.419184 1.033179 -2.147784 12 6 0 0.394963 1.102250 -0.762033 13 1 0 0.661076 2.027489 -0.266188 14 1 0 0.722656 1.900132 -2.722665 15 1 0 0.064617 -0.190310 -3.882842 16 1 0 -0.656326 -2.155351 -2.551689 17 1 0 -0.707743 -2.028031 -0.091114 18 1 0 1.410874 0.809078 2.945325 19 1 0 1.395751 -0.928697 2.835960 20 35 0 -1.114231 1.553386 2.185027 21 1 0 -0.597527 -0.837649 1.847498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503915 0.000000 3 C 2.622916 1.555773 0.000000 4 C 2.953940 2.629279 1.530371 0.000000 5 H 4.034537 3.544845 2.152856 1.092496 0.000000 6 H 2.826298 2.892391 2.188346 1.091429 1.765511 7 H 2.988280 2.961114 2.188810 1.090484 1.762202 8 C 1.395968 2.493188 3.579901 3.812553 4.834822 9 C 2.426148 3.786090 4.783912 4.700529 5.711939 10 C 2.804441 4.307059 5.207867 4.891567 5.907788 11 C 2.420282 3.817731 4.605658 4.260108 5.279276 12 C 1.397775 2.550040 3.344173 3.257906 4.317690 13 H 2.150061 2.770662 3.306459 3.240235 4.196548 14 H 3.398371 4.689554 5.353912 4.874778 5.817539 15 H 3.887854 5.390396 6.257955 5.833163 6.806473 16 H 3.403254 4.639727 5.621577 5.546422 6.502045 17 H 2.148893 2.676035 3.712944 4.170824 5.090969 18 H 3.365234 2.173463 1.089347 2.149608 2.471671 19 H 3.294729 2.142510 1.093817 2.146712 2.433361 20 Br 2.903445 2.027968 2.940633 4.123992 4.906799 21 H 2.114289 1.085282 2.169479 3.370677 4.180080 6 7 8 9 10 6 H 0.000000 7 H 1.761571 0.000000 8 C 3.308104 4.032565 0.000000 9 C 4.044857 4.735452 1.392176 0.000000 10 C 4.346015 4.615517 2.408234 1.388730 0.000000 11 C 3.994643 3.738602 2.771635 2.403692 1.393230 12 C 3.248262 2.800380 2.400882 2.779167 2.412560 13 H 3.557427 2.547832 3.384447 3.861806 3.390999 14 H 4.705076 4.157015 3.855181 3.386818 2.150473 15 H 5.227856 5.504675 3.392107 2.149151 1.083420 16 H 4.777795 5.684544 2.147001 1.083531 2.149094 17 H 3.639750 4.628695 1.084694 2.145401 3.387721 18 H 3.072830 2.509847 4.489916 5.685490 5.981236 19 H 2.538323 3.070379 3.934317 5.204380 5.848886 20 Br 4.691554 4.110697 4.007667 5.134641 5.392338 21 H 3.459334 3.908004 2.543476 3.931091 4.744355 11 12 13 14 15 11 C 0.000000 12 C 1.387682 0.000000 13 H 2.141861 1.082934 0.000000 14 H 1.083601 2.141979 2.460547 0.000000 15 H 2.152457 3.394007 4.284225 2.479712 0.000000 16 H 3.389187 3.862647 4.945222 4.286930 2.480548 17 H 3.856276 3.385964 4.283872 4.939794 4.283802 18 H 5.193595 3.855195 3.515755 5.812930 7.031006 19 H 5.444294 4.251103 4.347655 6.273248 6.889080 20 Br 4.625498 3.341610 3.063486 5.251651 6.422554 21 H 4.527248 3.399691 3.776343 5.488599 5.804677 16 17 18 19 20 16 H 0.000000 17 H 2.464403 0.000000 18 H 6.578626 4.664514 0.000000 19 H 5.894273 3.768419 1.741279 0.000000 20 Br 6.033315 4.262933 2.740110 3.589493 0.000000 21 H 4.592672 2.277580 2.819683 2.226770 2.469405 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713176 0.047049 0.288959 2 6 0 -0.683960 0.474115 0.645871 3 6 0 -1.136999 1.905533 0.238159 4 6 0 -0.132403 2.750709 -0.548287 5 1 0 -0.544135 3.751597 -0.697440 6 1 0 0.817816 2.854302 -0.021439 7 1 0 0.078547 2.329896 -1.531940 8 6 0 1.660422 -0.054772 1.309294 9 6 0 2.980173 -0.398478 1.029514 10 6 0 3.368194 -0.655273 -0.278946 11 6 0 2.428262 -0.569053 -1.303731 12 6 0 1.114520 -0.221498 -1.022750 13 1 0 0.386800 -0.182326 -1.823771 14 1 0 2.720261 -0.780104 -2.325683 15 1 0 4.392384 -0.930300 -0.500740 16 1 0 3.699128 -0.473263 1.836701 17 1 0 1.363501 0.134702 2.335208 18 1 0 -2.067119 1.840809 -0.325192 19 1 0 -1.385935 2.430720 1.164791 20 35 0 -2.014626 -0.885582 -0.056418 21 1 0 -0.817651 0.349344 1.715635 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470776 0.5871348 0.5033069 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8704968353 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999917 -0.012762 0.000859 -0.001530 Ang= -1.48 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) = -2923.82674917 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 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 0.000044613 0.000022157 -0.000059905 2 6 -0.000123017 0.000058647 0.000048767 3 6 0.000047197 0.000046860 -0.000023581 4 6 0.000023074 -0.000007457 0.000016538 5 1 0.000002149 0.000004757 0.000000558 6 1 0.000003421 0.000002062 0.000012335 7 1 -0.000000145 -0.000009135 -0.000003030 8 6 -0.000021701 -0.000006923 0.000013549 9 6 -0.000001261 -0.000008464 0.000010437 10 6 0.000015213 0.000014728 -0.000001991 11 6 -0.000007563 -0.000013032 -0.000016706 12 6 -0.000019400 -0.000021480 0.000025842 13 1 -0.000005903 0.000007470 0.000002018 14 1 0.000000796 0.000002364 0.000002107 15 1 -0.000002221 0.000000523 0.000001287 16 1 0.000000293 -0.000001634 0.000000971 17 1 -0.000005288 -0.000000978 -0.000002781 18 1 0.000004232 -0.000016272 0.000019161 19 1 -0.000003685 -0.000013470 -0.000012817 20 35 0.000041260 -0.000056274 -0.000023570 21 1 0.000007936 -0.000004449 -0.000009188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123017 RMS 0.000026202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077414 RMS 0.000015621 Search for a saddle point. Step number 6 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00382 0.00348 0.00358 0.01661 0.02142 Eigenvalues --- 0.02167 0.02186 0.02198 0.02211 0.02216 Eigenvalues --- 0.02218 0.02227 0.03210 0.04692 0.04979 Eigenvalues --- 0.05326 0.05377 0.05645 0.09071 0.11361 Eigenvalues --- 0.12636 0.13788 0.15994 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16019 Eigenvalues --- 0.19295 0.22000 0.22011 0.22059 0.23490 Eigenvalues --- 0.23602 0.25023 0.27368 0.29366 0.32213 Eigenvalues --- 0.34418 0.34524 0.34636 0.34781 0.34880 Eigenvalues --- 0.35355 0.35436 0.35562 0.35571 0.35584 Eigenvalues --- 0.35631 0.42441 0.42528 0.46363 0.46582 Eigenvalues --- 0.47189 0.47518 Eigenvectors required to have negative eigenvalues: D15 D18 D21 D16 D19 1 -0.34273 -0.34027 -0.33705 -0.32896 -0.32651 D17 D22 D20 D23 D1 1 -0.32469 -0.32328 -0.32224 -0.31901 0.06860 RFO step: Lambda0=4.660810678D-09 Lambda=-2.48107250D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00083551 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84199 0.00003 0.00000 0.00006 0.00006 2.84205 R2 2.63800 0.00000 0.00000 0.00001 0.00001 2.63801 R3 2.64141 -0.00003 0.00000 -0.00006 -0.00006 2.64135 R4 2.93998 0.00007 0.00000 0.00029 0.00029 2.94028 R5 3.83230 -0.00007 0.00000 -0.00048 -0.00048 3.83182 R6 2.05089 -0.00000 0.00000 -0.00002 -0.00002 2.05087 R7 2.89198 0.00001 0.00000 0.00003 0.00003 2.89201 R8 2.05857 0.00000 0.00000 -0.00000 -0.00000 2.05856 R9 2.06702 0.00000 0.00000 0.00001 0.00001 2.06703 R10 2.06452 0.00000 0.00000 0.00001 0.00001 2.06452 R11 2.06250 -0.00001 0.00000 -0.00002 -0.00002 2.06248 R12 2.06072 -0.00001 0.00000 -0.00003 -0.00003 2.06068 R13 2.63083 -0.00001 0.00000 -0.00001 -0.00001 2.63082 R14 2.04978 0.00000 0.00000 -0.00000 -0.00000 2.04977 R15 2.62432 0.00001 0.00000 0.00003 0.00003 2.62435 R16 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R17 2.63282 -0.00001 0.00000 -0.00002 -0.00002 2.63281 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62234 0.00001 0.00000 0.00002 0.00002 2.62236 R20 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R21 2.04645 0.00001 0.00000 0.00002 0.00002 2.04647 A1 2.06875 -0.00003 0.00000 -0.00008 -0.00008 2.06867 A2 2.14601 0.00002 0.00000 0.00005 0.00005 2.14606 A3 2.06811 0.00001 0.00000 0.00005 0.00005 2.06815 A4 2.05964 0.00002 0.00000 0.00022 0.00022 2.05985 A5 1.91452 -0.00000 0.00000 0.00001 0.00001 1.91453 A6 1.89201 -0.00002 0.00000 -0.00020 -0.00020 1.89181 A7 1.91246 -0.00001 0.00000 0.00005 0.00005 1.91251 A8 1.90522 -0.00001 0.00000 -0.00016 -0.00016 1.90506 A9 1.75528 0.00001 0.00000 0.00005 0.00005 1.75533 A10 2.03940 0.00008 0.00000 0.00047 0.00047 2.03987 A11 1.90656 -0.00002 0.00000 0.00013 0.00013 1.90669 A12 1.86088 -0.00003 0.00000 -0.00031 -0.00031 1.86056 A13 1.90450 -0.00002 0.00000 0.00010 0.00010 1.90460 A14 1.89608 -0.00003 0.00000 -0.00033 -0.00033 1.89575 A15 1.84659 0.00001 0.00000 -0.00012 -0.00012 1.84647 A16 1.90575 0.00000 0.00000 -0.00002 -0.00002 1.90573 A17 1.95613 -0.00000 0.00000 -0.00003 -0.00003 1.95609 A18 1.95780 0.00001 0.00000 0.00009 0.00009 1.95789 A19 1.88290 -0.00000 0.00000 -0.00003 -0.00003 1.88286 A20 1.87894 -0.00000 0.00000 -0.00001 -0.00001 1.87893 A21 1.87930 -0.00000 0.00000 0.00001 0.00001 1.87931 A22 2.11108 -0.00001 0.00000 -0.00003 -0.00003 2.11105 A23 2.08612 0.00001 0.00000 0.00003 0.00003 2.08616 A24 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A25 2.09425 -0.00000 0.00000 -0.00001 -0.00001 2.09424 A26 2.09017 -0.00000 0.00000 -0.00000 -0.00000 2.09017 A27 2.09872 0.00000 0.00000 0.00001 0.00001 2.09873 A28 2.08643 -0.00000 0.00000 0.00001 0.00001 2.08644 A29 2.09897 0.00000 0.00000 -0.00000 -0.00000 2.09897 A30 2.09774 0.00000 0.00000 -0.00000 -0.00000 2.09773 A31 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A32 2.09422 0.00000 0.00000 0.00002 0.00002 2.09424 A33 2.08846 -0.00000 0.00000 -0.00002 -0.00002 2.08845 A34 2.10594 -0.00000 0.00000 -0.00002 -0.00002 2.10592 A35 2.08775 0.00000 0.00000 0.00002 0.00002 2.08777 A36 2.08917 0.00000 0.00000 0.00000 0.00000 2.08918 D1 1.87448 -0.00000 0.00000 0.00061 0.00061 1.87510 D2 -2.20255 0.00001 0.00000 0.00088 0.00088 -2.20167 D3 -0.30134 0.00001 0.00000 0.00084 0.00084 -0.30050 D4 -1.23942 -0.00001 0.00000 -0.00006 -0.00006 -1.23948 D5 0.96673 -0.00000 0.00000 0.00021 0.00021 0.96694 D6 2.86794 -0.00000 0.00000 0.00017 0.00017 2.86811 D7 -3.10060 0.00000 0.00000 -0.00009 -0.00009 -3.10069 D8 0.04314 -0.00000 0.00000 -0.00021 -0.00021 0.04293 D9 0.01457 0.00001 0.00000 0.00055 0.00055 0.01511 D10 -3.12488 0.00001 0.00000 0.00043 0.00043 -3.12445 D11 3.10353 -0.00000 0.00000 0.00019 0.00019 3.10372 D12 -0.06538 -0.00000 0.00000 0.00012 0.00012 -0.06526 D13 -0.01039 -0.00001 0.00000 -0.00047 -0.00047 -0.01086 D14 3.10389 -0.00001 0.00000 -0.00055 -0.00055 3.10334 D15 0.04057 0.00000 0.00000 -0.00044 -0.00044 0.04013 D16 2.21240 0.00002 0.00000 0.00016 0.00016 2.21256 D17 -2.08284 0.00001 0.00000 -0.00008 -0.00008 -2.08292 D18 -2.16657 -0.00001 0.00000 -0.00069 -0.00069 -2.16726 D19 0.00525 0.00001 0.00000 -0.00008 -0.00008 0.00517 D20 1.99321 -0.00000 0.00000 -0.00033 -0.00033 1.99288 D21 2.20985 -0.00001 0.00000 -0.00069 -0.00069 2.20917 D22 -1.90150 0.00001 0.00000 -0.00008 -0.00008 -1.90159 D23 0.08645 -0.00000 0.00000 -0.00033 -0.00033 0.08612 D24 -3.06242 0.00001 0.00000 -0.00111 -0.00111 -3.06353 D25 -0.97720 0.00000 0.00000 -0.00118 -0.00118 -0.97839 D26 1.13943 0.00000 0.00000 -0.00114 -0.00114 1.13829 D27 1.04789 -0.00001 0.00000 -0.00172 -0.00172 1.04616 D28 3.13311 -0.00002 0.00000 -0.00180 -0.00180 3.13131 D29 -1.03344 -0.00002 0.00000 -0.00175 -0.00175 -1.03520 D30 -0.95754 -0.00000 0.00000 -0.00146 -0.00146 -0.95899 D31 1.12768 -0.00000 0.00000 -0.00153 -0.00153 1.12615 D32 -3.03887 -0.00000 0.00000 -0.00149 -0.00149 -3.04036 D33 -0.00826 -0.00000 0.00000 -0.00023 -0.00023 -0.00849 D34 -3.14017 -0.00000 0.00000 -0.00018 -0.00018 -3.14035 D35 3.13119 -0.00000 0.00000 -0.00011 -0.00011 3.13108 D36 -0.00072 -0.00000 0.00000 -0.00006 -0.00006 -0.00078 D37 -0.00247 -0.00000 0.00000 -0.00017 -0.00017 -0.00264 D38 -3.13364 0.00000 0.00000 0.00009 0.00009 -3.13355 D39 3.12939 -0.00000 0.00000 -0.00022 -0.00022 3.12917 D40 -0.00178 0.00000 0.00000 0.00004 0.00004 -0.00174 D41 0.00660 0.00000 0.00000 0.00025 0.00025 0.00684 D42 -3.12816 0.00000 0.00000 0.00024 0.00024 -3.12792 D43 3.13777 -0.00000 0.00000 -0.00001 -0.00001 3.13775 D44 0.00301 -0.00000 0.00000 -0.00002 -0.00002 0.00299 D45 -0.00006 0.00000 0.00000 0.00008 0.00008 0.00002 D46 -3.11432 0.00000 0.00000 0.00015 0.00015 -3.11417 D47 3.13471 0.00000 0.00000 0.00009 0.00009 3.13480 D48 0.02045 0.00000 0.00000 0.00016 0.00016 0.02062 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003759 0.001800 NO RMS Displacement 0.000836 0.001200 YES Predicted change in Energy=-1.217233D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000690 -0.000733 -0.000493 2 6 0 -0.000737 0.001248 1.503452 3 6 0 1.372665 -0.015205 2.234483 4 6 0 2.624806 0.022528 1.355392 5 1 0 3.510515 -0.074080 1.987643 6 1 0 2.640927 -0.792159 0.629296 7 1 0 2.712614 0.959236 0.804045 8 6 0 -0.382970 -1.167008 -0.665627 9 6 0 -0.355066 -1.240550 -2.055574 10 6 0 0.047740 -0.140236 -2.801003 11 6 0 0.418822 1.033280 -2.148144 12 6 0 0.394855 1.102333 -0.762380 13 1 0 0.660872 2.027629 -0.266570 14 1 0 0.722151 1.900266 -2.723054 15 1 0 0.063993 -0.190191 -3.883147 16 1 0 -0.657068 -2.155151 -2.551903 17 1 0 -0.708238 -2.027793 -0.091335 18 1 0 1.410829 0.809159 2.945567 19 1 0 1.395643 -0.928524 2.835958 20 35 0 -1.114575 1.552654 2.184721 21 1 0 -0.597007 -0.837963 1.846971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503946 0.000000 3 C 2.623248 1.555927 0.000000 4 C 2.955029 2.629801 1.530386 0.000000 5 H 4.035669 3.545279 2.152858 1.092499 0.000000 6 H 2.828627 2.893446 2.188325 1.091417 1.765482 7 H 2.988451 2.961281 2.188870 1.090466 1.762184 8 C 1.395973 2.493157 3.580438 3.813952 4.836689 9 C 2.426127 3.786064 4.784466 4.702096 5.714103 10 C 2.804401 4.307053 5.208376 4.893198 5.909849 11 C 2.420243 3.817758 4.606143 4.261779 5.281055 12 C 1.397742 2.550074 3.344576 3.259390 4.319017 13 H 2.150050 2.770727 3.306824 3.241640 4.197513 14 H 3.398328 4.689583 5.354378 4.876446 5.819250 15 H 3.887812 5.390389 6.258485 5.834836 6.808683 16 H 3.403240 4.639691 5.622159 5.547968 6.504389 17 H 2.148918 2.675988 3.713501 4.172052 5.092840 18 H 3.365647 2.173691 1.089346 2.149694 2.471115 19 H 3.294844 2.142411 1.093824 2.146490 2.433598 20 Br 2.903258 2.027714 2.940582 4.124566 4.906787 21 H 2.114160 1.085274 2.169494 3.370783 4.180316 6 7 8 9 10 6 H 0.000000 7 H 1.761551 0.000000 8 C 3.310784 4.032802 0.000000 9 C 4.047908 4.735731 1.392171 0.000000 10 C 4.349319 4.615925 2.408236 1.388744 0.000000 11 C 3.998019 3.739303 2.771641 2.403700 1.393222 12 C 3.251262 2.801102 2.400892 2.779179 2.412562 13 H 3.560112 2.548985 3.384459 3.861822 3.391007 14 H 4.708408 4.157873 3.855187 3.386835 2.150478 15 H 5.231166 5.505102 3.392106 2.149160 1.083418 16 H 4.780643 5.684765 2.146996 1.083532 2.149113 17 H 3.641841 4.628853 1.084694 2.145394 3.387724 18 H 3.072860 2.510634 4.490398 5.686045 5.981842 19 H 2.537457 3.070297 3.934646 5.204751 5.849237 20 Br 4.692685 4.111665 4.007030 5.134097 5.392059 21 H 3.459631 3.907840 2.543076 3.930709 4.744069 11 12 13 14 15 11 C 0.000000 12 C 1.387691 0.000000 13 H 2.141878 1.082943 0.000000 14 H 1.083603 2.141976 2.460547 0.000000 15 H 2.152445 3.394006 4.284230 2.479718 0.000000 16 H 3.389196 3.862659 4.945237 4.286950 2.480566 17 H 3.856280 3.385971 4.283879 4.939798 4.283802 18 H 5.194247 3.855778 3.516380 5.813609 7.031643 19 H 5.444642 4.251352 4.347920 6.273616 6.889471 20 Br 4.625449 3.341642 3.063763 5.251729 6.422270 21 H 4.527075 3.399596 3.776366 5.488462 5.804377 16 17 18 19 20 16 H 0.000000 17 H 2.464393 0.000000 18 H 6.579172 4.664923 0.000000 19 H 5.894683 3.768787 1.741202 0.000000 20 Br 6.032639 4.262058 2.740317 3.589087 0.000000 21 H 4.592242 2.277081 2.819810 2.226421 2.469211 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713244 0.047282 0.288688 2 6 0 -0.684077 0.473844 0.645611 3 6 0 -1.137874 1.905306 0.238311 4 6 0 -0.133943 2.751989 -0.547394 5 1 0 -0.547149 3.752205 -0.696999 6 1 0 0.815617 2.857184 -0.019702 7 1 0 0.078578 2.331460 -1.530810 8 6 0 1.660180 -0.055183 1.309253 9 6 0 2.980042 -0.398548 1.029602 10 6 0 3.368398 -0.654610 -0.278916 11 6 0 2.428648 -0.568203 -1.303841 12 6 0 1.114801 -0.220899 -1.022995 13 1 0 0.387182 -0.181717 -1.824120 14 1 0 2.720844 -0.778895 -2.325812 15 1 0 4.392658 -0.929451 -0.500608 16 1 0 3.698809 -0.473686 1.836924 17 1 0 1.362974 0.133619 2.335208 18 1 0 -2.068054 1.840448 -0.324923 19 1 0 -1.387064 2.429775 1.165289 20 35 0 -2.014097 -0.886164 -0.056564 21 1 0 -0.817520 0.348917 1.715379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4465153 0.5872038 0.5032826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8567544926 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000153 0.000018 -0.000146 Ang= -0.02 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) = -2923.82674924 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0015 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 0.000011021 0.000017549 -0.000020437 2 6 -0.000044099 0.000029735 0.000034665 3 6 0.000018292 -0.000013891 -0.000004359 4 6 -0.000021776 0.000011793 -0.000007568 5 1 -0.000005080 -0.000000143 0.000002646 6 1 -0.000003646 -0.000002902 -0.000002882 7 1 -0.000000313 0.000006316 -0.000009144 8 6 0.000014354 -0.000013184 -0.000002335 9 6 -0.000002889 -0.000003242 0.000007799 10 6 -0.000002034 0.000012716 -0.000000511 11 6 0.000000784 -0.000008585 -0.000013803 12 6 0.000007867 -0.000012190 0.000017393 13 1 0.000003811 0.000000327 0.000001805 14 1 -0.000000588 0.000000537 0.000000405 15 1 0.000002003 -0.000001257 0.000000009 16 1 -0.000000196 0.000000080 -0.000000384 17 1 0.000000141 -0.000000195 -0.000000764 18 1 -0.000006726 0.000003529 -0.000002689 19 1 -0.000002620 -0.000005693 0.000003179 20 35 0.000021374 -0.000013573 -0.000003657 21 1 0.000010320 -0.000007727 0.000000633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044099 RMS 0.000011718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074031 RMS 0.000012542 Search for a saddle point. Step number 7 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00380 -0.00073 0.00356 0.01714 0.02154 Eigenvalues --- 0.02170 0.02187 0.02198 0.02210 0.02217 Eigenvalues --- 0.02225 0.02231 0.03317 0.04724 0.04971 Eigenvalues --- 0.05326 0.05469 0.05642 0.09088 0.11371 Eigenvalues --- 0.12630 0.13703 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16003 0.16019 Eigenvalues --- 0.19291 0.22000 0.22012 0.22246 0.23505 Eigenvalues --- 0.23839 0.25018 0.27482 0.29372 0.32223 Eigenvalues --- 0.34417 0.34525 0.34637 0.34784 0.34879 Eigenvalues --- 0.35355 0.35436 0.35563 0.35571 0.35585 Eigenvalues --- 0.35631 0.42442 0.42525 0.46355 0.46579 Eigenvalues --- 0.47189 0.47514 Eigenvectors required to have negative eigenvalues: D21 D22 D15 D16 D23 1 -0.33646 -0.33365 -0.33212 -0.32930 -0.32319 D18 D19 D17 D20 D6 1 -0.32268 -0.31986 -0.31885 -0.30941 0.07639 RFO step: Lambda0=3.366199723D-11 Lambda=-7.32073001D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08077027 RMS(Int)= 0.01438895 Iteration 2 RMS(Cart)= 0.01588976 RMS(Int)= 0.00037400 Iteration 3 RMS(Cart)= 0.00038081 RMS(Int)= 0.00005947 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00005947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84205 0.00001 0.00000 0.00315 0.00315 2.84520 R2 2.63801 0.00001 0.00000 0.00210 0.00210 2.64011 R3 2.64135 -0.00001 0.00000 -0.00289 -0.00289 2.63846 R4 2.94028 -0.00003 0.00000 -0.00800 -0.00800 2.93227 R5 3.83182 -0.00002 0.00000 -0.01824 -0.01824 3.81359 R6 2.05087 0.00000 0.00000 -0.00022 -0.00022 2.05065 R7 2.89201 -0.00002 0.00000 -0.00731 -0.00731 2.88470 R8 2.05856 0.00000 0.00000 0.00019 0.00019 2.05876 R9 2.06703 0.00001 0.00000 0.00235 0.00235 2.06938 R10 2.06452 -0.00000 0.00000 -0.00082 -0.00082 2.06370 R11 2.06248 0.00000 0.00000 0.00176 0.00176 2.06423 R12 2.06068 0.00001 0.00000 0.00165 0.00165 2.06233 R13 2.63082 -0.00000 0.00000 -0.00073 -0.00073 2.63009 R14 2.04977 -0.00000 0.00000 -0.00055 -0.00055 2.04922 R15 2.62435 0.00001 0.00000 0.00156 0.00156 2.62591 R16 2.04758 0.00000 0.00000 0.00005 0.00005 2.04762 R17 2.63281 -0.00001 0.00000 -0.00184 -0.00184 2.63096 R18 2.04736 0.00000 0.00000 0.00002 0.00002 2.04738 R19 2.62236 0.00001 0.00000 0.00238 0.00238 2.62473 R20 2.04771 0.00000 0.00000 0.00006 0.00006 2.04777 R21 2.04647 0.00000 0.00000 0.00069 0.00069 2.04716 A1 2.06867 0.00000 0.00000 0.00181 0.00180 2.07047 A2 2.14606 -0.00000 0.00000 -0.00281 -0.00281 2.14325 A3 2.06815 0.00000 0.00000 0.00095 0.00095 2.06910 A4 2.05985 -0.00007 0.00000 -0.03349 -0.03371 2.02615 A5 1.91453 0.00004 0.00000 0.01165 0.01156 1.92609 A6 1.89181 0.00002 0.00000 0.00311 0.00270 1.89451 A7 1.91251 0.00001 0.00000 0.00404 0.00407 1.91659 A8 1.90506 0.00002 0.00000 -0.00370 -0.00395 1.90111 A9 1.75533 -0.00000 0.00000 0.02812 0.02803 1.78336 A10 2.03987 -0.00006 0.00000 -0.01962 -0.01963 2.02024 A11 1.90669 0.00001 0.00000 -0.00049 -0.00049 1.90620 A12 1.86056 0.00002 0.00000 0.00301 0.00305 1.86361 A13 1.90460 0.00002 0.00000 0.00697 0.00689 1.91149 A14 1.89575 0.00002 0.00000 0.00831 0.00828 1.90403 A15 1.84647 -0.00001 0.00000 0.00395 0.00389 1.85036 A16 1.90573 -0.00001 0.00000 -0.00606 -0.00607 1.89966 A17 1.95609 -0.00000 0.00000 -0.00467 -0.00468 1.95141 A18 1.95789 0.00000 0.00000 0.00631 0.00632 1.96420 A19 1.88286 0.00000 0.00000 0.00256 0.00253 1.88540 A20 1.87893 0.00000 0.00000 0.00267 0.00267 1.88161 A21 1.87931 -0.00000 0.00000 -0.00053 -0.00052 1.87879 A22 2.11105 -0.00000 0.00000 -0.00096 -0.00096 2.11008 A23 2.08616 0.00000 0.00000 0.00078 0.00077 2.08693 A24 2.08598 0.00000 0.00000 0.00016 0.00015 2.08613 A25 2.09424 0.00000 0.00000 0.00014 0.00014 2.09438 A26 2.09017 0.00000 0.00000 0.00065 0.00065 2.09082 A27 2.09873 -0.00000 0.00000 -0.00078 -0.00078 2.09795 A28 2.08644 -0.00000 0.00000 0.00026 0.00025 2.08669 A29 2.09897 -0.00000 0.00000 -0.00029 -0.00030 2.09867 A30 2.09773 0.00000 0.00000 0.00009 0.00008 2.09781 A31 2.10048 -0.00000 0.00000 -0.00019 -0.00019 2.10029 A32 2.09424 0.00000 0.00000 0.00060 0.00060 2.09484 A33 2.08845 -0.00000 0.00000 -0.00041 -0.00041 2.08804 A34 2.10592 -0.00000 0.00000 -0.00012 -0.00013 2.10579 A35 2.08777 -0.00000 0.00000 0.00023 0.00023 2.08800 A36 2.08918 0.00000 0.00000 -0.00024 -0.00024 2.08894 D1 1.87510 0.00000 0.00000 0.03063 0.03069 1.90579 D2 -2.20167 -0.00002 0.00000 0.01907 0.01899 -2.18268 D3 -0.30050 0.00001 0.00000 0.05883 0.05885 -0.24165 D4 -1.23948 0.00001 0.00000 0.03290 0.03296 -1.20652 D5 0.96694 -0.00001 0.00000 0.02134 0.02126 0.98820 D6 2.86811 0.00002 0.00000 0.06110 0.06112 2.92922 D7 -3.10069 0.00000 0.00000 -0.00374 -0.00373 -3.10442 D8 0.04293 0.00000 0.00000 0.00350 0.00351 0.04644 D9 0.01511 -0.00001 0.00000 -0.00596 -0.00596 0.00915 D10 -3.12445 -0.00000 0.00000 0.00128 0.00127 -3.12318 D11 3.10372 -0.00000 0.00000 0.00246 0.00246 3.10618 D12 -0.06526 -0.00000 0.00000 -0.00288 -0.00287 -0.06813 D13 -0.01086 0.00000 0.00000 0.00471 0.00471 -0.00615 D14 3.10334 0.00001 0.00000 -0.00062 -0.00062 3.10272 D15 0.04013 0.00001 0.00000 0.04810 0.04803 0.08816 D16 2.21256 -0.00000 0.00000 0.04203 0.04200 2.25456 D17 -2.08292 0.00001 0.00000 0.04793 0.04787 -2.03505 D18 -2.16726 0.00001 0.00000 0.05594 0.05590 -2.11136 D19 0.00517 0.00000 0.00000 0.04988 0.04987 0.05504 D20 1.99288 0.00001 0.00000 0.05578 0.05574 2.04862 D21 2.20917 -0.00000 0.00000 0.02290 0.02298 2.23214 D22 -1.90159 -0.00001 0.00000 0.01684 0.01695 -1.88464 D23 0.08612 -0.00000 0.00000 0.02274 0.02281 0.10894 D24 -3.06353 -0.00000 0.00000 -0.24308 -0.24309 2.97656 D25 -0.97839 -0.00000 0.00000 -0.24685 -0.24684 -1.22522 D26 1.13829 -0.00001 0.00000 -0.24636 -0.24635 0.89194 D27 1.04616 0.00001 0.00000 -0.23327 -0.23325 0.81291 D28 3.13131 0.00001 0.00000 -0.23703 -0.23700 2.89431 D29 -1.03520 0.00001 0.00000 -0.23654 -0.23651 -1.27171 D30 -0.95899 -0.00000 0.00000 -0.24613 -0.24617 -1.20517 D31 1.12615 -0.00001 0.00000 -0.24990 -0.24992 0.87623 D32 -3.04036 -0.00001 0.00000 -0.24940 -0.24943 2.99340 D33 -0.00849 0.00000 0.00000 0.00351 0.00351 -0.00497 D34 -3.14035 0.00000 0.00000 0.00254 0.00253 -3.13781 D35 3.13108 0.00000 0.00000 -0.00372 -0.00372 3.12736 D36 -0.00078 -0.00000 0.00000 -0.00470 -0.00470 -0.00548 D37 -0.00264 0.00000 0.00000 0.00030 0.00030 -0.00234 D38 -3.13355 -0.00000 0.00000 -0.00574 -0.00574 -3.13929 D39 3.12917 0.00000 0.00000 0.00130 0.00129 3.13046 D40 -0.00174 -0.00000 0.00000 -0.00475 -0.00475 -0.00648 D41 0.00684 -0.00000 0.00000 -0.00152 -0.00153 0.00532 D42 -3.12792 -0.00000 0.00000 -0.00110 -0.00110 -3.12903 D43 3.13775 0.00000 0.00000 0.00451 0.00451 -3.14092 D44 0.00299 0.00000 0.00000 0.00493 0.00493 0.00792 D45 0.00002 -0.00000 0.00000 -0.00103 -0.00103 -0.00102 D46 -3.11417 -0.00000 0.00000 0.00430 0.00430 -3.10987 D47 3.13480 -0.00000 0.00000 -0.00145 -0.00145 3.13336 D48 0.02062 -0.00000 0.00000 0.00388 0.00388 0.02450 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.521479 0.001800 NO RMS Displacement 0.091760 0.001200 NO Predicted change in Energy=-2.156884D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000855 -0.010494 0.019365 2 6 0 -0.017833 -0.012492 1.524861 3 6 0 1.366937 -0.039051 2.224469 4 6 0 2.578464 0.061174 1.301208 5 1 0 3.474609 0.201875 1.909265 6 1 0 2.712049 -0.845705 0.707116 7 1 0 2.508920 0.902505 0.609581 8 6 0 -0.415185 -1.160094 -0.656779 9 6 0 -0.375502 -1.225691 -2.046452 10 6 0 0.076905 -0.136199 -2.780781 11 6 0 0.485627 1.017404 -2.117083 12 6 0 0.448436 1.079237 -0.730009 13 1 0 0.740884 1.992265 -0.225617 14 1 0 0.828750 1.875657 -2.682709 15 1 0 0.107456 -0.182152 -3.862801 16 1 0 -0.705834 -2.124975 -2.552674 17 1 0 -0.782101 -2.009927 -0.091906 18 1 0 1.408645 0.756643 2.967455 19 1 0 1.420147 -0.978546 2.784555 20 35 0 -1.103395 1.542220 2.215514 21 1 0 -0.598754 -0.864914 1.861721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505613 0.000000 3 C 2.594124 1.551691 0.000000 4 C 2.879639 2.606953 1.526517 0.000000 5 H 3.960276 3.520067 2.144687 1.092066 0.000000 6 H 2.919101 2.969041 2.182287 1.092346 1.767508 7 H 2.733553 2.838915 2.190552 1.091339 1.764260 8 C 1.397084 2.496885 3.568514 3.779833 4.854899 9 C 2.426097 3.788674 4.762874 4.646370 5.701665 10 C 2.803998 4.308460 5.169734 4.791595 5.801312 11 C 2.419915 3.818103 4.554326 4.120564 5.080411 12 C 1.396210 2.548277 3.289857 3.114372 4.110140 13 H 2.149117 2.767467 3.243626 3.071971 3.903392 14 H 3.397673 4.688864 5.294917 4.714386 5.557728 15 H 3.887422 5.391788 6.217848 5.729928 6.693425 16 H 3.403797 4.643514 5.609685 5.515276 6.542113 17 H 2.150148 2.681005 3.724018 4.186122 5.197724 18 H 3.355831 2.169674 1.089447 2.151402 2.386575 19 H 3.255424 2.141933 1.095069 2.150124 2.525934 20 Br 2.907466 2.018062 2.933094 4.072535 4.780004 21 H 2.117507 1.085157 2.162770 3.356564 4.211007 6 7 8 9 10 6 H 0.000000 7 H 1.762672 0.000000 8 C 3.426170 3.795837 0.000000 9 C 4.154454 4.461347 1.391785 0.000000 10 C 4.428635 4.299786 2.408713 1.389570 0.000000 11 C 4.050213 3.397295 2.772264 2.403748 1.392246 12 C 3.300708 2.464007 2.401210 2.779313 2.412671 13 H 3.579044 2.238546 3.385228 3.862253 3.391179 14 H 4.737461 3.822194 3.855847 3.387241 2.149990 15 H 5.301731 5.190926 3.392359 2.149732 1.083426 16 H 4.893331 5.431403 2.147065 1.083556 2.149406 17 H 3.768677 4.450299 1.084401 2.144901 3.388038 18 H 3.061946 2.606041 4.487238 5.679091 5.967655 19 H 2.449981 3.074782 3.904380 5.159850 5.786779 20 Br 4.747111 4.004632 4.003275 5.133762 5.401219 21 H 3.506407 3.788041 2.542375 3.931134 4.747669 11 12 13 14 15 11 C 0.000000 12 C 1.388949 0.000000 13 H 2.143165 1.083309 0.000000 14 H 1.083635 2.142886 2.461426 0.000000 15 H 2.151623 3.394371 4.284674 2.479408 0.000000 16 H 3.388786 3.862826 4.945691 4.286831 2.480410 17 H 3.856580 3.385902 4.284263 4.940128 4.283891 18 H 5.174213 3.833707 3.488319 5.789025 7.016183 19 H 5.374309 4.186986 4.283486 6.195740 6.822371 20 Br 4.644547 3.361345 3.092414 5.276073 6.433159 21 H 4.533198 3.404907 3.783527 5.495483 5.808188 16 17 18 19 20 16 H 0.000000 17 H 2.464637 0.000000 18 H 6.576212 4.670435 0.000000 19 H 5.858337 3.766652 1.744839 0.000000 20 Br 6.028432 4.247961 2.737315 3.611971 0.000000 21 H 4.591961 2.271856 2.807444 2.222722 2.484779 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.708126 0.031914 0.300894 2 6 0 -0.690687 0.443796 0.675787 3 6 0 -1.095957 1.895969 0.308778 4 6 0 -0.067672 2.688721 -0.493986 5 1 0 -0.526601 3.619887 -0.832985 6 1 0 0.808190 2.942865 0.107259 7 1 0 0.281638 2.148500 -1.375555 8 6 0 1.647801 -0.150085 1.318602 9 6 0 2.965275 -0.487588 1.022933 10 6 0 3.359976 -0.653821 -0.298990 11 6 0 2.429270 -0.483275 -1.320288 12 6 0 1.115883 -0.143013 -1.022940 13 1 0 0.393388 -0.041866 -1.823770 14 1 0 2.726035 -0.622492 -2.353155 15 1 0 4.384017 -0.918629 -0.533576 16 1 0 3.678466 -0.627892 1.826531 17 1 0 1.344895 -0.035276 2.353489 18 1 0 -2.043147 1.878827 -0.229213 19 1 0 -1.293323 2.416913 1.251561 20 35 0 -2.033375 -0.854825 -0.087986 21 1 0 -0.817533 0.302334 1.744181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4841431 0.5847410 0.5076549 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 747.1039158103 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 1.98D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999830 -0.017473 0.001359 0.005722 Ang= -2.11 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) = -2923.82506373 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 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 -0.003922507 -0.001465024 0.000730932 2 6 0.002663390 -0.002637922 -0.003222221 3 6 -0.001211744 0.000693608 0.001166291 4 6 0.004501755 0.000274344 0.001561320 5 1 0.001151901 -0.001086362 -0.000541561 6 1 -0.000265486 0.001000558 -0.000623179 7 1 0.001795141 -0.001387557 0.002829039 8 6 -0.000183379 0.001256589 0.000123905 9 6 0.000360048 0.000156540 -0.000434267 10 6 0.000183141 -0.000943655 0.000044976 11 6 0.000027890 0.000648015 0.001010315 12 6 -0.002164466 0.001333331 -0.002338716 13 1 -0.000646827 -0.000065652 -0.000527227 14 1 0.000014808 -0.000037985 -0.000014441 15 1 -0.000218435 0.000075109 -0.000004078 16 1 0.000014310 -0.000011499 0.000039898 17 1 0.000081864 -0.000115222 0.000172486 18 1 0.000087413 -0.000056010 -0.000090880 19 1 0.000770008 0.001042652 -0.000032875 20 35 -0.000959835 -0.000014817 -0.000165262 21 1 -0.002078991 0.001340960 0.000315545 ------------------------------------------------------------------- Cartesian Forces: Max 0.004501755 RMS 0.001333027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014438496 RMS 0.002603891 Search for a saddle point. Step number 8 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00485 0.00058 0.00451 0.01719 0.02154 Eigenvalues --- 0.02171 0.02188 0.02198 0.02210 0.02217 Eigenvalues --- 0.02225 0.02231 0.03345 0.04738 0.04978 Eigenvalues --- 0.05326 0.05562 0.05642 0.09088 0.11367 Eigenvalues --- 0.12629 0.13705 0.15994 0.15996 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16009 0.16019 Eigenvalues --- 0.19291 0.22000 0.22012 0.22380 0.23530 Eigenvalues --- 0.24522 0.25054 0.27647 0.29402 0.32225 Eigenvalues --- 0.34418 0.34525 0.34637 0.34801 0.34879 Eigenvalues --- 0.35355 0.35436 0.35563 0.35571 0.35585 Eigenvalues --- 0.35631 0.42442 0.42526 0.46358 0.46579 Eigenvalues --- 0.47189 0.47515 Eigenvectors required to have negative eigenvalues: D16 D22 D15 D21 D17 1 -0.32832 -0.32203 -0.31909 -0.31281 -0.31059 D19 D23 D18 D20 D27 1 -0.30753 -0.30431 -0.29831 -0.28980 0.10994 RFO step: Lambda0=4.296529397D-04 Lambda=-3.56881247D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09617629 RMS(Int)= 0.00255112 Iteration 2 RMS(Cart)= 0.00404824 RMS(Int)= 0.00007389 Iteration 3 RMS(Cart)= 0.00000940 RMS(Int)= 0.00007367 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84520 0.00111 0.00000 0.00250 0.00250 2.84769 R2 2.64011 -0.00071 0.00000 -0.00182 -0.00182 2.63829 R3 2.63846 0.00151 0.00000 0.00213 0.00213 2.64059 R4 2.93227 0.00801 0.00000 0.01944 0.01944 2.95171 R5 3.81359 0.00045 0.00000 0.00072 0.00072 3.81430 R6 2.05065 0.00016 0.00000 0.00050 0.00050 2.05115 R7 2.88470 0.00368 0.00000 0.01004 0.01004 2.89474 R8 2.05876 -0.00010 0.00000 -0.00012 -0.00012 2.05864 R9 2.06938 -0.00087 0.00000 -0.00243 -0.00243 2.06695 R10 2.06370 0.00050 0.00000 0.00105 0.00105 2.06475 R11 2.06423 -0.00052 0.00000 -0.00129 -0.00129 2.06294 R12 2.06233 -0.00298 0.00000 -0.00503 -0.00503 2.05730 R13 2.63009 0.00014 0.00000 0.00026 0.00026 2.63035 R14 2.04922 0.00015 0.00000 0.00052 0.00052 2.04974 R15 2.62591 -0.00065 0.00000 -0.00101 -0.00101 2.62490 R16 2.04762 -0.00001 0.00000 -0.00002 -0.00002 2.04760 R17 2.63096 0.00033 0.00000 0.00080 0.00080 2.63176 R18 2.04738 -0.00001 0.00000 -0.00002 -0.00002 2.04736 R19 2.62473 -0.00076 0.00000 -0.00129 -0.00129 2.62345 R20 2.04777 -0.00002 0.00000 -0.00004 -0.00004 2.04774 R21 2.04716 -0.00048 0.00000 -0.00062 -0.00062 2.04653 A1 2.07047 -0.00173 0.00000 -0.00438 -0.00438 2.06609 A2 2.14325 0.00272 0.00000 0.00631 0.00631 2.14955 A3 2.06910 -0.00098 0.00000 -0.00180 -0.00181 2.06730 A4 2.02615 0.01444 0.00000 0.04481 0.04459 2.07074 A5 1.92609 -0.00584 0.00000 -0.00894 -0.00926 1.91683 A6 1.89451 -0.00455 0.00000 -0.01062 -0.01078 1.88373 A7 1.91659 -0.00234 0.00000 -0.00388 -0.00409 1.91250 A8 1.90111 -0.00422 0.00000 -0.00683 -0.00690 1.89421 A9 1.78336 0.00071 0.00000 -0.02346 -0.02364 1.75971 A10 2.02024 0.01331 0.00000 0.03634 0.03627 2.05651 A11 1.90620 -0.00332 0.00000 0.00126 0.00106 1.90726 A12 1.86361 -0.00430 0.00000 -0.01294 -0.01275 1.85086 A13 1.91149 -0.00417 0.00000 -0.00630 -0.00665 1.90483 A14 1.90403 -0.00416 0.00000 -0.01591 -0.01581 1.88822 A15 1.85036 0.00181 0.00000 -0.00613 -0.00626 1.84410 A16 1.89966 0.00114 0.00000 0.00559 0.00559 1.90525 A17 1.95141 0.00029 0.00000 0.00254 0.00254 1.95395 A18 1.96420 0.00088 0.00000 0.00098 0.00098 1.96518 A19 1.88540 -0.00083 0.00000 -0.00463 -0.00464 1.88076 A20 1.88161 -0.00117 0.00000 -0.00359 -0.00359 1.87802 A21 1.87879 -0.00044 0.00000 -0.00145 -0.00145 1.87734 A22 2.11008 0.00068 0.00000 0.00139 0.00139 2.11147 A23 2.08693 -0.00044 0.00000 -0.00094 -0.00094 2.08599 A24 2.08613 -0.00023 0.00000 -0.00041 -0.00042 2.08572 A25 2.09438 0.00003 0.00000 0.00005 0.00005 2.09443 A26 2.09082 -0.00006 0.00000 -0.00044 -0.00044 2.09038 A27 2.09795 0.00002 0.00000 0.00038 0.00038 2.09833 A28 2.08669 -0.00013 0.00000 -0.00053 -0.00053 2.08616 A29 2.09867 0.00005 0.00000 0.00020 0.00020 2.09887 A30 2.09781 0.00007 0.00000 0.00031 0.00031 2.09812 A31 2.10029 0.00003 0.00000 -0.00001 -0.00002 2.10027 A32 2.09484 -0.00005 0.00000 -0.00018 -0.00018 2.09466 A33 2.08804 0.00002 0.00000 0.00019 0.00019 2.08823 A34 2.10579 0.00036 0.00000 0.00086 0.00086 2.10664 A35 2.08800 0.00013 0.00000 0.00020 0.00020 2.08820 A36 2.08894 -0.00050 0.00000 -0.00103 -0.00103 2.08791 D1 1.90579 -0.00169 0.00000 -0.04539 -0.04540 1.86038 D2 -2.18268 0.00169 0.00000 -0.02224 -0.02229 -2.20497 D3 -0.24165 -0.00282 0.00000 -0.06002 -0.05995 -0.30161 D4 -1.20652 -0.00252 0.00000 -0.05083 -0.05084 -1.25736 D5 0.98820 0.00086 0.00000 -0.02768 -0.02773 0.96046 D6 2.92922 -0.00365 0.00000 -0.06546 -0.06539 2.86383 D7 -3.10442 -0.00019 0.00000 0.00025 0.00026 -3.10416 D8 0.04644 -0.00051 0.00000 -0.00506 -0.00505 0.04139 D9 0.00915 0.00067 0.00000 0.00559 0.00558 0.01474 D10 -3.12318 0.00034 0.00000 0.00028 0.00027 -3.12291 D11 3.10618 0.00028 0.00000 0.00030 0.00032 3.10650 D12 -0.06813 0.00010 0.00000 0.00131 0.00132 -0.06681 D13 -0.00615 -0.00054 0.00000 -0.00509 -0.00508 -0.01123 D14 3.10272 -0.00071 0.00000 -0.00408 -0.00408 3.09864 D15 0.08816 -0.00037 0.00000 -0.09258 -0.09263 -0.00447 D16 2.25456 0.00128 0.00000 -0.07280 -0.07270 2.18186 D17 -2.03505 -0.00045 0.00000 -0.08604 -0.08600 -2.12105 D18 -2.11136 -0.00190 0.00000 -0.11286 -0.11299 -2.22435 D19 0.05504 -0.00025 0.00000 -0.09308 -0.09306 -0.03802 D20 2.04862 -0.00198 0.00000 -0.10632 -0.10635 1.94226 D21 2.23214 0.00064 0.00000 -0.07973 -0.07980 2.15235 D22 -1.88464 0.00229 0.00000 -0.05995 -0.05987 -1.94451 D23 0.10894 0.00056 0.00000 -0.07319 -0.07316 0.03577 D24 2.97656 0.00147 0.00000 0.08891 0.08895 3.06552 D25 -1.22522 0.00135 0.00000 0.08837 0.08841 -1.13681 D26 0.89194 0.00161 0.00000 0.08904 0.08908 0.98102 D27 0.81291 -0.00068 0.00000 0.06505 0.06508 0.87799 D28 2.89431 -0.00080 0.00000 0.06451 0.06454 2.95885 D29 -1.27171 -0.00053 0.00000 0.06518 0.06521 -1.20650 D30 -1.20517 0.00179 0.00000 0.08478 0.08470 -1.12046 D31 0.87623 0.00167 0.00000 0.08423 0.08416 0.96040 D32 2.99340 0.00194 0.00000 0.08491 0.08483 3.07823 D33 -0.00497 -0.00035 0.00000 -0.00285 -0.00285 -0.00783 D34 -3.13781 -0.00024 0.00000 -0.00196 -0.00196 -3.13978 D35 3.12736 -0.00002 0.00000 0.00245 0.00246 3.12982 D36 -0.00548 0.00008 0.00000 0.00334 0.00335 -0.00213 D37 -0.00234 -0.00012 0.00000 -0.00050 -0.00050 -0.00284 D38 -3.13929 0.00020 0.00000 0.00341 0.00341 -3.13588 D39 3.13046 -0.00022 0.00000 -0.00140 -0.00140 3.12906 D40 -0.00648 0.00009 0.00000 0.00251 0.00251 -0.00398 D41 0.00532 0.00024 0.00000 0.00098 0.00098 0.00630 D42 -3.12903 0.00028 0.00000 0.00203 0.00203 -3.12699 D43 -3.14092 -0.00008 0.00000 -0.00293 -0.00293 3.13934 D44 0.00792 -0.00004 0.00000 -0.00188 -0.00187 0.00605 D45 -0.00102 0.00009 0.00000 0.00187 0.00187 0.00086 D46 -3.10987 0.00026 0.00000 0.00084 0.00085 -3.10902 D47 3.13336 0.00006 0.00000 0.00082 0.00082 3.13418 D48 0.02450 0.00022 0.00000 -0.00021 -0.00020 0.02430 Item Value Threshold Converged? Maximum Force 0.014438 0.000450 NO RMS Force 0.002604 0.000300 NO Maximum Displacement 0.363438 0.001800 NO RMS Displacement 0.096992 0.001200 NO Predicted change in Energy=-1.667841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001711 0.014839 -0.012270 2 6 0 0.004420 0.011494 1.494648 3 6 0 1.378142 -0.008020 2.237803 4 6 0 2.651486 -0.028832 1.386533 5 1 0 3.522658 0.037570 2.042633 6 1 0 2.740225 -0.949954 0.807406 7 1 0 2.701244 0.804582 0.687846 8 6 0 -0.370482 -1.156217 -0.676945 9 6 0 -0.352436 -1.227097 -2.066943 10 6 0 0.027587 -0.119446 -2.814015 11 6 0 0.385377 1.058142 -2.162248 12 6 0 0.370318 1.124523 -0.775650 13 1 0 0.621351 2.054881 -0.281423 14 1 0 0.670070 1.931148 -2.737603 15 1 0 0.038036 -0.168393 -3.896274 16 1 0 -0.644168 -2.145375 -2.562654 17 1 0 -0.679130 -2.022560 -0.101871 18 1 0 1.424738 0.832169 2.929664 19 1 0 1.370858 -0.905365 2.863165 20 35 0 -1.117582 1.539759 2.187202 21 1 0 -0.580921 -0.839108 1.829295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506934 0.000000 3 C 2.639572 1.561977 0.000000 4 C 2.999668 2.649580 1.531829 0.000000 5 H 4.079744 3.560754 2.153861 1.092620 0.000000 6 H 3.020084 2.980154 2.188275 1.091663 1.764424 7 H 2.901692 2.924513 2.193920 1.088676 1.760249 8 C 1.396122 2.493976 3.587729 3.828998 4.896710 9 C 2.426334 3.787662 4.797071 4.731372 5.788295 10 C 2.805115 4.310715 5.230419 4.953550 5.985583 11 C 2.420893 3.822759 4.634947 4.348633 5.344635 12 C 1.397338 2.554793 3.373316 3.347983 4.365940 13 H 2.149981 2.776772 3.342871 3.353413 4.229463 14 H 3.398672 4.694690 5.386688 4.977552 5.879928 15 H 3.888527 5.394027 6.280804 5.895561 6.888804 16 H 3.403489 4.640522 5.630489 5.562119 6.583035 17 H 2.148935 2.674600 3.710096 4.157318 5.147626 18 H 3.370128 2.179469 1.089385 2.151160 2.412359 19 H 3.316451 2.140239 1.093782 2.142140 2.488502 20 Br 2.899694 2.018443 2.937144 4.160219 4.879477 21 H 2.110941 1.085420 2.166914 3.361702 4.201600 6 7 8 9 10 6 H 0.000000 7 H 1.759037 0.000000 8 C 3.452874 3.891386 0.000000 9 C 4.231223 4.587106 1.391922 0.000000 10 C 4.600309 4.501700 2.408407 1.389038 0.000000 11 C 4.289127 3.681110 2.771432 2.403283 1.392669 12 C 3.525051 2.770812 2.400063 2.778476 2.412437 13 H 3.834607 2.613175 3.383980 3.861052 3.390321 14 H 5.015315 4.138662 3.854982 3.386712 2.150247 15 H 5.480627 5.390131 3.392162 2.149365 1.083415 16 H 4.923460 5.519037 2.146913 1.083546 2.149146 17 H 3.697196 4.476975 1.084677 2.144994 3.387775 18 H 3.067645 2.579918 4.492674 5.689026 5.987275 19 H 2.470486 3.070156 3.953172 5.232516 5.886631 20 Br 4.794286 4.167971 4.003721 5.132124 5.392267 21 H 3.476573 3.844116 2.534972 3.922170 4.737988 11 12 13 14 15 11 C 0.000000 12 C 1.388267 0.000000 13 H 2.141653 1.082980 0.000000 14 H 1.083616 2.142371 2.459777 0.000000 15 H 2.152180 3.394161 4.283731 2.479931 0.000000 16 H 3.388630 3.861968 4.944462 4.286709 2.480404 17 H 3.856041 3.385181 4.283575 4.939558 4.283661 18 H 5.201818 3.863500 3.528673 5.821958 7.036867 19 H 5.484643 4.285149 4.383292 6.317081 6.928892 20 Br 4.626938 3.341371 3.063225 5.253817 6.423543 21 H 4.523904 3.398006 3.778328 5.485969 5.797853 16 17 18 19 20 16 H 0.000000 17 H 2.464094 0.000000 18 H 6.581163 4.665398 0.000000 19 H 5.919245 3.773859 1.739641 0.000000 20 Br 6.030378 4.257019 2.741409 3.553574 0.000000 21 H 4.582526 2.267069 2.833134 2.209687 2.464774 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.715533 0.051124 0.274666 2 6 0 -0.688006 0.477279 0.620090 3 6 0 -1.164229 1.902406 0.193476 4 6 0 -0.168223 2.795719 -0.552487 5 1 0 -0.668320 3.720874 -0.848813 6 1 0 0.686141 3.064241 0.071762 7 1 0 0.219140 2.327041 -1.455541 8 6 0 1.661117 -0.012042 1.299868 9 6 0 2.983528 -0.356016 1.034621 10 6 0 3.377161 -0.651718 -0.264239 11 6 0 2.439802 -0.604317 -1.293141 12 6 0 1.122489 -0.256940 -1.026117 13 1 0 0.396386 -0.253141 -1.829613 14 1 0 2.735223 -0.846699 -2.307144 15 1 0 4.404207 -0.925094 -0.474548 16 1 0 3.700833 -0.400710 1.845514 17 1 0 1.360112 0.206605 2.318746 18 1 0 -2.076590 1.815437 -0.395418 19 1 0 -1.455826 2.412507 1.116041 20 35 0 -2.004687 -0.902090 -0.041580 21 1 0 -0.812307 0.379113 1.693891 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4278618 0.5879966 0.5000606 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 743.8175580762 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999627 0.025606 -0.000662 -0.009467 Ang= 3.13 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) = -2923.82629530 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0015 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 0.001130552 -0.000044207 0.001118354 2 6 0.002238758 -0.002187333 -0.000891238 3 6 -0.000876667 -0.000379128 0.000255761 4 6 -0.001291078 -0.000743845 -0.000647051 5 1 -0.000247696 -0.000650444 0.000103490 6 1 -0.000414034 0.000124377 -0.000638286 7 1 -0.000124583 0.001272171 -0.000207482 8 6 0.000047566 -0.000111687 0.000003044 9 6 0.000036506 0.000079581 -0.000098156 10 6 0.000128014 -0.000293200 -0.000023336 11 6 -0.000040932 0.000136332 0.000280035 12 6 0.000163854 0.000345555 0.000124444 13 1 0.000279646 -0.000006952 0.000192014 14 1 0.000022461 -0.000015235 0.000012149 15 1 -0.000091869 0.000036557 -0.000006522 16 1 -0.000009357 -0.000008155 0.000031804 17 1 0.000036697 -0.000034858 -0.000007152 18 1 -0.000402286 0.000669402 -0.000892317 19 1 0.000307747 0.000568371 0.000806078 20 35 -0.000623130 0.001052587 0.000557390 21 1 -0.000270169 0.000190112 -0.000073023 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238758 RMS 0.000622649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004776050 RMS 0.000871495 Search for a saddle point. Step number 9 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01397 0.00171 0.00388 0.01716 0.02154 Eigenvalues --- 0.02170 0.02190 0.02198 0.02211 0.02218 Eigenvalues --- 0.02225 0.02231 0.03379 0.04759 0.04962 Eigenvalues --- 0.05326 0.05642 0.05746 0.09092 0.11372 Eigenvalues --- 0.12630 0.13710 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16016 0.16025 Eigenvalues --- 0.19299 0.22000 0.22012 0.22537 0.23539 Eigenvalues --- 0.24956 0.25889 0.28548 0.29606 0.32319 Eigenvalues --- 0.34419 0.34526 0.34639 0.34871 0.34880 Eigenvalues --- 0.35355 0.35436 0.35563 0.35571 0.35585 Eigenvalues --- 0.35632 0.42442 0.42528 0.46358 0.46580 Eigenvalues --- 0.47189 0.47515 Eigenvectors required to have negative eigenvalues: D16 D22 D15 D17 D19 1 -0.34012 -0.32661 -0.31954 -0.31393 -0.31031 D21 D23 D18 D20 D28 1 -0.30603 -0.30043 -0.28973 -0.28412 0.12924 RFO step: Lambda0=2.477914215D-04 Lambda=-9.97521191D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08422490 RMS(Int)= 0.00646598 Iteration 2 RMS(Cart)= 0.00711653 RMS(Int)= 0.00004535 Iteration 3 RMS(Cart)= 0.00004577 RMS(Int)= 0.00002471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84769 -0.00163 0.00000 -0.00646 -0.00646 2.84123 R2 2.63829 0.00001 0.00000 -0.00012 -0.00012 2.63817 R3 2.64059 -0.00003 0.00000 0.00085 0.00085 2.64143 R4 2.95171 -0.00327 0.00000 -0.01372 -0.01372 2.93799 R5 3.81430 0.00133 0.00000 0.02063 0.02063 3.83493 R6 2.05115 -0.00003 0.00000 -0.00023 -0.00023 2.05091 R7 2.89474 -0.00095 0.00000 -0.00353 -0.00353 2.89121 R8 2.05864 -0.00007 0.00000 -0.00012 -0.00012 2.05852 R9 2.06695 -0.00001 0.00000 0.00019 0.00019 2.06714 R10 2.06475 -0.00017 0.00000 -0.00031 -0.00031 2.06445 R11 2.06294 0.00020 0.00000 -0.00062 -0.00062 2.06232 R12 2.05730 0.00110 0.00000 0.00409 0.00409 2.06139 R13 2.63035 0.00000 0.00000 0.00040 0.00040 2.63075 R14 2.04974 0.00001 0.00000 0.00013 0.00013 2.04988 R15 2.62490 -0.00000 0.00000 -0.00064 -0.00064 2.62426 R16 2.04760 -0.00001 0.00000 -0.00004 -0.00004 2.04757 R17 2.63176 0.00028 0.00000 0.00116 0.00116 2.63293 R18 2.04736 0.00000 0.00000 0.00001 0.00001 2.04737 R19 2.62345 -0.00020 0.00000 -0.00122 -0.00122 2.62223 R20 2.04774 -0.00001 0.00000 -0.00004 -0.00004 2.04770 R21 2.04653 0.00015 0.00000 -0.00025 -0.00025 2.04629 A1 2.06609 0.00072 0.00000 0.00148 0.00147 2.06757 A2 2.14955 -0.00108 0.00000 -0.00234 -0.00235 2.14721 A3 2.06730 0.00036 0.00000 0.00078 0.00078 2.06808 A4 2.07074 -0.00394 0.00000 -0.01292 -0.01294 2.05781 A5 1.91683 0.00140 0.00000 -0.00159 -0.00164 1.91519 A6 1.88373 0.00126 0.00000 0.00783 0.00787 1.89160 A7 1.91250 0.00077 0.00000 0.00139 0.00133 1.91383 A8 1.89421 0.00159 0.00000 0.01193 0.01196 1.90616 A9 1.75971 -0.00053 0.00000 -0.00499 -0.00500 1.75472 A10 2.05651 -0.00478 0.00000 -0.01740 -0.01744 2.03907 A11 1.90726 0.00125 0.00000 -0.00208 -0.00220 1.90505 A12 1.85086 0.00161 0.00000 0.01051 0.01058 1.86144 A13 1.90483 0.00151 0.00000 -0.00071 -0.00085 1.90399 A14 1.88822 0.00141 0.00000 0.00969 0.00976 1.89798 A15 1.84410 -0.00065 0.00000 0.00248 0.00247 1.84657 A16 1.90525 -0.00014 0.00000 0.00101 0.00100 1.90626 A17 1.95395 0.00006 0.00000 0.00253 0.00252 1.95647 A18 1.96518 -0.00063 0.00000 -0.00857 -0.00857 1.95661 A19 1.88076 0.00015 0.00000 0.00263 0.00262 1.88338 A20 1.87802 0.00039 0.00000 0.00036 0.00035 1.87837 A21 1.87734 0.00022 0.00000 0.00241 0.00242 1.87975 A22 2.11147 -0.00021 0.00000 -0.00027 -0.00027 2.11120 A23 2.08599 0.00012 0.00000 0.00017 0.00017 2.08616 A24 2.08572 0.00008 0.00000 0.00011 0.00011 2.08582 A25 2.09443 -0.00002 0.00000 -0.00027 -0.00027 2.09416 A26 2.09038 -0.00002 0.00000 -0.00032 -0.00032 2.09007 A27 2.09833 0.00005 0.00000 0.00058 0.00058 2.09891 A28 2.08616 0.00007 0.00000 0.00018 0.00018 2.08634 A29 2.09887 -0.00003 0.00000 0.00014 0.00014 2.09901 A30 2.09812 -0.00004 0.00000 -0.00035 -0.00035 2.09777 A31 2.10027 0.00000 0.00000 0.00046 0.00046 2.10074 A32 2.09466 0.00001 0.00000 -0.00045 -0.00045 2.09421 A33 2.08823 -0.00001 0.00000 -0.00000 -0.00000 2.08822 A34 2.10664 -0.00020 0.00000 -0.00090 -0.00090 2.10574 A35 2.08820 -0.00003 0.00000 -0.00036 -0.00037 2.08783 A36 2.08791 0.00023 0.00000 0.00141 0.00140 2.08931 D1 1.86038 0.00047 0.00000 -0.01069 -0.01071 1.84967 D2 -2.20497 -0.00050 0.00000 -0.02140 -0.02138 -2.22635 D3 -0.30161 0.00017 0.00000 -0.02408 -0.02408 -0.32568 D4 -1.25736 0.00062 0.00000 -0.00651 -0.00653 -1.26390 D5 0.96046 -0.00034 0.00000 -0.01722 -0.01720 0.94326 D6 2.86383 0.00032 0.00000 -0.01990 -0.01990 2.84394 D7 -3.10416 0.00008 0.00000 0.00552 0.00553 -3.09863 D8 0.04139 0.00008 0.00000 0.00275 0.00275 0.04414 D9 0.01474 -0.00008 0.00000 0.00150 0.00149 0.01623 D10 -3.12291 -0.00008 0.00000 -0.00128 -0.00128 -3.12419 D11 3.10650 -0.00007 0.00000 -0.00458 -0.00458 3.10192 D12 -0.06681 0.00005 0.00000 0.00054 0.00054 -0.06627 D13 -0.01123 0.00008 0.00000 -0.00040 -0.00040 -0.01164 D14 3.09864 0.00019 0.00000 0.00472 0.00471 3.10336 D15 -0.00447 -0.00017 0.00000 0.10149 0.10147 0.09700 D16 2.18186 -0.00078 0.00000 0.08470 0.08473 2.26659 D17 -2.12105 -0.00014 0.00000 0.09192 0.09194 -2.02910 D18 -2.22435 0.00049 0.00000 0.11356 0.11353 -2.11082 D19 -0.03802 -0.00013 0.00000 0.09677 0.09679 0.05877 D20 1.94226 0.00051 0.00000 0.10399 0.10400 2.04626 D21 2.15235 -0.00005 0.00000 0.11282 0.11277 2.26512 D22 -1.94451 -0.00067 0.00000 0.09602 0.09603 -1.84847 D23 0.03577 -0.00003 0.00000 0.10325 0.10325 0.13902 D24 3.06552 0.00012 0.00000 0.12836 0.12839 -3.08928 D25 -1.13681 0.00025 0.00000 0.13387 0.13390 -1.00291 D26 0.98102 0.00012 0.00000 0.13265 0.13268 1.11370 D27 0.87799 0.00086 0.00000 0.14579 0.14578 1.02377 D28 2.95885 0.00099 0.00000 0.15130 0.15129 3.11014 D29 -1.20650 0.00086 0.00000 0.15008 0.15007 -1.05643 D30 -1.12046 0.00010 0.00000 0.13809 0.13808 -0.98238 D31 0.96040 0.00023 0.00000 0.14360 0.14359 1.10399 D32 3.07823 0.00010 0.00000 0.14238 0.14237 -3.06259 D33 -0.00783 0.00004 0.00000 -0.00124 -0.00124 -0.00907 D34 -3.13978 0.00003 0.00000 -0.00069 -0.00069 -3.14047 D35 3.12982 0.00004 0.00000 0.00154 0.00154 3.13135 D36 -0.00213 0.00004 0.00000 0.00209 0.00209 -0.00005 D37 -0.00284 0.00001 0.00000 -0.00012 -0.00012 -0.00296 D38 -3.13588 0.00003 0.00000 0.00342 0.00342 -3.13246 D39 3.12906 0.00002 0.00000 -0.00067 -0.00067 3.12839 D40 -0.00398 0.00004 0.00000 0.00286 0.00286 -0.00111 D41 0.00630 -0.00001 0.00000 0.00120 0.00120 0.00749 D42 -3.12699 -0.00006 0.00000 -0.00057 -0.00057 -3.12757 D43 3.13934 -0.00003 0.00000 -0.00233 -0.00233 3.13700 D44 0.00605 -0.00008 0.00000 -0.00411 -0.00410 0.00194 D45 0.00086 -0.00003 0.00000 -0.00094 -0.00094 -0.00008 D46 -3.10902 -0.00015 0.00000 -0.00603 -0.00603 -3.11505 D47 3.13418 0.00001 0.00000 0.00082 0.00082 3.13500 D48 0.02430 -0.00010 0.00000 -0.00427 -0.00427 0.02003 Item Value Threshold Converged? Maximum Force 0.004776 0.000450 NO RMS Force 0.000871 0.000300 NO Maximum Displacement 0.380145 0.001800 NO RMS Displacement 0.084360 0.001200 NO Predicted change in Energy=-5.006842D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001633 0.003001 0.000502 2 6 0 -0.002024 0.009250 1.504003 3 6 0 1.370721 -0.040789 2.232157 4 6 0 2.621301 0.039551 1.354446 5 1 0 3.509047 -0.059841 1.983328 6 1 0 2.649446 -0.754434 0.606242 7 1 0 2.693667 0.992907 0.829273 8 6 0 -0.384627 -1.165722 -0.660090 9 6 0 -0.354679 -1.245701 -2.049602 10 6 0 0.050294 -0.149188 -2.799366 11 6 0 0.421091 1.027052 -2.151128 12 6 0 0.395497 1.102494 -0.765792 13 1 0 0.662098 2.029557 -0.273816 14 1 0 0.725807 1.891275 -2.729441 15 1 0 0.067230 -0.203687 -3.881282 16 1 0 -0.657208 -2.162200 -2.542081 17 1 0 -0.711372 -2.023761 -0.082435 18 1 0 1.408166 0.751288 2.979039 19 1 0 1.394270 -0.979940 2.792534 20 35 0 -1.077200 1.591080 2.182312 21 1 0 -0.619812 -0.813453 1.849495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503513 0.000000 3 C 2.620220 1.554716 0.000000 4 C 2.951997 2.627759 1.529961 0.000000 5 H 4.032421 3.544311 2.152839 1.092457 0.000000 6 H 2.822915 2.901634 2.188155 1.091335 1.765712 7 H 2.988548 2.947811 2.187875 1.090840 1.762091 8 C 1.396059 2.492036 3.565363 3.814006 4.834390 9 C 2.426278 3.785152 4.770983 4.700625 5.709568 10 C 2.804482 4.306602 5.203028 4.888747 5.902975 11 C 2.420101 3.817712 4.610344 4.255013 5.273569 12 C 1.397786 2.550524 3.353484 3.252609 4.313105 13 H 2.150051 2.771883 3.326917 3.232621 4.191109 14 H 3.398137 4.689754 5.363416 4.868255 5.810634 15 H 3.887893 5.389938 6.252980 5.830548 6.801503 16 H 3.403323 4.638454 5.604126 5.547905 6.500532 17 H 2.149040 2.674527 3.691155 4.174757 5.092769 18 H 3.379223 2.171402 1.089322 2.148854 2.462330 19 H 3.272638 2.142066 1.093884 2.147805 2.444110 20 Br 2.905019 2.029358 2.942414 4.095304 4.878401 21 H 2.113650 1.085296 2.169254 3.387847 4.199204 6 7 8 9 10 6 H 0.000000 7 H 1.762073 0.000000 8 C 3.313359 4.043980 0.000000 9 C 4.039755 4.753073 1.392134 0.000000 10 C 4.326671 4.632367 2.408112 1.388701 0.000000 11 C 3.967663 3.748141 2.771396 2.403650 1.393286 12 C 3.226600 2.799612 2.400952 2.779379 2.412736 13 H 3.531949 2.533519 3.384472 3.861938 3.391112 14 H 4.671932 4.164610 3.854933 3.386775 2.150511 15 H 5.206634 5.524431 3.392015 2.149152 1.083420 16 H 4.777835 5.705182 2.146895 1.083527 2.149179 17 H 3.657945 4.639590 1.084748 2.145309 3.387606 18 H 3.072156 2.516424 4.486903 5.690590 6.003719 19 H 2.531045 3.071637 3.888394 5.155166 5.810832 20 Br 4.676892 4.050674 4.019809 5.145722 5.396008 21 H 3.498172 3.909339 2.545078 3.931932 4.743649 11 12 13 14 15 11 C 0.000000 12 C 1.387624 0.000000 13 H 2.141822 1.082850 0.000000 14 H 1.083595 2.141774 2.460340 0.000000 15 H 2.152526 3.394134 4.284281 2.479783 0.000000 16 H 3.389233 3.862851 4.945344 4.287014 2.480735 17 H 3.856089 3.386090 4.283974 4.939598 4.283705 18 H 5.231537 3.895203 3.573746 5.861052 7.055076 19 H 5.423550 4.242142 4.358400 6.259627 6.848608 20 Br 4.619709 3.331497 3.041379 5.240827 6.426359 21 H 4.525033 3.397269 3.772857 5.485699 5.803934 16 17 18 19 20 16 H 0.000000 17 H 2.464134 0.000000 18 H 6.575481 4.643917 0.000000 19 H 5.836474 3.713320 1.741300 0.000000 20 Br 6.048421 4.281353 2.741727 3.618104 0.000000 21 H 4.594177 2.281575 2.799460 2.230150 2.470172 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.715626 0.047088 0.293658 2 6 0 -0.680310 0.473714 0.654082 3 6 0 -1.129537 1.906996 0.252787 4 6 0 -0.153413 2.724460 -0.595573 5 1 0 -0.567393 3.722118 -0.759162 6 1 0 0.816714 2.839297 -0.109077 7 1 0 0.017493 2.273321 -1.573938 8 6 0 1.670564 -0.030940 1.309032 9 6 0 2.990608 -0.370835 1.026203 10 6 0 3.371162 -0.648627 -0.280127 11 6 0 2.423245 -0.587722 -1.299435 12 6 0 1.109290 -0.243458 -1.015700 13 1 0 0.375839 -0.223397 -1.812073 14 1 0 2.709285 -0.815774 -2.319411 15 1 0 4.395352 -0.921863 -0.504128 16 1 0 3.715442 -0.426650 1.829652 17 1 0 1.379665 0.175202 2.333513 18 1 0 -2.087818 1.850144 -0.262079 19 1 0 -1.323373 2.447031 1.184115 20 35 0 -2.014922 -0.882508 -0.051443 21 1 0 -0.812341 0.344305 1.723516 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4548168 0.5860589 0.5040829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.1300466269 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999990 -0.002202 -0.002065 0.003215 Ang= -0.51 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) = -2923.82679457 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0015 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 -0.000103021 -0.000081123 -0.000442983 2 6 -0.000642691 0.000387555 0.000353336 3 6 0.000187851 0.000109506 -0.000128736 4 6 0.000153864 0.000427051 0.000108515 5 1 0.000018708 -0.000080909 -0.000000273 6 1 -0.000073351 0.000056380 -0.000024642 7 1 0.000098180 -0.000143787 0.000129764 8 6 0.000068201 -0.000052039 0.000044077 9 6 -0.000010625 -0.000016476 0.000022515 10 6 -0.000064297 0.000131649 0.000000119 11 6 0.000019995 -0.000088961 -0.000139925 12 6 0.000053227 -0.000167094 0.000048628 13 1 -0.000050446 -0.000004428 -0.000016590 14 1 -0.000011365 0.000004960 -0.000012629 15 1 0.000036517 -0.000010422 0.000003182 16 1 0.000003773 0.000000184 -0.000011836 17 1 -0.000021668 0.000020096 -0.000012169 18 1 -0.000130901 -0.000143659 0.000215286 19 1 0.000124834 -0.000219082 -0.000201900 20 35 0.000314421 -0.000200490 -0.000178906 21 1 0.000028794 0.000071086 0.000245166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642691 RMS 0.000167635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568698 RMS 0.000134834 Search for a saddle point. Step number 10 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00440 0.00205 0.00398 0.01717 0.02154 Eigenvalues --- 0.02170 0.02189 0.02198 0.02211 0.02218 Eigenvalues --- 0.02225 0.02231 0.03377 0.04759 0.04949 Eigenvalues --- 0.05326 0.05642 0.05732 0.09094 0.11372 Eigenvalues --- 0.12631 0.13720 0.15995 0.15997 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16017 0.16026 Eigenvalues --- 0.19303 0.22000 0.22012 0.22543 0.23539 Eigenvalues --- 0.24961 0.25973 0.28669 0.29681 0.32334 Eigenvalues --- 0.34419 0.34527 0.34639 0.34878 0.34889 Eigenvalues --- 0.35355 0.35436 0.35563 0.35571 0.35585 Eigenvalues --- 0.35633 0.42443 0.42528 0.46359 0.46580 Eigenvalues --- 0.47189 0.47515 Eigenvectors required to have negative eigenvalues: D16 D15 D22 D21 D17 1 -0.34161 -0.34138 -0.33751 -0.33728 -0.33089 D19 D18 D23 D20 A10 1 -0.33016 -0.32993 -0.32678 -0.31943 -0.02714 RFO step: Lambda0=1.021703217D-04 Lambda=-1.78238057D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02382984 RMS(Int)= 0.00033299 Iteration 2 RMS(Cart)= 0.00064987 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84123 0.00052 0.00000 0.00089 0.00089 2.84212 R2 2.63817 0.00002 0.00000 -0.00013 -0.00013 2.63804 R3 2.64143 -0.00006 0.00000 -0.00019 -0.00019 2.64124 R4 2.93799 0.00038 0.00000 0.00156 0.00156 2.93955 R5 3.83493 -0.00038 0.00000 -0.00341 -0.00341 3.83152 R6 2.05091 0.00001 0.00000 -0.00001 -0.00001 2.05090 R7 2.89121 0.00005 0.00000 0.00054 0.00054 2.89175 R8 2.05852 0.00004 0.00000 0.00007 0.00007 2.05859 R9 2.06714 0.00009 0.00000 -0.00008 -0.00008 2.06706 R10 2.06445 0.00002 0.00000 0.00004 0.00004 2.06449 R11 2.06232 -0.00003 0.00000 0.00014 0.00014 2.06247 R12 2.06139 -0.00018 0.00000 -0.00043 -0.00043 2.06096 R13 2.63075 0.00002 0.00000 0.00005 0.00005 2.63080 R14 2.04988 -0.00002 0.00000 -0.00008 -0.00008 2.04980 R15 2.62426 0.00002 0.00000 0.00011 0.00011 2.62437 R16 2.04757 0.00000 0.00000 0.00001 0.00001 2.04758 R17 2.63293 -0.00011 0.00000 -0.00014 -0.00014 2.63279 R18 2.04737 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62223 0.00012 0.00000 0.00017 0.00017 2.62240 R20 2.04770 0.00001 0.00000 0.00001 0.00001 2.04771 R21 2.04629 -0.00002 0.00000 0.00019 0.00019 2.04648 A1 2.06757 -0.00017 0.00000 0.00087 0.00087 2.06844 A2 2.14721 0.00024 0.00000 -0.00103 -0.00103 2.14618 A3 2.06808 -0.00007 0.00000 0.00015 0.00015 2.06823 A4 2.05781 0.00027 0.00000 0.00006 0.00006 2.05786 A5 1.91519 0.00006 0.00000 0.00028 0.00028 1.91547 A6 1.89160 -0.00009 0.00000 0.00052 0.00052 1.89213 A7 1.91383 -0.00018 0.00000 -0.00119 -0.00119 1.91264 A8 1.90616 -0.00019 0.00000 -0.00039 -0.00039 1.90577 A9 1.75472 0.00010 0.00000 0.00087 0.00087 1.75559 A10 2.03907 0.00057 0.00000 -0.00072 -0.00072 2.03835 A11 1.90505 -0.00013 0.00000 0.00157 0.00157 1.90663 A12 1.86144 -0.00023 0.00000 -0.00027 -0.00027 1.86117 A13 1.90399 -0.00019 0.00000 0.00066 0.00066 1.90464 A14 1.89798 -0.00014 0.00000 -0.00127 -0.00127 1.89671 A15 1.84657 0.00009 0.00000 0.00004 0.00004 1.84661 A16 1.90626 -0.00000 0.00000 -0.00042 -0.00042 1.90584 A17 1.95647 -0.00007 0.00000 -0.00029 -0.00029 1.95618 A18 1.95661 0.00012 0.00000 0.00080 0.00080 1.95741 A19 1.88338 0.00002 0.00000 -0.00036 -0.00036 1.88301 A20 1.87837 -0.00004 0.00000 0.00070 0.00070 1.87907 A21 1.87975 -0.00002 0.00000 -0.00042 -0.00042 1.87933 A22 2.11120 0.00003 0.00000 -0.00019 -0.00019 2.11101 A23 2.08616 -0.00001 0.00000 0.00007 0.00007 2.08623 A24 2.08582 -0.00002 0.00000 0.00012 0.00012 2.08594 A25 2.09416 0.00001 0.00000 0.00009 0.00009 2.09425 A26 2.09007 0.00001 0.00000 0.00007 0.00007 2.09013 A27 2.09891 -0.00002 0.00000 -0.00015 -0.00015 2.09876 A28 2.08634 -0.00002 0.00000 0.00007 0.00007 2.08641 A29 2.09901 0.00001 0.00000 -0.00004 -0.00004 2.09897 A30 2.09777 0.00001 0.00000 -0.00002 -0.00002 2.09775 A31 2.10074 0.00000 0.00000 -0.00021 -0.00021 2.10052 A32 2.09421 -0.00001 0.00000 0.00004 0.00004 2.09425 A33 2.08822 0.00001 0.00000 0.00017 0.00017 2.08839 A34 2.10574 0.00005 0.00000 0.00012 0.00012 2.10586 A35 2.08783 -0.00002 0.00000 -0.00011 -0.00011 2.08772 A36 2.08931 -0.00003 0.00000 -0.00001 -0.00001 2.08930 D1 1.84967 -0.00006 0.00000 0.01633 0.01633 1.86600 D2 -2.22635 -0.00003 0.00000 0.01496 0.01496 -2.21139 D3 -0.32568 0.00007 0.00000 0.01637 0.01637 -0.30932 D4 -1.26390 -0.00004 0.00000 0.01681 0.01681 -1.24708 D5 0.94326 -0.00001 0.00000 0.01544 0.01544 0.95871 D6 2.84394 0.00009 0.00000 0.01685 0.01685 2.86078 D7 -3.09863 -0.00001 0.00000 -0.00094 -0.00094 -3.09957 D8 0.04414 0.00001 0.00000 -0.00002 -0.00002 0.04411 D9 0.01623 -0.00002 0.00000 -0.00142 -0.00142 0.01481 D10 -3.12419 0.00000 0.00000 -0.00050 -0.00050 -3.12470 D11 3.10192 -0.00000 0.00000 0.00054 0.00054 3.10246 D12 -0.06627 -0.00003 0.00000 0.00030 0.00030 -0.06597 D13 -0.01164 0.00002 0.00000 0.00101 0.00101 -0.01062 D14 3.10336 -0.00001 0.00000 0.00077 0.00077 3.10413 D15 0.09700 0.00027 0.00000 -0.05176 -0.05176 0.04524 D16 2.26659 0.00033 0.00000 -0.05008 -0.05008 2.21651 D17 -2.02910 0.00026 0.00000 -0.04941 -0.04941 -2.07851 D18 -2.11082 0.00013 0.00000 -0.05110 -0.05110 -2.16192 D19 0.05877 0.00019 0.00000 -0.04942 -0.04942 0.00935 D20 2.04626 0.00011 0.00000 -0.04875 -0.04875 1.99751 D21 2.26512 0.00020 0.00000 -0.05134 -0.05134 2.21379 D22 -1.84847 0.00026 0.00000 -0.04966 -0.04966 -1.89813 D23 0.13902 0.00019 0.00000 -0.04899 -0.04899 0.09003 D24 -3.08928 0.00011 0.00000 0.02241 0.02241 -3.06686 D25 -1.00291 0.00008 0.00000 0.02150 0.02150 -0.98141 D26 1.11370 0.00009 0.00000 0.02132 0.02132 1.13502 D27 1.02377 0.00001 0.00000 0.02027 0.02027 1.04404 D28 3.11014 -0.00001 0.00000 0.01936 0.01936 3.12950 D29 -1.05643 -0.00000 0.00000 0.01918 0.01918 -1.03726 D30 -0.98238 0.00009 0.00000 0.02055 0.02055 -0.96183 D31 1.10399 0.00006 0.00000 0.01964 0.01964 1.12363 D32 -3.06259 0.00007 0.00000 0.01946 0.01946 -3.04313 D33 -0.00907 0.00001 0.00000 0.00076 0.00076 -0.00830 D34 -3.14047 0.00001 0.00000 0.00033 0.00033 -3.14013 D35 3.13135 -0.00002 0.00000 -0.00016 -0.00016 3.13120 D36 -0.00005 -0.00002 0.00000 -0.00058 -0.00058 -0.00063 D37 -0.00296 0.00001 0.00000 0.00033 0.00033 -0.00263 D38 -3.13246 -0.00002 0.00000 -0.00092 -0.00092 -3.13338 D39 3.12839 0.00001 0.00000 0.00076 0.00076 3.12915 D40 -0.00111 -0.00002 0.00000 -0.00049 -0.00049 -0.00160 D41 0.00749 -0.00001 0.00000 -0.00073 -0.00073 0.00676 D42 -3.12757 -0.00000 0.00000 -0.00051 -0.00051 -3.12807 D43 3.13700 0.00001 0.00000 0.00052 0.00052 3.13752 D44 0.00194 0.00003 0.00000 0.00074 0.00074 0.00269 D45 -0.00008 0.00000 0.00000 0.00005 0.00005 -0.00003 D46 -3.11505 0.00003 0.00000 0.00030 0.00030 -3.11476 D47 3.13500 -0.00001 0.00000 -0.00017 -0.00017 3.13483 D48 0.02003 0.00001 0.00000 0.00007 0.00007 0.02010 Item Value Threshold Converged? Maximum Force 0.000569 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.098732 0.001800 NO RMS Displacement 0.023801 0.001200 NO Predicted change in Energy= 4.328721D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001712 0.001983 0.001047 2 6 0 -0.002218 0.004947 1.505028 3 6 0 1.371957 -0.018668 2.233586 4 6 0 2.621342 0.018615 1.350805 5 1 0 3.508911 -0.079758 1.980136 6 1 0 2.634226 -0.795028 0.623483 7 1 0 2.708169 0.956178 0.800467 8 6 0 -0.379702 -1.166237 -0.663161 9 6 0 -0.349944 -1.241281 -2.052978 10 6 0 0.050627 -0.140673 -2.799203 11 6 0 0.417616 1.034610 -2.147225 12 6 0 0.391746 1.105232 -0.761552 13 1 0 0.655080 2.031640 -0.266373 14 1 0 0.719308 1.901767 -2.722737 15 1 0 0.068157 -0.191763 -3.881274 16 1 0 -0.648798 -2.157307 -2.548584 17 1 0 -0.703113 -2.027354 -0.088294 18 1 0 1.414262 0.803534 2.946952 19 1 0 1.393334 -0.933879 2.832264 20 35 0 -1.106219 1.562996 2.186671 21 1 0 -0.602949 -0.830813 1.849238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503984 0.000000 3 C 2.621378 1.555543 0.000000 4 C 2.950007 2.628125 1.530246 0.000000 5 H 4.030874 3.544140 2.152798 1.092480 0.000000 6 H 2.823265 2.892735 2.188261 1.091411 1.765557 7 H 2.982116 2.957608 2.188519 1.090613 1.762376 8 C 1.395989 2.493031 3.574404 3.803445 4.825843 9 C 2.426106 3.785948 4.778531 4.690588 5.701395 10 C 2.804370 4.307018 5.204783 4.884313 5.899620 11 C 2.420171 3.817777 4.605613 4.257332 5.275702 12 C 1.397685 2.550141 3.345866 3.257897 4.317148 13 H 2.149975 2.770810 3.311717 3.245569 4.201089 14 H 3.398242 4.689619 5.355293 4.874192 5.815956 15 H 3.887780 5.390352 6.254707 5.825604 6.797606 16 H 3.403215 4.639523 5.614835 5.534771 6.489380 17 H 2.148989 2.675850 3.705653 4.160409 5.080618 18 H 3.365386 2.173316 1.089357 2.149611 2.470323 19 H 3.292079 2.142549 1.093839 2.147084 2.435429 20 Br 2.904074 2.027553 2.940275 4.120497 4.903134 21 H 2.114438 1.085290 2.169691 3.371353 4.181939 6 7 8 9 10 6 H 0.000000 7 H 1.761679 0.000000 8 C 3.298031 4.022660 0.000000 9 C 4.033343 4.724725 1.392160 0.000000 10 C 4.337965 4.606868 2.408244 1.388757 0.000000 11 C 3.992212 3.733855 2.771622 2.403686 1.393214 12 C 3.249311 2.797845 2.400912 2.779209 2.412605 13 H 3.563553 2.551458 3.384468 3.861870 3.391097 14 H 4.704977 4.154837 3.855169 3.386831 2.150475 15 H 5.219336 5.496010 3.392112 2.149177 1.083418 16 H 4.764038 5.672667 2.146964 1.083533 2.149144 17 H 3.628097 4.618247 1.084708 2.145373 3.387731 18 H 3.072820 2.510955 4.486782 5.682692 5.980746 19 H 2.537284 3.070718 3.926275 5.196066 5.843411 20 Br 4.689857 4.103576 4.012241 5.139119 5.394415 21 H 3.461656 3.905991 2.544504 3.931894 4.744625 11 12 13 14 15 11 C 0.000000 12 C 1.387713 0.000000 13 H 2.141977 1.082950 0.000000 14 H 1.083602 2.141965 2.460634 0.000000 15 H 2.152449 3.394049 4.284333 2.479733 0.000000 16 H 3.389198 3.862690 4.945287 4.286972 2.480615 17 H 3.856275 3.386013 4.283904 4.939794 4.283801 18 H 5.195897 3.858700 3.522791 5.816739 7.030454 19 H 5.442636 4.251666 4.352111 6.273216 6.883198 20 Br 4.624275 3.338483 3.056014 5.248771 6.424818 21 H 4.526928 3.399105 3.775194 5.488016 5.804958 16 17 18 19 20 16 H 0.000000 17 H 2.464318 0.000000 18 H 6.574474 4.659391 0.000000 19 H 5.883927 3.757717 1.741321 0.000000 20 Br 6.039249 4.269493 2.740006 3.591509 0.000000 21 H 4.593749 2.279424 2.818725 2.227579 2.469305 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713111 0.046175 0.289333 2 6 0 -0.683474 0.476166 0.645179 3 6 0 -1.132150 1.907189 0.232169 4 6 0 -0.126150 2.743054 -0.562153 5 1 0 -0.535245 3.743797 -0.719205 6 1 0 0.824962 2.848254 -0.037274 7 1 0 0.082406 2.313208 -1.542548 8 6 0 1.662750 -0.043765 1.308589 9 6 0 2.982366 -0.388373 1.029360 10 6 0 3.367821 -0.658055 -0.277293 11 6 0 2.425394 -0.583962 -1.300712 12 6 0 1.111735 -0.235466 -1.020362 13 1 0 0.382117 -0.205341 -1.820069 14 1 0 2.715335 -0.805158 -2.321104 15 1 0 4.391862 -0.934063 -0.498548 16 1 0 3.703209 -0.453839 1.835674 17 1 0 1.367905 0.155825 2.333196 18 1 0 -2.064386 1.843524 -0.327814 19 1 0 -1.375816 2.438121 1.156951 20 35 0 -2.017247 -0.882212 -0.052552 21 1 0 -0.817116 0.355313 1.715407 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4503577 0.5867884 0.5033672 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.9858148394 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999995 -0.002664 0.001163 0.001344 Ang= -0.37 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) = -2923.82674865 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0015 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 -0.000093535 -0.000002187 -0.000075695 2 6 -0.000154395 0.000076836 0.000012275 3 6 0.000061619 0.000021682 0.000011499 4 6 0.000118934 0.000087777 0.000063328 5 1 0.000021911 -0.000003444 -0.000004646 6 1 -0.000001534 0.000010636 0.000007927 7 1 0.000029294 -0.000080093 0.000048185 8 6 -0.000029855 0.000011738 0.000007932 9 6 0.000002722 -0.000006053 0.000003321 10 6 -0.000012604 0.000024865 0.000002450 11 6 -0.000000985 -0.000014222 -0.000025681 12 6 0.000010894 -0.000029757 -0.000003538 13 1 -0.000022101 -0.000003662 -0.000013403 14 1 -0.000001777 0.000000531 -0.000002723 15 1 0.000007630 -0.000003310 0.000000677 16 1 0.000002085 0.000000645 -0.000003853 17 1 -0.000003455 0.000006347 0.000000107 18 1 -0.000001143 -0.000025628 0.000023503 19 1 0.000032616 -0.000025087 -0.000034242 20 35 0.000016416 -0.000045311 -0.000033211 21 1 0.000017260 -0.000002303 0.000015787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154395 RMS 0.000039364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000371566 RMS 0.000068021 Search for a saddle point. Step number 11 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00377 0.00232 0.00381 0.01714 0.02153 Eigenvalues --- 0.02171 0.02189 0.02198 0.02211 0.02218 Eigenvalues --- 0.02225 0.02232 0.03369 0.04759 0.04953 Eigenvalues --- 0.05326 0.05643 0.05738 0.09103 0.11372 Eigenvalues --- 0.12627 0.13719 0.15995 0.15998 0.15999 Eigenvalues --- 0.15999 0.16000 0.16001 0.16016 0.16029 Eigenvalues --- 0.19303 0.22000 0.22012 0.22546 0.23540 Eigenvalues --- 0.24962 0.25992 0.28824 0.29775 0.32375 Eigenvalues --- 0.34419 0.34527 0.34639 0.34879 0.34904 Eigenvalues --- 0.35355 0.35436 0.35563 0.35571 0.35585 Eigenvalues --- 0.35634 0.42443 0.42527 0.46359 0.46580 Eigenvalues --- 0.47189 0.47515 Eigenvectors required to have negative eigenvalues: D15 D21 D18 D16 D22 1 -0.34219 -0.33656 -0.33515 -0.33387 -0.32823 D17 D19 D23 D20 D1 1 -0.32743 -0.32682 -0.32180 -0.32039 0.05945 RFO step: Lambda0=1.138011247D-06 Lambda=-3.04366574D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00554527 RMS(Int)= 0.00000861 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84212 0.00011 0.00000 0.00002 0.00002 2.84214 R2 2.63804 -0.00000 0.00000 -0.00002 -0.00002 2.63802 R3 2.64124 -0.00000 0.00000 0.00005 0.00005 2.64130 R4 2.93955 0.00029 0.00000 0.00099 0.00099 2.94054 R5 3.83152 -0.00005 0.00000 0.00009 0.00009 3.83161 R6 2.05090 -0.00000 0.00000 -0.00004 -0.00004 2.05086 R7 2.89175 0.00007 0.00000 0.00025 0.00025 2.89200 R8 2.05859 -0.00000 0.00000 -0.00003 -0.00003 2.05855 R9 2.06706 0.00000 0.00000 -0.00001 -0.00001 2.06705 R10 2.06449 0.00002 0.00000 0.00004 0.00004 2.06453 R11 2.06247 -0.00001 0.00000 0.00002 0.00002 2.06248 R12 2.06096 -0.00009 0.00000 -0.00031 -0.00031 2.06065 R13 2.63080 0.00001 0.00000 0.00002 0.00002 2.63082 R14 2.04980 -0.00000 0.00000 -0.00004 -0.00004 2.04976 R15 2.62437 -0.00000 0.00000 -0.00001 -0.00001 2.62436 R16 2.04758 0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63279 -0.00002 0.00000 -0.00002 -0.00002 2.63277 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62240 0.00002 0.00000 0.00000 0.00000 2.62240 R20 2.04771 0.00000 0.00000 0.00000 0.00000 2.04772 R21 2.04648 -0.00001 0.00000 -0.00001 -0.00001 2.04647 A1 2.06844 -0.00006 0.00000 0.00019 0.00019 2.06863 A2 2.14618 0.00008 0.00000 -0.00010 -0.00010 2.14607 A3 2.06823 -0.00002 0.00000 -0.00006 -0.00006 2.06817 A4 2.05786 0.00032 0.00000 0.00190 0.00190 2.05976 A5 1.91547 -0.00011 0.00000 -0.00088 -0.00088 1.91459 A6 1.89213 -0.00011 0.00000 -0.00036 -0.00036 1.89176 A7 1.91264 -0.00006 0.00000 -0.00016 -0.00016 1.91248 A8 1.90577 -0.00012 0.00000 -0.00070 -0.00070 1.90507 A9 1.75559 0.00004 0.00000 -0.00012 -0.00012 1.75547 A10 2.03835 0.00037 0.00000 0.00163 0.00163 2.03998 A11 1.90663 -0.00010 0.00000 -0.00007 -0.00007 1.90656 A12 1.86117 -0.00011 0.00000 -0.00045 -0.00045 1.86072 A13 1.90464 -0.00012 0.00000 -0.00016 -0.00017 1.90448 A14 1.89671 -0.00012 0.00000 -0.00101 -0.00101 1.89570 A15 1.84661 0.00006 0.00000 -0.00011 -0.00011 1.84650 A16 1.90584 0.00001 0.00000 -0.00012 -0.00012 1.90572 A17 1.95618 -0.00001 0.00000 -0.00014 -0.00014 1.95604 A18 1.95741 0.00004 0.00000 0.00051 0.00051 1.95791 A19 1.88301 -0.00001 0.00000 -0.00012 -0.00012 1.88289 A20 1.87907 -0.00003 0.00000 -0.00013 -0.00013 1.87895 A21 1.87933 -0.00001 0.00000 -0.00003 -0.00003 1.87930 A22 2.11101 0.00001 0.00000 0.00002 0.00002 2.11103 A23 2.08623 -0.00001 0.00000 -0.00006 -0.00006 2.08617 A24 2.08594 -0.00000 0.00000 0.00005 0.00004 2.08599 A25 2.09425 0.00000 0.00000 -0.00000 -0.00000 2.09425 A26 2.09013 0.00000 0.00000 0.00005 0.00005 2.09018 A27 2.09876 -0.00001 0.00000 -0.00005 -0.00005 2.09871 A28 2.08641 -0.00001 0.00000 0.00003 0.00003 2.08644 A29 2.09897 0.00000 0.00000 -0.00001 -0.00001 2.09896 A30 2.09775 0.00000 0.00000 -0.00001 -0.00001 2.09774 A31 2.10052 0.00000 0.00000 -0.00005 -0.00005 2.10048 A32 2.09425 -0.00000 0.00000 -0.00001 -0.00001 2.09424 A33 2.08839 0.00000 0.00000 0.00005 0.00005 2.08845 A34 2.10586 0.00001 0.00000 0.00006 0.00006 2.10592 A35 2.08772 -0.00000 0.00000 0.00004 0.00004 2.08776 A36 2.08930 -0.00001 0.00000 -0.00011 -0.00011 2.08919 D1 1.86600 -0.00001 0.00000 0.00884 0.00884 1.87484 D2 -2.21139 0.00006 0.00000 0.00939 0.00939 -2.20200 D3 -0.30932 -0.00000 0.00000 0.00865 0.00866 -0.30066 D4 -1.24708 -0.00002 0.00000 0.00769 0.00769 -1.23939 D5 0.95871 0.00005 0.00000 0.00825 0.00825 0.96696 D6 2.86078 -0.00002 0.00000 0.00751 0.00751 2.86830 D7 -3.09957 -0.00001 0.00000 -0.00093 -0.00093 -3.10050 D8 0.04411 -0.00001 0.00000 -0.00090 -0.00090 0.04321 D9 0.01481 0.00001 0.00000 0.00016 0.00016 0.01497 D10 -3.12470 0.00001 0.00000 0.00019 0.00019 -3.12451 D11 3.10246 0.00001 0.00000 0.00108 0.00108 3.10354 D12 -0.06597 -0.00000 0.00000 0.00051 0.00051 -0.06546 D13 -0.01062 -0.00001 0.00000 -0.00007 -0.00007 -0.01069 D14 3.10413 -0.00001 0.00000 -0.00063 -0.00063 3.10349 D15 0.04524 0.00003 0.00000 -0.00550 -0.00550 0.03974 D16 2.21651 0.00006 0.00000 -0.00453 -0.00453 2.21198 D17 -2.07851 0.00002 0.00000 -0.00492 -0.00492 -2.08343 D18 -2.16192 -0.00002 0.00000 -0.00570 -0.00570 -2.16762 D19 0.00935 0.00002 0.00000 -0.00473 -0.00473 0.00461 D20 1.99751 -0.00002 0.00000 -0.00513 -0.00513 1.99238 D21 2.21379 0.00002 0.00000 -0.00513 -0.00513 2.20865 D22 -1.89813 0.00006 0.00000 -0.00416 -0.00416 -1.90229 D23 0.09003 0.00002 0.00000 -0.00455 -0.00455 0.08548 D24 -3.06686 0.00002 0.00000 0.00375 0.00375 -3.06311 D25 -0.98141 0.00001 0.00000 0.00344 0.00344 -0.97797 D26 1.13502 0.00002 0.00000 0.00367 0.00367 1.13868 D27 1.04404 -0.00003 0.00000 0.00274 0.00274 1.04678 D28 3.12950 -0.00004 0.00000 0.00242 0.00242 3.13192 D29 -1.03726 -0.00003 0.00000 0.00265 0.00265 -1.03461 D30 -0.96183 0.00004 0.00000 0.00350 0.00350 -0.95833 D31 1.12363 0.00003 0.00000 0.00318 0.00318 1.12681 D32 -3.04313 0.00004 0.00000 0.00341 0.00341 -3.03972 D33 -0.00830 -0.00001 0.00000 -0.00018 -0.00018 -0.00848 D34 -3.14013 -0.00000 0.00000 -0.00018 -0.00018 -3.14031 D35 3.13120 -0.00001 0.00000 -0.00020 -0.00020 3.13100 D36 -0.00063 -0.00000 0.00000 -0.00020 -0.00020 -0.00083 D37 -0.00263 0.00000 0.00000 0.00009 0.00009 -0.00254 D38 -3.13338 -0.00000 0.00000 -0.00023 -0.00023 -3.13361 D39 3.12915 -0.00000 0.00000 0.00009 0.00009 3.12924 D40 -0.00160 -0.00000 0.00000 -0.00022 -0.00022 -0.00183 D41 0.00676 0.00000 0.00000 0.00001 0.00001 0.00677 D42 -3.12807 0.00000 0.00000 0.00006 0.00006 -3.12802 D43 3.13752 0.00000 0.00000 0.00032 0.00032 3.13784 D44 0.00269 0.00001 0.00000 0.00037 0.00037 0.00306 D45 -0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00005 D46 -3.11476 0.00001 0.00000 0.00054 0.00054 -3.11421 D47 3.13483 -0.00000 0.00000 -0.00007 -0.00007 3.13476 D48 0.02010 0.00001 0.00000 0.00050 0.00050 0.02060 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.018118 0.001800 NO RMS Displacement 0.005550 0.001200 NO Predicted change in Energy=-9.526562D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000946 -0.000170 -0.000361 2 6 0 -0.000664 0.001822 1.503632 3 6 0 1.373077 -0.015403 2.234301 4 6 0 2.625059 0.021086 1.354942 5 1 0 3.510803 -0.076395 1.987014 6 1 0 2.640172 -0.793642 0.628867 7 1 0 2.713684 0.957670 0.803546 8 6 0 -0.383740 -1.166366 -0.665356 9 6 0 -0.355957 -1.240036 -2.055299 10 6 0 0.047249 -0.139944 -2.800858 11 6 0 0.418962 1.033424 -2.148131 12 6 0 0.395147 1.102596 -0.762347 13 1 0 0.661702 2.027779 -0.266617 14 1 0 0.722691 1.900210 -2.723134 15 1 0 0.063462 -0.190022 -3.882997 16 1 0 -0.658386 -2.154541 -2.551544 17 1 0 -0.709393 -2.026935 -0.090968 18 1 0 1.412026 0.809332 2.944901 19 1 0 1.395669 -0.928427 2.836256 20 35 0 -1.113280 1.553819 2.185211 21 1 0 -0.597257 -0.837117 1.847240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503995 0.000000 3 C 2.623335 1.556065 0.000000 4 C 2.955199 2.630000 1.530380 0.000000 5 H 4.035821 3.545445 2.152846 1.092502 0.000000 6 H 2.828609 2.893439 2.188288 1.091419 1.765504 7 H 2.988802 2.961664 2.188872 1.090451 1.762183 8 C 1.395981 2.493174 3.580381 3.813727 4.836380 9 C 2.426122 3.786084 4.784344 4.701769 5.713684 10 C 2.804397 4.307091 5.208278 4.893027 5.909650 11 C 2.420238 3.817808 4.606092 4.261832 5.281156 12 C 1.397714 2.550104 3.344572 3.259614 4.319296 13 H 2.150017 2.770742 3.306847 3.242074 4.198069 14 H 3.398321 4.689634 5.354319 4.876558 5.819453 15 H 3.887808 5.390425 6.258347 5.834582 6.808384 16 H 3.403245 4.639715 5.622016 5.547522 6.503794 17 H 2.148926 2.675986 3.713464 4.171764 5.092413 18 H 3.365465 2.173712 1.089338 2.149593 2.471220 19 H 3.295238 2.142661 1.093834 2.146454 2.433303 20 Br 2.903256 2.027599 2.940550 4.124778 4.907038 21 H 2.114166 1.085268 2.169618 3.370784 4.180238 6 7 8 9 10 6 H 0.000000 7 H 1.761537 0.000000 8 C 3.310284 4.032771 0.000000 9 C 4.047321 4.735568 1.392171 0.000000 10 C 4.348975 4.615881 2.408250 1.388754 0.000000 11 C 3.997957 3.739503 2.771647 2.403692 1.393203 12 C 3.251358 2.801542 2.400887 2.779173 2.412564 13 H 3.560429 2.549708 3.384451 3.861817 3.391011 14 H 4.708448 4.158113 3.855195 3.386832 2.150463 15 H 5.230746 5.504957 3.392116 2.149168 1.083418 16 H 4.779911 5.684483 2.147005 1.083532 2.149112 17 H 3.641258 4.628767 1.084689 2.145395 3.387735 18 H 3.072765 2.510323 4.490224 5.685743 5.981429 19 H 2.537621 3.070250 3.934996 5.205055 5.849530 20 Br 4.692673 4.112182 4.007164 5.134304 5.392267 21 H 3.459373 3.908054 2.543055 3.930697 4.744076 11 12 13 14 15 11 C 0.000000 12 C 1.387713 0.000000 13 H 2.141906 1.082943 0.000000 14 H 1.083604 2.141999 2.460584 0.000000 15 H 2.152431 3.394014 4.284243 2.479704 0.000000 16 H 3.389180 3.862655 4.945233 4.286936 2.480558 17 H 3.856280 3.385959 4.283861 4.939800 4.283811 18 H 5.193782 3.855352 3.515885 5.813073 7.031182 19 H 5.444899 4.251592 4.348066 6.273827 6.889730 20 Br 4.625627 3.341714 3.063765 5.251916 6.422526 21 H 4.527097 3.399602 3.776373 5.488491 5.804386 16 17 18 19 20 16 H 0.000000 17 H 2.464410 0.000000 18 H 6.578911 4.664905 0.000000 19 H 5.894989 3.769171 1.741229 0.000000 20 Br 6.032886 4.262149 2.740175 3.588904 0.000000 21 H 4.592238 2.277036 2.820083 2.226711 2.469226 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713223 0.046993 0.288659 2 6 0 -0.684100 0.473748 0.645544 3 6 0 -1.137670 1.905355 0.237973 4 6 0 -0.133484 2.752048 -0.547383 5 1 0 -0.546486 3.752386 -0.696758 6 1 0 0.816018 2.856885 -0.019509 7 1 0 0.079103 2.331758 -1.530869 8 6 0 1.660197 -0.055121 1.309235 9 6 0 2.980086 -0.398410 1.029617 10 6 0 3.368432 -0.654739 -0.278864 11 6 0 2.428680 -0.568553 -1.303780 12 6 0 1.114793 -0.221284 -1.022971 13 1 0 0.387163 -0.182230 -1.824091 14 1 0 2.720886 -0.779366 -2.325725 15 1 0 4.392728 -0.929467 -0.500528 16 1 0 3.698894 -0.473313 1.836925 17 1 0 1.362983 0.133811 2.335158 18 1 0 -2.067526 1.840389 -0.325770 19 1 0 -1.387352 2.429987 1.164738 20 35 0 -2.014282 -0.886003 -0.056489 21 1 0 -0.817475 0.349046 1.715342 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4465793 0.5871701 0.5032567 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8514703697 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999995 -0.003146 0.000250 -0.000765 Ang= -0.37 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) = -2923.82674922 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0015 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 0.000032758 -0.000007427 0.000009585 2 6 0.000020470 0.000017057 0.000020062 3 6 -0.000013010 0.000003701 -0.000005603 4 6 -0.000034166 -0.000008872 -0.000022060 5 1 -0.000007593 0.000000748 0.000000856 6 1 0.000004617 -0.000003625 -0.000002686 7 1 -0.000002451 0.000015474 -0.000015660 8 6 0.000004478 -0.000002373 -0.000010961 9 6 -0.000008432 -0.000000085 0.000007191 10 6 0.000006149 -0.000001475 0.000000236 11 6 0.000001779 0.000002462 0.000001631 12 6 0.000001552 0.000001180 0.000001300 13 1 0.000004735 0.000002383 0.000000623 14 1 -0.000000566 0.000000266 0.000001804 15 1 -0.000001725 -0.000000379 -0.000000309 16 1 -0.000000172 -0.000000472 0.000001134 17 1 0.000002414 -0.000003867 0.000000865 18 1 -0.000008327 0.000001655 0.000008805 19 1 -0.000022562 0.000000114 -0.000005152 20 35 0.000011059 -0.000007693 0.000000411 21 1 0.000008994 -0.000008768 0.000007928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034166 RMS 0.000010034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093375 RMS 0.000017519 Search for a saddle point. Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00423 0.00239 0.00370 0.01741 0.02128 Eigenvalues --- 0.02173 0.02188 0.02198 0.02215 0.02217 Eigenvalues --- 0.02224 0.02238 0.03400 0.04738 0.04772 Eigenvalues --- 0.05326 0.05639 0.05713 0.09154 0.11377 Eigenvalues --- 0.12607 0.13476 0.15979 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16003 0.16014 0.16025 Eigenvalues --- 0.19276 0.22000 0.22011 0.22452 0.23531 Eigenvalues --- 0.24934 0.25968 0.28986 0.29947 0.32354 Eigenvalues --- 0.34417 0.34528 0.34639 0.34878 0.34923 Eigenvalues --- 0.35354 0.35435 0.35563 0.35571 0.35585 Eigenvalues --- 0.35634 0.42444 0.42517 0.46307 0.46569 Eigenvalues --- 0.47188 0.47478 Eigenvectors required to have negative eigenvalues: D21 D15 D18 D22 D23 1 -0.34686 -0.33969 -0.33566 -0.32906 -0.32453 D16 D19 D17 D20 D3 1 -0.32189 -0.31787 -0.31736 -0.31333 0.08592 RFO step: Lambda0=6.419419120D-09 Lambda=-1.35230855D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052060 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84214 -0.00001 0.00000 -0.00002 -0.00002 2.84212 R2 2.63802 0.00000 0.00000 0.00001 0.00001 2.63803 R3 2.64130 0.00000 0.00000 0.00000 0.00000 2.64130 R4 2.94054 -0.00009 0.00000 -0.00029 -0.00029 2.94025 R5 3.83161 -0.00001 0.00000 -0.00011 -0.00011 3.83149 R6 2.05086 0.00000 0.00000 0.00001 0.00001 2.05087 R7 2.89200 -0.00001 0.00000 -0.00003 -0.00003 2.89197 R8 2.05855 0.00001 0.00000 0.00002 0.00002 2.05857 R9 2.06705 -0.00000 0.00000 -0.00000 -0.00000 2.06704 R10 2.06453 -0.00001 0.00000 -0.00001 -0.00001 2.06452 R11 2.06248 0.00000 0.00000 0.00001 0.00001 2.06249 R12 2.06065 0.00002 0.00000 0.00005 0.00005 2.06070 R13 2.63082 -0.00001 0.00000 -0.00002 -0.00002 2.63081 R14 2.04976 0.00000 0.00000 0.00001 0.00001 2.04977 R15 2.62436 0.00000 0.00000 0.00001 0.00001 2.62437 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63277 0.00000 0.00000 0.00000 0.00000 2.63278 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62239 R20 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R21 2.04647 0.00000 0.00000 0.00001 0.00001 2.04647 A1 2.06863 0.00001 0.00000 0.00001 0.00001 2.06863 A2 2.14607 -0.00001 0.00000 -0.00001 -0.00001 2.14606 A3 2.06817 0.00000 0.00000 0.00001 0.00001 2.06818 A4 2.05976 -0.00008 0.00000 -0.00030 -0.00030 2.05946 A5 1.91459 0.00004 0.00000 0.00016 0.00016 1.91475 A6 1.89176 0.00003 0.00000 0.00009 0.00009 1.89185 A7 1.91248 0.00001 0.00000 0.00004 0.00004 1.91252 A8 1.90507 0.00002 0.00000 -0.00003 -0.00003 1.90504 A9 1.75547 -0.00000 0.00000 0.00010 0.00010 1.75556 A10 2.03998 -0.00009 0.00000 -0.00031 -0.00031 2.03966 A11 1.90656 0.00002 0.00000 0.00007 0.00007 1.90663 A12 1.86072 0.00001 0.00000 -0.00012 -0.00012 1.86061 A13 1.90448 0.00003 0.00000 0.00019 0.00019 1.90467 A14 1.89570 0.00004 0.00000 0.00017 0.00017 1.89587 A15 1.84650 -0.00001 0.00000 0.00002 0.00002 1.84652 A16 1.90572 -0.00001 0.00000 -0.00004 -0.00004 1.90568 A17 1.95604 0.00001 0.00000 0.00002 0.00002 1.95606 A18 1.95791 -0.00000 0.00000 0.00002 0.00002 1.95793 A19 1.88289 0.00000 0.00000 -0.00001 -0.00001 1.88288 A20 1.87895 0.00001 0.00000 0.00002 0.00002 1.87897 A21 1.87930 -0.00000 0.00000 -0.00001 -0.00001 1.87929 A22 2.11103 -0.00000 0.00000 -0.00000 -0.00000 2.11103 A23 2.08617 0.00000 0.00000 0.00001 0.00001 2.08617 A24 2.08599 -0.00000 0.00000 -0.00001 -0.00001 2.08598 A25 2.09425 -0.00000 0.00000 -0.00000 -0.00000 2.09425 A26 2.09018 -0.00000 0.00000 -0.00001 -0.00001 2.09018 A27 2.09871 0.00000 0.00000 0.00001 0.00001 2.09872 A28 2.08644 0.00000 0.00000 0.00000 0.00000 2.08644 A29 2.09896 -0.00000 0.00000 -0.00001 -0.00001 2.09896 A30 2.09774 -0.00000 0.00000 0.00000 0.00000 2.09774 A31 2.10048 -0.00000 0.00000 -0.00000 -0.00000 2.10048 A32 2.09424 0.00000 0.00000 0.00001 0.00001 2.09425 A33 2.08845 -0.00000 0.00000 -0.00001 -0.00001 2.08844 A34 2.10592 -0.00000 0.00000 -0.00001 -0.00001 2.10591 A35 2.08776 0.00000 0.00000 0.00001 0.00001 2.08777 A36 2.08919 -0.00000 0.00000 -0.00001 -0.00001 2.08919 D1 1.87484 0.00000 0.00000 -0.00036 -0.00036 1.87448 D2 -2.20200 -0.00001 0.00000 -0.00041 -0.00041 -2.20241 D3 -0.30066 0.00001 0.00000 -0.00017 -0.00017 -0.30083 D4 -1.23939 0.00000 0.00000 -0.00040 -0.00040 -1.23978 D5 0.96696 -0.00001 0.00000 -0.00044 -0.00044 0.96652 D6 2.86830 0.00002 0.00000 -0.00021 -0.00021 2.86809 D7 -3.10050 -0.00000 0.00000 -0.00004 -0.00004 -3.10054 D8 0.04321 -0.00000 0.00000 -0.00003 -0.00003 0.04318 D9 0.01497 -0.00000 0.00000 -0.00001 -0.00001 0.01496 D10 -3.12451 -0.00000 0.00000 0.00000 0.00000 -3.12450 D11 3.10354 -0.00000 0.00000 -0.00002 -0.00002 3.10353 D12 -0.06546 0.00000 0.00000 0.00003 0.00003 -0.06543 D13 -0.01069 0.00000 0.00000 -0.00005 -0.00005 -0.01074 D14 3.10349 0.00000 0.00000 -0.00001 -0.00001 3.10349 D15 0.03974 0.00000 0.00000 0.00036 0.00036 0.04010 D16 2.21198 -0.00000 0.00000 0.00044 0.00044 2.21242 D17 -2.08343 0.00000 0.00000 0.00044 0.00044 -2.08299 D18 -2.16762 0.00001 0.00000 0.00035 0.00035 -2.16728 D19 0.00461 0.00000 0.00000 0.00043 0.00043 0.00504 D20 1.99238 0.00001 0.00000 0.00043 0.00043 1.99281 D21 2.20865 -0.00000 0.00000 0.00023 0.00023 2.20888 D22 -1.90229 -0.00001 0.00000 0.00030 0.00030 -1.90199 D23 0.08548 -0.00000 0.00000 0.00030 0.00030 0.08578 D24 -3.06311 0.00000 0.00000 -0.00058 -0.00058 -3.06370 D25 -0.97797 0.00000 0.00000 -0.00061 -0.00061 -0.97858 D26 1.13868 0.00000 0.00000 -0.00060 -0.00060 1.13808 D27 1.04678 0.00001 0.00000 -0.00060 -0.00060 1.04618 D28 3.13192 0.00001 0.00000 -0.00063 -0.00063 3.13129 D29 -1.03461 0.00001 0.00000 -0.00062 -0.00062 -1.03523 D30 -0.95833 -0.00001 0.00000 -0.00082 -0.00082 -0.95915 D31 1.12681 -0.00002 0.00000 -0.00085 -0.00085 1.12596 D32 -3.03972 -0.00002 0.00000 -0.00084 -0.00084 -3.04055 D33 -0.00848 0.00000 0.00000 0.00008 0.00008 -0.00840 D34 -3.14031 0.00000 0.00000 0.00003 0.00003 -3.14029 D35 3.13100 0.00000 0.00000 0.00007 0.00007 3.13106 D36 -0.00083 0.00000 0.00000 0.00001 0.00001 -0.00082 D37 -0.00254 -0.00000 0.00000 -0.00009 -0.00009 -0.00263 D38 -3.13361 -0.00000 0.00000 -0.00001 -0.00001 -3.13362 D39 3.12924 0.00000 0.00000 -0.00003 -0.00003 3.12921 D40 -0.00183 0.00000 0.00000 0.00005 0.00005 -0.00178 D41 0.00677 -0.00000 0.00000 0.00002 0.00002 0.00679 D42 -3.12802 -0.00000 0.00000 0.00005 0.00005 -3.12797 D43 3.13784 -0.00000 0.00000 -0.00005 -0.00005 3.13779 D44 0.00306 -0.00000 0.00000 -0.00003 -0.00003 0.00303 D45 -0.00005 0.00000 0.00000 0.00005 0.00005 -0.00001 D46 -3.11421 -0.00000 0.00000 -0.00000 -0.00000 -3.11421 D47 3.13476 0.00000 0.00000 0.00002 0.00002 3.13478 D48 0.02060 -0.00000 0.00000 -0.00003 -0.00003 0.02057 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001981 0.001800 NO RMS Displacement 0.000521 0.001200 YES Predicted change in Energy=-6.440570D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000883 -0.000083 -0.000134 2 6 0 -0.000797 0.001998 1.503850 3 6 0 1.372928 -0.015558 2.234220 4 6 0 2.624483 0.021048 1.354283 5 1 0 3.510513 -0.076083 1.985995 6 1 0 2.639492 -0.793845 0.628383 7 1 0 2.712636 0.957543 0.802609 8 6 0 -0.383485 -1.166353 -0.665119 9 6 0 -0.355560 -1.240075 -2.055047 10 6 0 0.047687 -0.139995 -2.800609 11 6 0 0.419199 1.033447 -2.147895 12 6 0 0.395174 1.102696 -0.762121 13 1 0 0.661575 2.027938 -0.266408 14 1 0 0.722916 1.900239 -2.722893 15 1 0 0.064016 -0.190121 -3.882744 16 1 0 -0.657862 -2.154628 -2.551281 17 1 0 -0.709109 -2.026938 -0.090732 18 1 0 1.412119 0.808921 2.945117 19 1 0 1.395443 -0.928811 2.835825 20 35 0 -1.112916 1.554252 2.185476 21 1 0 -0.597489 -0.836852 1.847522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503986 0.000000 3 C 2.622963 1.555914 0.000000 4 C 2.954224 2.629606 1.530366 0.000000 5 H 4.034897 3.545118 2.152801 1.092494 0.000000 6 H 2.827840 2.893257 2.188294 1.091424 1.765494 7 H 2.987412 2.961000 2.188893 1.090475 1.762212 8 C 1.395985 2.493175 3.579871 3.812581 4.835320 9 C 2.426117 3.786074 4.783819 4.700492 5.712392 10 C 2.804388 4.307074 5.207807 4.891721 5.908200 11 C 2.420233 3.817790 4.605751 4.260689 5.279803 12 C 1.397715 2.550089 3.344332 3.258673 4.318217 13 H 2.150029 2.770737 3.306817 3.241490 4.197222 14 H 3.398312 4.689610 5.354042 4.875518 5.818090 15 H 3.887799 5.390409 6.257873 5.833270 6.806867 16 H 3.403239 4.639705 5.621454 5.546241 6.502505 17 H 2.148938 2.676001 3.712941 4.170750 5.091547 18 H 3.365349 2.173639 1.089347 2.149726 2.471114 19 H 3.294682 2.142440 1.093831 2.146565 2.433697 20 Br 2.903355 2.027539 2.940425 4.124288 4.906514 21 H 2.114226 1.085274 2.169470 3.370516 4.180147 6 7 8 9 10 6 H 0.000000 7 H 1.761552 0.000000 8 C 3.309124 4.031268 0.000000 9 C 4.046018 4.733873 1.392163 0.000000 10 C 4.347754 4.614079 2.408244 1.388757 0.000000 11 C 3.997051 3.737792 2.771650 2.403700 1.393206 12 C 3.250744 2.800014 2.400896 2.779179 2.412564 13 H 3.560235 2.548607 3.384467 3.861826 3.391012 14 H 4.707697 4.156540 3.855197 3.386842 2.150471 15 H 5.229515 5.503168 3.392108 2.149167 1.083418 16 H 4.778550 5.682820 2.146993 1.083532 2.149119 17 H 3.640162 4.627475 1.084693 2.145387 3.387732 18 H 3.072875 2.510732 4.489956 5.685483 5.981261 19 H 2.537454 3.070390 3.934160 5.204184 5.848766 20 Br 4.692405 4.111354 4.007449 5.134578 5.392450 21 H 3.459219 3.907508 2.543173 3.930797 4.744152 11 12 13 14 15 11 C 0.000000 12 C 1.387711 0.000000 13 H 2.141903 1.082946 0.000000 14 H 1.083603 2.141989 2.460567 0.000000 15 H 2.152435 3.394014 4.284244 2.479719 0.000000 16 H 3.389189 3.862660 4.945242 4.286951 2.480563 17 H 3.856287 3.385973 4.283883 4.939806 4.283803 18 H 5.193753 3.855398 3.516136 5.813116 7.031014 19 H 5.444352 4.251209 4.347963 6.273370 6.888943 20 Br 4.625659 3.341641 3.063484 5.251864 6.422717 21 H 4.527143 3.399626 3.776369 5.488518 5.804463 16 17 18 19 20 16 H 0.000000 17 H 2.464393 0.000000 18 H 6.578589 4.664557 0.000000 19 H 5.894031 3.768257 1.741246 0.000000 20 Br 6.033219 4.262523 2.740141 3.588930 0.000000 21 H 4.592346 2.277189 2.819895 2.226427 2.469262 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713174 0.046939 0.288712 2 6 0 -0.684102 0.473861 0.645547 3 6 0 -1.137059 1.905426 0.237724 4 6 0 -0.132345 2.751077 -0.548054 5 1 0 -0.544917 3.751459 -0.698270 6 1 0 0.817087 2.855950 -0.020052 7 1 0 0.080312 2.329936 -1.531189 8 6 0 1.660245 -0.054782 1.309242 9 6 0 2.980081 -0.398256 1.029642 10 6 0 3.368305 -0.655076 -0.278782 11 6 0 2.428454 -0.569295 -1.303644 12 6 0 1.114597 -0.221910 -1.022847 13 1 0 0.386892 -0.183172 -1.823920 14 1 0 2.720545 -0.780533 -2.325533 15 1 0 4.392568 -0.929945 -0.500426 16 1 0 3.698956 -0.472868 1.836918 17 1 0 1.363145 0.134597 2.335120 18 1 0 -2.067115 1.840819 -0.325746 19 1 0 -1.386194 2.430347 1.164469 20 35 0 -2.014624 -0.885542 -0.056342 21 1 0 -0.817530 0.349459 1.715379 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470665 0.5871364 0.5032913 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8765248736 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000138 -0.000003 0.000102 Ang= 0.02 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) = -2923.82674929 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0015 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 -0.000008762 -0.000002025 -0.000002870 2 6 -0.000011918 0.000008185 0.000003052 3 6 0.000006466 -0.000002830 -0.000002055 4 6 0.000001896 0.000001205 0.000007497 5 1 0.000003221 0.000000489 -0.000000685 6 1 -0.000000358 0.000001753 0.000001620 7 1 -0.000000937 -0.000000520 0.000001600 8 6 0.000001398 0.000001818 -0.000002250 9 6 0.000001142 -0.000000736 0.000000905 10 6 -0.000000510 0.000000689 -0.000000662 11 6 0.000000280 -0.000000653 -0.000000536 12 6 -0.000002349 -0.000001103 0.000000196 13 1 0.000000931 -0.000000175 -0.000000452 14 1 -0.000000095 -0.000000199 0.000000057 15 1 -0.000000326 -0.000000322 -0.000000074 16 1 0.000000009 -0.000000067 -0.000000099 17 1 0.000001539 -0.000000637 0.000000603 18 1 0.000003503 -0.000000554 0.000000427 19 1 0.000005084 -0.000000030 -0.000000389 20 35 0.000002797 -0.000004402 -0.000004871 21 1 -0.000003009 0.000000112 -0.000001015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011918 RMS 0.000003006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020377 RMS 0.000003150 Search for a saddle point. Step number 13 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00477 -0.00096 0.00345 0.01750 0.02138 Eigenvalues --- 0.02173 0.02190 0.02198 0.02210 0.02217 Eigenvalues --- 0.02225 0.02245 0.03369 0.04418 0.04761 Eigenvalues --- 0.05327 0.05636 0.05665 0.09229 0.11382 Eigenvalues --- 0.12594 0.13215 0.15968 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16013 0.16015 0.16025 Eigenvalues --- 0.19276 0.22000 0.22010 0.22408 0.23531 Eigenvalues --- 0.24944 0.25851 0.29245 0.30770 0.32439 Eigenvalues --- 0.34418 0.34531 0.34641 0.34877 0.34999 Eigenvalues --- 0.35354 0.35435 0.35563 0.35571 0.35585 Eigenvalues --- 0.35636 0.42444 0.42511 0.46253 0.46563 Eigenvalues --- 0.47184 0.47449 Eigenvectors required to have negative eigenvalues: D15 D18 D21 D17 D1 1 -0.28958 -0.27665 -0.25995 -0.25939 0.25748 D16 D20 D2 D19 D3 1 -0.25667 -0.24645 0.24620 -0.24374 0.23669 RFO step: Lambda0=4.697157052D-09 Lambda=-9.60505621D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.17404724 RMS(Int)= 0.01131545 Iteration 2 RMS(Cart)= 0.01512360 RMS(Int)= 0.00012642 Iteration 3 RMS(Cart)= 0.00013078 RMS(Int)= 0.00006114 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84212 0.00001 0.00000 -0.01246 -0.01246 2.82966 R2 2.63803 -0.00000 0.00000 -0.00090 -0.00088 2.63715 R3 2.64130 -0.00000 0.00000 0.00537 0.00540 2.64670 R4 2.94025 0.00002 0.00000 -0.02918 -0.02918 2.91107 R5 3.83149 -0.00001 0.00000 0.04663 0.04663 3.87812 R6 2.05087 0.00000 0.00000 -0.00157 -0.00157 2.04930 R7 2.89197 -0.00000 0.00000 0.00055 0.00055 2.89253 R8 2.05857 -0.00000 0.00000 -0.00011 -0.00011 2.05846 R9 2.06704 0.00000 0.00000 0.00176 0.00176 2.06880 R10 2.06452 0.00000 0.00000 -0.00128 -0.00128 2.06323 R11 2.06249 -0.00000 0.00000 0.00027 0.00027 2.06276 R12 2.06070 -0.00000 0.00000 0.00124 0.00124 2.06194 R13 2.63081 -0.00000 0.00000 0.00185 0.00184 2.63265 R14 2.04977 0.00000 0.00000 -0.00031 -0.00031 2.04946 R15 2.62437 -0.00000 0.00000 -0.00236 -0.00239 2.62198 R16 2.04758 -0.00000 0.00000 -0.00012 -0.00012 2.04746 R17 2.63278 -0.00000 0.00000 0.00313 0.00311 2.63589 R18 2.04736 0.00000 0.00000 -0.00006 -0.00006 2.04730 R19 2.62239 0.00000 0.00000 -0.00392 -0.00390 2.61849 R20 2.04771 -0.00000 0.00000 0.00004 0.00004 2.04776 R21 2.04647 -0.00000 0.00000 -0.00078 -0.00078 2.04569 A1 2.06863 0.00000 0.00000 0.00397 0.00371 2.07234 A2 2.14606 0.00000 0.00000 -0.00214 -0.00240 2.14366 A3 2.06818 -0.00000 0.00000 -0.00091 -0.00106 2.06711 A4 2.05946 0.00001 0.00000 0.01689 0.01676 2.07623 A5 1.91475 -0.00001 0.00000 -0.01531 -0.01524 1.89951 A6 1.89185 -0.00001 0.00000 0.01275 0.01256 1.90441 A7 1.91252 0.00000 0.00000 -0.00193 -0.00186 1.91065 A8 1.90504 -0.00000 0.00000 0.00020 -0.00008 1.90496 A9 1.75556 0.00000 0.00000 -0.01784 -0.01781 1.73776 A10 2.03966 0.00001 0.00000 -0.00166 -0.00168 2.03798 A11 1.90663 -0.00000 0.00000 0.00288 0.00285 1.90949 A12 1.86061 -0.00000 0.00000 -0.00814 -0.00814 1.85246 A13 1.90467 -0.00001 0.00000 0.00989 0.00988 1.91454 A14 1.89587 -0.00001 0.00000 0.00156 0.00154 1.89741 A15 1.84652 0.00000 0.00000 -0.00552 -0.00553 1.84099 A16 1.90568 0.00000 0.00000 -0.00575 -0.00575 1.89993 A17 1.95606 -0.00000 0.00000 0.00008 0.00007 1.95614 A18 1.95793 -0.00000 0.00000 0.00429 0.00428 1.96222 A19 1.88288 -0.00000 0.00000 0.00183 0.00182 1.88470 A20 1.87897 -0.00000 0.00000 -0.00357 -0.00357 1.87540 A21 1.87929 0.00000 0.00000 0.00300 0.00299 1.88228 A22 2.11103 0.00000 0.00000 0.00054 0.00056 2.11159 A23 2.08617 -0.00000 0.00000 -0.00040 -0.00042 2.08575 A24 2.08598 -0.00000 0.00000 -0.00013 -0.00014 2.08584 A25 2.09425 0.00000 0.00000 -0.00066 -0.00069 2.09355 A26 2.09018 0.00000 0.00000 -0.00075 -0.00074 2.08944 A27 2.09872 -0.00000 0.00000 0.00138 0.00139 2.10011 A28 2.08644 -0.00000 0.00000 0.00095 0.00091 2.08735 A29 2.09896 0.00000 0.00000 0.00095 0.00096 2.09992 A30 2.09774 0.00000 0.00000 -0.00193 -0.00191 2.09583 A31 2.10048 0.00000 0.00000 -0.00005 -0.00004 2.10044 A32 2.09425 -0.00000 0.00000 -0.00150 -0.00151 2.09274 A33 2.08844 -0.00000 0.00000 0.00155 0.00155 2.08998 A34 2.10591 0.00000 0.00000 -0.00011 -0.00009 2.10582 A35 2.08777 0.00000 0.00000 -0.00023 -0.00031 2.08746 A36 2.08919 -0.00000 0.00000 -0.00008 -0.00016 2.08902 D1 1.87448 -0.00000 0.00000 0.18169 0.18181 2.05629 D2 -2.20241 0.00000 0.00000 0.17896 0.17896 -2.02344 D3 -0.30083 -0.00000 0.00000 0.15722 0.15712 -0.14371 D4 -1.23978 -0.00000 0.00000 0.14141 0.14151 -1.09827 D5 0.96652 0.00000 0.00000 0.13868 0.13866 1.10518 D6 2.86809 -0.00000 0.00000 0.11694 0.11682 2.98491 D7 -3.10054 -0.00000 0.00000 -0.01779 -0.01785 -3.11838 D8 0.04318 -0.00000 0.00000 -0.02252 -0.02257 0.02061 D9 0.01496 -0.00000 0.00000 0.02064 0.02064 0.03560 D10 -3.12450 -0.00000 0.00000 0.01591 0.01592 -3.10859 D11 3.10353 -0.00000 0.00000 0.02774 0.02766 3.13119 D12 -0.06543 0.00000 0.00000 0.00969 0.00963 -0.05580 D13 -0.01074 0.00000 0.00000 -0.01261 -0.01259 -0.02333 D14 3.10349 0.00000 0.00000 -0.03065 -0.03062 3.07287 D15 0.04010 0.00000 0.00000 0.13700 0.13699 0.17709 D16 2.21242 0.00000 0.00000 0.15163 0.15161 2.36404 D17 -2.08299 0.00000 0.00000 0.14240 0.14238 -1.94061 D18 -2.16728 0.00000 0.00000 0.14622 0.14623 -2.02105 D19 0.00504 0.00000 0.00000 0.16085 0.16085 0.16589 D20 1.99281 0.00000 0.00000 0.15163 0.15162 2.14443 D21 2.20888 0.00000 0.00000 0.16794 0.16795 2.37683 D22 -1.90199 0.00000 0.00000 0.18257 0.18258 -1.71941 D23 0.08578 0.00000 0.00000 0.17335 0.17335 0.25913 D24 -3.06370 -0.00000 0.00000 0.14979 0.14980 -2.91390 D25 -0.97858 0.00000 0.00000 0.14832 0.14832 -0.83026 D26 1.13808 -0.00000 0.00000 0.15537 0.15538 1.29347 D27 1.04618 -0.00000 0.00000 0.13872 0.13871 1.18489 D28 3.13129 -0.00000 0.00000 0.13724 0.13724 -3.01466 D29 -1.03523 -0.00000 0.00000 0.14430 0.14430 -0.89093 D30 -0.95915 0.00000 0.00000 0.13916 0.13915 -0.82000 D31 1.12596 0.00000 0.00000 0.13768 0.13767 1.26364 D32 -3.04055 0.00000 0.00000 0.14473 0.14473 -2.89582 D33 -0.00840 0.00000 0.00000 -0.01433 -0.01434 -0.02274 D34 -3.14029 0.00000 0.00000 -0.01032 -0.01033 3.13257 D35 3.13106 0.00000 0.00000 -0.00960 -0.00962 3.12144 D36 -0.00082 0.00000 0.00000 -0.00559 -0.00561 -0.00643 D37 -0.00263 0.00000 0.00000 -0.00040 -0.00040 -0.00302 D38 -3.13362 0.00000 0.00000 0.00309 0.00310 -3.13052 D39 3.12921 0.00000 0.00000 -0.00443 -0.00445 3.12476 D40 -0.00178 -0.00000 0.00000 -0.00095 -0.00095 -0.00273 D41 0.00679 -0.00000 0.00000 0.00833 0.00834 0.01513 D42 -3.12797 -0.00000 0.00000 0.00863 0.00863 -3.11934 D43 3.13779 -0.00000 0.00000 0.00486 0.00487 -3.14053 D44 0.00303 -0.00000 0.00000 0.00517 0.00516 0.00819 D45 -0.00001 0.00000 0.00000 -0.00171 -0.00172 -0.00172 D46 -3.11421 -0.00000 0.00000 0.01635 0.01633 -3.09788 D47 3.13478 0.00000 0.00000 -0.00202 -0.00202 3.13276 D48 0.02057 -0.00000 0.00000 0.01604 0.01603 0.03660 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.778510 0.001800 NO RMS Displacement 0.175061 0.001200 NO Predicted change in Energy=-2.701453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036274 -0.073499 -0.008771 2 6 0 0.035930 -0.072083 1.488621 3 6 0 1.383184 -0.037099 2.234772 4 6 0 2.631378 0.234690 1.391527 5 1 0 3.516804 0.003764 1.987141 6 1 0 2.660566 -0.381876 0.491241 7 1 0 2.706888 1.278940 1.084260 8 6 0 -0.506874 -1.170555 -0.678799 9 6 0 -0.506058 -1.233298 -2.070521 10 6 0 0.016056 -0.182497 -2.811027 11 6 0 0.534156 0.933156 -2.153375 12 6 0 0.545307 0.987069 -0.768824 13 1 0 0.912381 1.874767 -0.269700 14 1 0 0.924272 1.765610 -2.727024 15 1 0 0.010367 -0.220562 -3.893730 16 1 0 -0.925693 -2.098718 -2.569377 17 1 0 -0.933828 -1.987556 -0.107464 18 1 0 1.326845 0.683245 3.049929 19 1 0 1.490196 -1.014764 2.715633 20 35 0 -1.152169 1.465246 2.149393 21 1 0 -0.545900 -0.915240 1.844394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497392 0.000000 3 C 2.617055 1.540474 0.000000 4 C 2.964857 2.615318 1.530660 0.000000 5 H 4.012944 3.517209 2.148330 1.091816 0.000000 6 H 2.689242 2.824793 2.188716 1.091568 1.766232 7 H 3.186845 3.020395 2.192676 1.091133 1.759895 8 C 1.395521 2.489776 3.653210 4.013675 4.967519 9 C 2.426947 3.782812 4.851359 4.897374 5.846226 10 C 2.804448 4.301112 5.229749 4.967435 5.942419 11 C 2.420861 3.810888 4.573629 4.177622 5.186890 12 C 1.400571 2.545059 3.282156 3.095946 4.170375 13 H 2.152066 2.765878 3.185791 2.899047 3.921352 14 H 3.399965 4.683794 5.299036 4.713850 5.661155 15 H 3.887829 5.384460 6.283059 5.917000 6.850552 16 H 3.403468 4.636735 5.714983 5.812598 6.702094 17 H 2.148128 2.675249 3.828695 4.460499 5.306680 18 H 3.404978 2.162097 1.089288 2.157152 2.527278 19 H 3.228351 2.123464 1.094764 2.148649 2.382277 20 Br 2.904789 2.052213 2.948279 4.050168 4.895055 21 H 2.116997 1.084442 2.155201 3.409182 4.167794 6 7 8 9 10 6 H 0.000000 7 H 1.764122 0.000000 8 C 3.467519 4.408703 0.000000 9 C 4.161137 5.156258 1.393137 0.000000 10 C 4.235347 4.954758 2.407512 1.387492 0.000000 11 C 3.639358 3.914411 2.771952 2.404668 1.394853 12 C 2.817108 2.862087 2.402193 2.780254 2.412174 13 H 2.954255 2.325612 3.384618 3.861994 3.390292 14 H 4.240713 4.235617 3.855447 3.386781 2.151054 15 H 5.126164 5.856630 3.392022 2.148586 1.083387 16 H 5.017587 6.160623 2.147366 1.083468 2.148765 17 H 3.982001 5.034383 1.084529 2.146040 3.386705 18 H 3.075740 2.474515 4.550001 5.766427 6.067823 19 H 2.591956 3.066398 3.941412 5.190382 5.780115 20 Br 4.549536 4.007685 3.919505 5.050472 5.355891 21 H 3.520927 3.996605 2.536378 3.928017 4.746120 11 12 13 14 15 11 C 0.000000 12 C 1.385645 0.000000 13 H 2.139607 1.082532 0.000000 14 H 1.083626 2.141095 2.459776 0.000000 15 H 2.152732 3.392576 4.282246 2.478166 0.000000 16 H 3.390645 3.863666 4.945262 4.287220 2.481449 17 H 3.856331 3.387275 4.283965 4.939726 4.283641 18 H 5.269268 3.909729 3.551259 5.891244 7.124913 19 H 5.330633 4.128147 4.194696 6.137855 6.819409 20 Br 4.651948 3.409702 3.206569 5.308603 6.380656 21 H 4.534892 3.411513 3.792112 5.499657 5.806728 16 17 18 19 20 16 H 0.000000 17 H 2.464434 0.000000 18 H 6.662570 4.713062 0.000000 19 H 5.911244 3.846050 1.738295 0.000000 20 Br 5.917762 4.130729 2.751000 3.667857 0.000000 21 H 4.585438 2.260554 2.741466 2.216901 2.475338 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.721997 0.066020 0.318483 2 6 0 -0.680206 0.399521 0.724425 3 6 0 -1.194795 1.836689 0.517525 4 6 0 -0.311816 2.772378 -0.311784 5 1 0 -0.667124 3.796996 -0.185386 6 1 0 0.732810 2.736654 0.002861 7 1 0 -0.347996 2.542627 -1.377841 8 6 0 1.622228 -0.354299 1.298482 9 6 0 2.945242 -0.650098 0.977597 10 6 0 3.377185 -0.554186 -0.337454 11 6 0 2.478951 -0.164544 -1.330917 12 6 0 1.167213 0.142979 -1.007209 13 1 0 0.468580 0.404759 -1.791594 14 1 0 2.805579 -0.107971 -2.362594 15 1 0 4.402075 -0.792702 -0.595209 16 1 0 3.628871 -0.966661 1.756277 17 1 0 1.287478 -0.449791 2.325627 18 1 0 -2.196930 1.804512 0.091804 19 1 0 -1.316029 2.263533 1.518332 20 35 0 -1.963603 -0.923243 -0.178217 21 1 0 -0.827213 0.114791 1.760442 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4273436 0.5928179 0.5079966 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.0960961178 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.08D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.996942 -0.076956 0.002195 -0.013392 Ang= -8.96 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) = -2923.82618651 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0015 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 -0.002433605 0.000821570 -0.001623978 2 6 -0.005686040 0.003325083 0.001617660 3 6 0.002956828 -0.001180893 -0.000223339 4 6 0.001833264 -0.000067673 0.002096874 5 1 0.000822486 0.000568756 -0.000092983 6 1 0.000655365 0.000025273 0.001303632 7 1 -0.000317222 -0.000344016 -0.000028190 8 6 0.001511744 -0.000851971 -0.000720292 9 6 -0.000573641 -0.000185852 0.000843201 10 6 0.000488248 0.000794085 -0.000107794 11 6 -0.000002007 -0.000646617 -0.000950310 12 6 -0.002047397 0.000107481 0.000788708 13 1 0.000379715 -0.000410404 -0.000365418 14 1 -0.000022442 0.000029664 0.000100395 15 1 -0.000001490 -0.000106716 -0.000030498 16 1 -0.000043163 0.000061846 -0.000092027 17 1 0.000266110 -0.000114284 0.000064848 18 1 0.000368880 -0.000279578 0.000191128 19 1 0.000776662 -0.000404153 -0.001014857 20 35 0.001599136 -0.000884009 -0.001277064 21 1 -0.000531432 -0.000257592 -0.000479695 ------------------------------------------------------------------- Cartesian Forces: Max 0.005686040 RMS 0.001236650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007829980 RMS 0.001426394 Search for a saddle point. Step number 14 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00670 0.00258 0.00369 0.01751 0.02139 Eigenvalues --- 0.02173 0.02190 0.02198 0.02213 0.02217 Eigenvalues --- 0.02225 0.02245 0.03380 0.04426 0.04762 Eigenvalues --- 0.05327 0.05636 0.05665 0.09230 0.11379 Eigenvalues --- 0.12594 0.13222 0.15969 0.15993 0.15999 Eigenvalues --- 0.15999 0.16000 0.16013 0.16015 0.16025 Eigenvalues --- 0.19275 0.21999 0.22009 0.22417 0.23525 Eigenvalues --- 0.24925 0.25865 0.29265 0.30983 0.32530 Eigenvalues --- 0.34418 0.34532 0.34645 0.34877 0.35021 Eigenvalues --- 0.35354 0.35435 0.35563 0.35571 0.35585 Eigenvalues --- 0.35637 0.42442 0.42510 0.46254 0.46563 Eigenvalues --- 0.47184 0.47450 Eigenvectors required to have negative eigenvalues: D15 D18 D21 D16 D17 1 -0.34711 -0.33863 -0.33207 -0.32261 -0.31773 D19 D20 D22 D23 D1 1 -0.31413 -0.30925 -0.30757 -0.30270 0.12514 RFO step: Lambda0=7.307760544D-04 Lambda=-1.57091175D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.12226976 RMS(Int)= 0.00589480 Iteration 2 RMS(Cart)= 0.00777140 RMS(Int)= 0.00004171 Iteration 3 RMS(Cart)= 0.00003728 RMS(Int)= 0.00002956 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82966 0.00210 0.00000 0.00980 0.00980 2.83946 R2 2.63715 0.00033 0.00000 0.00088 0.00089 2.63804 R3 2.64670 -0.00061 0.00000 -0.00433 -0.00431 2.64238 R4 2.91107 0.00725 0.00000 0.02611 0.02611 2.93718 R5 3.87812 -0.00200 0.00000 -0.03677 -0.03677 3.84135 R6 2.04930 0.00033 0.00000 0.00131 0.00131 2.05061 R7 2.89253 0.00066 0.00000 0.00049 0.00049 2.89302 R8 2.05846 -0.00006 0.00000 0.00010 0.00010 2.05856 R9 2.06880 -0.00001 0.00000 -0.00149 -0.00149 2.06732 R10 2.06323 0.00050 0.00000 0.00113 0.00113 2.06436 R11 2.06276 -0.00107 0.00000 -0.00079 -0.00079 2.06198 R12 2.06194 -0.00034 0.00000 -0.00092 -0.00092 2.06102 R13 2.63265 -0.00047 0.00000 -0.00169 -0.00169 2.63095 R14 2.04946 0.00002 0.00000 0.00018 0.00018 2.04965 R15 2.62198 0.00031 0.00000 0.00204 0.00203 2.62401 R16 2.04746 0.00001 0.00000 0.00009 0.00009 2.04755 R17 2.63589 -0.00064 0.00000 -0.00257 -0.00257 2.63332 R18 2.04730 0.00003 0.00000 0.00007 0.00007 2.04737 R19 2.61849 0.00071 0.00000 0.00318 0.00319 2.62168 R20 2.04776 -0.00004 0.00000 -0.00006 -0.00006 2.04769 R21 2.04569 -0.00038 0.00000 0.00038 0.00038 2.04607 A1 2.07234 -0.00098 0.00000 -0.00275 -0.00287 2.06948 A2 2.14366 0.00143 0.00000 0.00227 0.00215 2.14581 A3 2.06711 -0.00045 0.00000 0.00078 0.00070 2.06782 A4 2.07623 0.00528 0.00000 -0.00730 -0.00737 2.06886 A5 1.89951 -0.00221 0.00000 0.00882 0.00885 1.90836 A6 1.90441 -0.00235 0.00000 -0.01130 -0.01139 1.89302 A7 1.91065 -0.00092 0.00000 0.00069 0.00071 1.91137 A8 1.90496 -0.00165 0.00000 -0.00210 -0.00224 1.90272 A9 1.73776 0.00111 0.00000 0.01517 0.01521 1.75297 A10 2.03798 0.00783 0.00000 0.00833 0.00833 2.04631 A11 1.90949 -0.00256 0.00000 -0.00518 -0.00516 1.90433 A12 1.85246 -0.00170 0.00000 0.00520 0.00519 1.85765 A13 1.91454 -0.00275 0.00000 -0.00914 -0.00913 1.90541 A14 1.89741 -0.00265 0.00000 -0.00334 -0.00338 1.89403 A15 1.84099 0.00133 0.00000 0.00446 0.00445 1.84544 A16 1.89993 0.00093 0.00000 0.00438 0.00438 1.90431 A17 1.95614 0.00029 0.00000 0.00113 0.00112 1.95726 A18 1.96222 -0.00046 0.00000 -0.00345 -0.00345 1.95877 A19 1.88470 -0.00062 0.00000 -0.00246 -0.00246 1.88224 A20 1.87540 -0.00035 0.00000 0.00214 0.00214 1.87755 A21 1.88228 0.00017 0.00000 -0.00173 -0.00173 1.88054 A22 2.11159 0.00037 0.00000 -0.00030 -0.00030 2.11129 A23 2.08575 -0.00025 0.00000 0.00016 0.00015 2.08590 A24 2.08584 -0.00012 0.00000 0.00015 0.00015 2.08599 A25 2.09355 0.00002 0.00000 0.00050 0.00048 2.09404 A26 2.08944 0.00009 0.00000 0.00074 0.00075 2.09019 A27 2.10011 -0.00011 0.00000 -0.00119 -0.00118 2.09893 A28 2.08735 -0.00022 0.00000 -0.00065 -0.00066 2.08668 A29 2.09992 0.00001 0.00000 -0.00087 -0.00086 2.09906 A30 2.09583 0.00021 0.00000 0.00155 0.00156 2.09738 A31 2.10044 0.00010 0.00000 -0.00002 -0.00001 2.10043 A32 2.09274 0.00005 0.00000 0.00129 0.00129 2.09403 A33 2.08998 -0.00015 0.00000 -0.00128 -0.00128 2.08870 A34 2.10582 0.00019 0.00000 0.00015 0.00014 2.10596 A35 2.08746 0.00015 0.00000 0.00070 0.00065 2.08811 A36 2.08902 -0.00033 0.00000 -0.00024 -0.00029 2.08874 D1 2.05629 -0.00138 0.00000 -0.11405 -0.11400 1.94229 D2 -2.02344 -0.00037 0.00000 -0.11086 -0.11085 -2.13429 D3 -0.14371 -0.00123 0.00000 -0.09442 -0.09447 -0.23818 D4 -1.09827 -0.00125 0.00000 -0.08732 -0.08728 -1.18555 D5 1.10518 -0.00024 0.00000 -0.08414 -0.08413 1.02105 D6 2.98491 -0.00110 0.00000 -0.06770 -0.06776 2.91716 D7 -3.11838 -0.00010 0.00000 0.00900 0.00897 -3.10941 D8 0.02061 -0.00005 0.00000 0.01315 0.01312 0.03373 D9 0.03560 -0.00023 0.00000 -0.01655 -0.01655 0.01906 D10 -3.10859 -0.00019 0.00000 -0.01240 -0.01240 -3.12098 D11 3.13119 -0.00007 0.00000 -0.01782 -0.01786 3.11333 D12 -0.05580 0.00020 0.00000 -0.00228 -0.00231 -0.05811 D13 -0.02333 0.00005 0.00000 0.00880 0.00881 -0.01453 D14 3.07287 0.00033 0.00000 0.02434 0.02436 3.09722 D15 0.17709 0.00070 0.00000 -0.11602 -0.11602 0.06108 D16 2.36404 0.00089 0.00000 -0.12646 -0.12647 2.23757 D17 -1.94061 0.00037 0.00000 -0.12107 -0.12110 -2.06171 D18 -2.02105 0.00027 0.00000 -0.12306 -0.12304 -2.14409 D19 0.16589 0.00046 0.00000 -0.13350 -0.13349 0.03240 D20 2.14443 -0.00006 0.00000 -0.12811 -0.12812 2.01631 D21 2.37683 0.00022 0.00000 -0.14004 -0.14002 2.23682 D22 -1.71941 0.00042 0.00000 -0.15048 -0.15047 -1.86988 D23 0.25913 -0.00010 0.00000 -0.14509 -0.14510 0.11403 D24 -2.91390 -0.00066 0.00000 -0.09115 -0.09115 -3.00505 D25 -0.83026 -0.00065 0.00000 -0.09063 -0.09063 -0.92089 D26 1.29347 -0.00055 0.00000 -0.09458 -0.09458 1.19889 D27 1.18489 -0.00097 0.00000 -0.08271 -0.08270 1.10219 D28 -3.01466 -0.00096 0.00000 -0.08219 -0.08218 -3.09684 D29 -0.89093 -0.00086 0.00000 -0.08614 -0.08613 -0.97706 D30 -0.82000 0.00039 0.00000 -0.08125 -0.08126 -0.90126 D31 1.26364 0.00040 0.00000 -0.08073 -0.08074 1.18290 D32 -2.89582 0.00050 0.00000 -0.08468 -0.08469 -2.98051 D33 -0.02274 0.00025 0.00000 0.01302 0.01302 -0.00973 D34 3.13257 0.00011 0.00000 0.00803 0.00802 3.14059 D35 3.12144 0.00020 0.00000 0.00888 0.00887 3.13031 D36 -0.00643 0.00007 0.00000 0.00388 0.00387 -0.00255 D37 -0.00302 -0.00008 0.00000 -0.00142 -0.00142 -0.00445 D38 -3.13052 -0.00014 0.00000 -0.00423 -0.00422 -3.13474 D39 3.12476 0.00006 0.00000 0.00362 0.00361 3.12837 D40 -0.00273 0.00000 0.00000 0.00082 0.00081 -0.00192 D41 0.01513 -0.00011 0.00000 -0.00622 -0.00622 0.00891 D42 -3.11934 -0.00006 0.00000 -0.00624 -0.00624 -3.12558 D43 -3.14053 -0.00005 0.00000 -0.00345 -0.00344 3.13922 D44 0.00819 -0.00001 0.00000 -0.00346 -0.00346 0.00473 D45 -0.00172 0.00012 0.00000 0.00245 0.00245 0.00072 D46 -3.09788 -0.00016 0.00000 -0.01313 -0.01313 -3.11102 D47 3.13276 0.00008 0.00000 0.00247 0.00247 3.13523 D48 0.03660 -0.00021 0.00000 -0.01310 -0.01311 0.02349 Item Value Threshold Converged? Maximum Force 0.007830 0.000450 NO RMS Force 0.001426 0.000300 NO Maximum Displacement 0.563959 0.001800 NO RMS Displacement 0.123030 0.001200 NO Predicted change in Energy=-5.287761D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009913 -0.023741 -0.006929 2 6 0 0.011585 -0.024474 1.495646 3 6 0 1.377813 -0.012285 2.236653 4 6 0 2.640746 0.082834 1.376612 5 1 0 3.517800 -0.058837 2.012279 6 1 0 2.665949 -0.680310 0.597133 7 1 0 2.738242 1.055468 0.892890 8 6 0 -0.425354 -1.169811 -0.674659 9 6 0 -0.411716 -1.237448 -2.065188 10 6 0 0.028626 -0.150354 -2.808452 11 6 0 0.449627 1.005167 -2.153209 12 6 0 0.440007 1.068054 -0.767334 13 1 0 0.742391 1.981061 -0.270046 14 1 0 0.780525 1.862853 -2.726842 15 1 0 0.035224 -0.195598 -3.890910 16 1 0 -0.753142 -2.137102 -2.563246 17 1 0 -0.780707 -2.019474 -0.101761 18 1 0 1.380385 0.796266 2.966657 19 1 0 1.422577 -0.937560 2.818587 20 35 0 -1.140784 1.507899 2.170902 21 1 0 -0.569627 -0.873866 1.839517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502576 0.000000 3 C 2.627725 1.554290 0.000000 4 C 2.974362 2.634041 1.530920 0.000000 5 H 4.047679 3.544240 2.152221 1.092413 0.000000 6 H 2.801874 2.878036 2.189424 1.091152 1.764800 7 H 3.068900 2.994035 2.190105 1.090646 1.761368 8 C 1.395993 2.492576 3.614832 3.895870 4.899220 9 C 2.426373 3.785503 4.817601 4.786091 5.784113 10 C 2.804445 4.305972 5.224217 4.938857 5.951652 11 C 2.420438 3.816567 4.600829 4.255742 5.281769 12 C 1.398290 2.549165 3.327244 3.226518 4.297551 13 H 2.150578 2.770183 3.265076 3.149365 4.131959 14 H 3.398677 4.688568 5.339398 4.844298 5.800417 15 H 3.887864 5.389325 6.275601 5.883287 6.855267 16 H 3.403426 4.639247 5.665231 5.654121 6.595117 17 H 2.148725 2.675717 3.762472 4.279209 5.175947 18 H 3.375324 2.170506 1.089342 2.150753 2.492104 19 H 3.288499 2.138877 1.093977 2.145794 2.410861 20 Br 2.900513 2.032755 2.942552 4.118456 4.917543 21 H 2.113750 1.085136 2.166232 3.381723 4.171472 6 7 8 9 10 6 H 0.000000 7 H 1.762278 0.000000 8 C 3.378345 4.173417 0.000000 9 C 4.107357 4.891822 1.392240 0.000000 10 C 4.339854 4.742990 2.407999 1.388566 0.000000 11 C 3.913732 3.810382 2.771684 2.403952 1.393491 12 C 3.142192 2.835205 2.401140 2.779424 2.412450 13 H 3.396317 2.488486 3.384573 3.861775 3.390560 14 H 4.590350 4.193684 3.855210 3.386900 2.150585 15 H 5.224767 5.635265 3.391974 2.149061 1.083423 16 H 4.878568 5.858937 2.147058 1.083518 2.149059 17 H 3.763143 4.777823 1.084627 2.145406 3.387448 18 H 3.073694 2.492282 4.515011 5.715512 6.006265 19 H 2.558712 3.067808 3.958732 5.225498 5.850330 20 Br 4.664357 4.109118 3.972303 5.100288 5.376922 21 H 3.471301 3.944670 2.535641 3.924774 4.741834 11 12 13 14 15 11 C 0.000000 12 C 1.387334 0.000000 13 H 2.141118 1.082735 0.000000 14 H 1.083592 2.141805 2.459934 0.000000 15 H 2.152480 3.393728 4.283525 2.479465 0.000000 16 H 3.389490 3.862892 4.945165 4.287020 2.480655 17 H 3.856244 3.386142 4.283973 4.939732 4.283680 18 H 5.207972 3.860164 3.505284 5.823518 7.058291 19 H 5.425825 4.224543 4.303563 6.245504 6.891488 20 Br 4.634661 3.365352 3.119048 5.273075 6.405502 21 H 4.528963 3.403834 3.784475 5.492192 5.802041 16 17 18 19 20 16 H 0.000000 17 H 2.464448 0.000000 18 H 6.613351 4.691896 0.000000 19 H 5.927629 3.814895 1.740649 0.000000 20 Br 5.987359 4.211533 2.737871 3.601470 0.000000 21 H 4.584077 2.263963 2.803985 2.220700 2.471607 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.715861 0.054919 0.292984 2 6 0 -0.685170 0.448589 0.666976 3 6 0 -1.169195 1.885358 0.324583 4 6 0 -0.202815 2.784203 -0.451243 5 1 0 -0.614059 3.795177 -0.497896 6 1 0 0.776714 2.843368 0.025866 7 1 0 -0.053368 2.441844 -1.475921 8 6 0 1.644729 -0.157003 1.313321 9 6 0 2.965885 -0.486018 1.022411 10 6 0 3.373117 -0.618982 -0.298421 11 6 0 2.450612 -0.426306 -1.324910 12 6 0 1.135966 -0.093348 -1.032438 13 1 0 0.421457 0.025935 -1.837151 14 1 0 2.757433 -0.542959 -2.357588 15 1 0 4.398537 -0.881097 -0.529971 16 1 0 3.670729 -0.645334 1.829767 17 1 0 1.332203 -0.065386 2.347897 18 1 0 -2.113074 1.824398 -0.215826 19 1 0 -1.403692 2.368352 1.277744 20 35 0 -1.992222 -0.908199 -0.096460 21 1 0 -0.819061 0.274184 1.729604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4307100 0.5894272 0.5043257 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.5248110392 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.02D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.998744 0.049532 -0.001068 0.007500 Ang= 5.74 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) = -2923.82667345 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0015 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 -0.000331515 -0.000039955 -0.000115378 2 6 -0.000429842 0.000639258 0.000211810 3 6 0.000290855 -0.000241784 0.000148558 4 6 -0.000232085 0.000198901 0.000086413 5 1 0.000064290 0.000224043 0.000038560 6 1 0.000029495 -0.000148514 0.000085130 7 1 -0.000126587 -0.000109874 -0.000196835 8 6 0.000359039 -0.000116027 -0.000125130 9 6 0.000068880 -0.000066801 0.000074255 10 6 -0.000014147 0.000110310 -0.000021776 11 6 0.000034997 -0.000079761 -0.000079762 12 6 -0.000166822 -0.000058392 0.000167542 13 1 0.000080200 0.000034828 0.000038947 14 1 0.000007534 0.000002623 0.000011532 15 1 -0.000020385 -0.000003532 0.000000349 16 1 -0.000020787 0.000014387 -0.000013630 17 1 0.000045448 -0.000011953 0.000013588 18 1 0.000253602 -0.000191197 0.000159588 19 1 0.000022289 -0.000102614 -0.000205371 20 35 0.000251097 -0.000138425 -0.000208237 21 1 -0.000165557 0.000084479 -0.000070153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639258 RMS 0.000168955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000559854 RMS 0.000133783 Search for a saddle point. Step number 15 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00536 0.00262 0.00386 0.01750 0.02139 Eigenvalues --- 0.02173 0.02190 0.02198 0.02216 0.02217 Eigenvalues --- 0.02225 0.02246 0.03370 0.04421 0.04763 Eigenvalues --- 0.05328 0.05636 0.05663 0.09233 0.11385 Eigenvalues --- 0.12596 0.13216 0.15970 0.15995 0.15999 Eigenvalues --- 0.15999 0.16000 0.16014 0.16016 0.16027 Eigenvalues --- 0.19277 0.22000 0.22010 0.22422 0.23532 Eigenvalues --- 0.24944 0.25921 0.29272 0.31090 0.32577 Eigenvalues --- 0.34418 0.34533 0.34647 0.34877 0.35035 Eigenvalues --- 0.35354 0.35435 0.35563 0.35571 0.35585 Eigenvalues --- 0.35639 0.42444 0.42512 0.46256 0.46563 Eigenvalues --- 0.47184 0.47451 Eigenvectors required to have negative eigenvalues: D15 D18 D21 D16 D17 1 -0.34842 -0.33844 -0.33763 -0.32960 -0.31992 D19 D22 D20 D23 D1 1 -0.31962 -0.31881 -0.30994 -0.30913 0.09630 RFO step: Lambda0=6.889580895D-06 Lambda=-1.55670072D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04933853 RMS(Int)= 0.00079699 Iteration 2 RMS(Cart)= 0.00112098 RMS(Int)= 0.00000777 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83946 0.00005 0.00000 0.00251 0.00251 2.84196 R2 2.63804 0.00002 0.00000 0.00010 0.00011 2.63815 R3 2.64238 -0.00013 0.00000 -0.00141 -0.00140 2.64098 R4 2.93718 0.00032 0.00000 0.00399 0.00399 2.94117 R5 3.84135 -0.00032 0.00000 -0.01175 -0.01175 3.82960 R6 2.05061 -0.00000 0.00000 0.00019 0.00019 2.05080 R7 2.89302 -0.00022 0.00000 -0.00184 -0.00184 2.89118 R8 2.05856 -0.00003 0.00000 -0.00013 -0.00013 2.05843 R9 2.06732 -0.00002 0.00000 -0.00030 -0.00030 2.06702 R10 2.06436 0.00005 0.00000 0.00026 0.00026 2.06462 R11 2.06198 0.00004 0.00000 0.00069 0.00069 2.06266 R12 2.06102 -0.00002 0.00000 -0.00044 -0.00044 2.06059 R13 2.63095 -0.00003 0.00000 -0.00025 -0.00025 2.63071 R14 2.04965 0.00000 0.00000 0.00011 0.00011 2.04975 R15 2.62401 0.00005 0.00000 0.00051 0.00051 2.62452 R16 2.04755 0.00000 0.00000 0.00003 0.00003 2.04758 R17 2.63332 -0.00005 0.00000 -0.00066 -0.00067 2.63265 R18 2.04737 -0.00000 0.00000 -0.00001 -0.00001 2.04736 R19 2.62168 0.00006 0.00000 0.00083 0.00083 2.62251 R20 2.04769 -0.00000 0.00000 0.00002 0.00002 2.04771 R21 2.04607 0.00007 0.00000 0.00060 0.00060 2.04668 A1 2.06948 0.00024 0.00000 0.00032 0.00029 2.06976 A2 2.14581 -0.00025 0.00000 -0.00093 -0.00096 2.14485 A3 2.06782 0.00001 0.00000 0.00045 0.00043 2.06825 A4 2.06886 -0.00056 0.00000 -0.01159 -0.01160 2.05726 A5 1.90836 0.00009 0.00000 0.00589 0.00590 1.91426 A6 1.89302 0.00010 0.00000 -0.00115 -0.00117 1.89185 A7 1.91137 0.00028 0.00000 0.00272 0.00273 1.91410 A8 1.90272 0.00021 0.00000 0.00314 0.00311 1.90583 A9 1.75297 -0.00004 0.00000 0.00340 0.00339 1.75635 A10 2.04631 -0.00054 0.00000 -0.00877 -0.00877 2.03754 A11 1.90433 0.00030 0.00000 0.00466 0.00465 1.90898 A12 1.85765 0.00021 0.00000 0.00334 0.00333 1.86098 A13 1.90541 0.00003 0.00000 -0.00059 -0.00058 1.90483 A14 1.89403 0.00012 0.00000 0.00136 0.00137 1.89540 A15 1.84544 -0.00008 0.00000 0.00094 0.00093 1.84638 A16 1.90431 0.00007 0.00000 0.00172 0.00172 1.90603 A17 1.95726 -0.00009 0.00000 -0.00205 -0.00205 1.95521 A18 1.95877 0.00001 0.00000 -0.00028 -0.00028 1.95849 A19 1.88224 0.00003 0.00000 0.00105 0.00105 1.88329 A20 1.87755 -0.00002 0.00000 0.00132 0.00132 1.87887 A21 1.88054 0.00000 0.00000 -0.00159 -0.00159 1.87895 A22 2.11129 -0.00000 0.00000 -0.00031 -0.00030 2.11099 A23 2.08590 -0.00001 0.00000 0.00018 0.00017 2.08608 A24 2.08599 0.00002 0.00000 0.00013 0.00013 2.08612 A25 2.09404 -0.00000 0.00000 0.00018 0.00017 2.09421 A26 2.09019 0.00002 0.00000 0.00011 0.00011 2.09030 A27 2.09893 -0.00001 0.00000 -0.00030 -0.00030 2.09862 A28 2.08668 -0.00002 0.00000 -0.00024 -0.00025 2.08644 A29 2.09906 -0.00000 0.00000 -0.00018 -0.00017 2.09889 A30 2.09738 0.00002 0.00000 0.00043 0.00043 2.09782 A31 2.10043 0.00000 0.00000 0.00006 0.00006 2.10048 A32 2.09403 0.00001 0.00000 0.00032 0.00032 2.09435 A33 2.08870 -0.00001 0.00000 -0.00037 -0.00037 2.08833 A34 2.10596 0.00001 0.00000 -0.00006 -0.00005 2.10590 A35 2.08811 -0.00001 0.00000 -0.00029 -0.00029 2.08782 A36 2.08874 0.00000 0.00000 0.00039 0.00039 2.08913 D1 1.94229 -0.00026 0.00000 -0.06128 -0.06126 1.88103 D2 -2.13429 -0.00025 0.00000 -0.06163 -0.06163 -2.19592 D3 -0.23818 -0.00020 0.00000 -0.05547 -0.05548 -0.29366 D4 -1.18555 -0.00013 0.00000 -0.04735 -0.04734 -1.23289 D5 1.02105 -0.00012 0.00000 -0.04771 -0.04771 0.97334 D6 2.91716 -0.00007 0.00000 -0.04155 -0.04156 2.87560 D7 -3.10941 0.00006 0.00000 0.00968 0.00969 -3.09972 D8 0.03373 0.00005 0.00000 0.00866 0.00866 0.04240 D9 0.01906 -0.00007 0.00000 -0.00362 -0.00362 0.01544 D10 -3.12098 -0.00007 0.00000 -0.00465 -0.00465 -3.12563 D11 3.11333 -0.00006 0.00000 -0.00960 -0.00960 3.10373 D12 -0.05811 -0.00004 0.00000 -0.00787 -0.00786 -0.06597 D13 -0.01453 0.00006 0.00000 0.00431 0.00431 -0.01022 D14 3.09722 0.00009 0.00000 0.00605 0.00605 3.10327 D15 0.06108 0.00010 0.00000 -0.01476 -0.01476 0.04632 D16 2.23757 -0.00002 0.00000 -0.01835 -0.01836 2.21921 D17 -2.06171 0.00013 0.00000 -0.01335 -0.01334 -2.07505 D18 -2.14409 0.00017 0.00000 -0.01591 -0.01590 -2.15999 D19 0.03240 0.00005 0.00000 -0.01950 -0.01950 0.01290 D20 2.01631 0.00021 0.00000 -0.01450 -0.01449 2.00182 D21 2.23682 -0.00002 0.00000 -0.02275 -0.02275 2.21407 D22 -1.86988 -0.00014 0.00000 -0.02634 -0.02635 -1.89623 D23 0.11403 0.00001 0.00000 -0.02134 -0.02133 0.09269 D24 -3.00505 -0.00013 0.00000 -0.05640 -0.05640 -3.06145 D25 -0.92089 -0.00011 0.00000 -0.05524 -0.05524 -0.97612 D26 1.19889 -0.00017 0.00000 -0.05901 -0.05900 1.13989 D27 1.10219 -0.00015 0.00000 -0.05544 -0.05544 1.04674 D28 -3.09684 -0.00012 0.00000 -0.05428 -0.05428 3.13206 D29 -0.97706 -0.00018 0.00000 -0.05805 -0.05805 -1.03511 D30 -0.90126 -0.00013 0.00000 -0.05698 -0.05698 -0.95824 D31 1.18290 -0.00010 0.00000 -0.05582 -0.05582 1.12708 D32 -2.98051 -0.00016 0.00000 -0.05958 -0.05958 -3.04009 D33 -0.00973 0.00002 0.00000 -0.00024 -0.00024 -0.00997 D34 3.14059 0.00003 0.00000 0.00212 0.00212 -3.14047 D35 3.13031 0.00002 0.00000 0.00079 0.00079 3.13110 D36 -0.00255 0.00004 0.00000 0.00315 0.00315 0.00060 D37 -0.00445 0.00004 0.00000 0.00347 0.00347 -0.00098 D38 -3.13474 0.00001 0.00000 0.00238 0.00238 -3.13236 D39 3.12837 0.00003 0.00000 0.00110 0.00110 3.12947 D40 -0.00192 -0.00000 0.00000 0.00001 0.00001 -0.00191 D41 0.00891 -0.00005 0.00000 -0.00278 -0.00278 0.00613 D42 -3.12558 -0.00004 0.00000 -0.00313 -0.00313 -3.12871 D43 3.13922 -0.00001 0.00000 -0.00170 -0.00170 3.13752 D44 0.00473 -0.00001 0.00000 -0.00204 -0.00204 0.00268 D45 0.00072 -0.00001 0.00000 -0.00116 -0.00115 -0.00043 D46 -3.11102 -0.00003 0.00000 -0.00288 -0.00288 -3.11390 D47 3.13523 -0.00001 0.00000 -0.00081 -0.00081 3.13443 D48 0.02349 -0.00003 0.00000 -0.00254 -0.00253 0.02096 Item Value Threshold Converged? Maximum Force 0.000560 0.000450 NO RMS Force 0.000134 0.000300 YES Maximum Displacement 0.187403 0.001800 NO RMS Displacement 0.049475 0.001200 NO Predicted change in Energy=-7.818481D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001161 -0.003192 0.001580 2 6 0 -0.002203 -0.000032 1.505479 3 6 0 1.373036 -0.015341 2.234086 4 6 0 2.620976 0.030800 1.350199 5 1 0 3.509813 -0.067851 1.977818 6 1 0 2.634875 -0.779480 0.618996 7 1 0 2.704657 0.970759 0.803867 8 6 0 -0.389187 -1.167247 -0.664279 9 6 0 -0.359167 -1.240903 -2.054115 10 6 0 0.049903 -0.142302 -2.798832 11 6 0 0.426954 1.028793 -2.145227 12 6 0 0.401922 1.097532 -0.759384 13 1 0 0.672482 2.021329 -0.262994 14 1 0 0.735906 1.894264 -2.719420 15 1 0 0.066773 -0.192005 -3.880976 16 1 0 -0.665558 -2.153654 -2.551160 17 1 0 -0.719271 -2.026492 -0.090450 18 1 0 1.411905 0.804769 2.949928 19 1 0 1.401320 -0.932146 2.829997 20 35 0 -1.116350 1.550871 2.183888 21 1 0 -0.597542 -0.839734 1.849297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503903 0.000000 3 C 2.621574 1.556401 0.000000 4 C 2.948819 2.627951 1.529947 0.000000 5 H 4.029471 3.544285 2.152730 1.092552 0.000000 6 H 2.816472 2.889216 2.187387 1.091515 1.765879 7 H 2.985582 2.960031 2.188867 1.090415 1.762142 8 C 1.396050 2.493992 3.582295 3.815038 4.836481 9 C 2.426103 3.786541 4.784475 4.699769 5.709776 10 C 2.804329 4.306976 5.205484 4.884141 5.898551 11 C 2.420136 3.817107 4.600399 4.245907 5.263663 12 C 1.397547 2.549033 3.338026 3.242293 4.302253 13 H 2.149995 2.769223 3.297606 3.218885 4.175686 14 H 3.398154 4.688596 5.346939 4.856727 5.797284 15 H 3.887738 5.390316 6.255519 5.825701 6.796720 16 H 3.403291 4.640522 5.623774 5.549211 6.503533 17 H 2.148929 2.677260 3.718326 4.179135 5.098937 18 H 3.367835 2.175738 1.089275 2.149421 2.471373 19 H 3.290874 2.143143 1.093819 2.145839 2.432891 20 Br 2.901935 2.026539 2.941527 4.119861 4.905519 21 H 2.114127 1.085238 2.170453 3.371318 4.181231 6 7 8 9 10 6 H 0.000000 7 H 1.761358 0.000000 8 C 3.307886 4.037127 0.000000 9 C 4.040138 4.737777 1.392110 0.000000 10 C 4.332392 4.611514 2.408242 1.388836 0.000000 11 C 3.973122 3.726722 2.771621 2.403707 1.393137 12 C 3.226327 2.786112 2.400859 2.779184 2.412561 13 H 3.531773 2.524208 3.384551 3.861939 3.391073 14 H 4.679745 4.140338 3.855164 3.386900 2.150467 15 H 5.214405 5.500746 3.392070 2.149193 1.083416 16 H 4.778190 5.690037 2.147022 1.083533 2.149131 17 H 3.648102 4.637522 1.084684 2.145415 3.387792 18 H 3.072254 2.510844 4.493914 5.688753 5.983329 19 H 2.536433 3.070006 3.933338 5.200884 5.842422 20 Br 4.685201 4.103790 4.003621 5.131081 5.390220 21 H 3.459160 3.908367 2.543372 3.931207 4.744544 11 12 13 14 15 11 C 0.000000 12 C 1.387772 0.000000 13 H 2.142011 1.083054 0.000000 14 H 1.083600 2.141978 2.460528 0.000000 15 H 2.152418 3.394048 4.284335 2.479812 0.000000 16 H 3.389150 3.862666 4.945355 4.286963 2.480481 17 H 3.856256 3.385864 4.283878 4.939773 4.283841 18 H 5.194315 3.855486 3.514203 5.812528 7.033077 19 H 5.435763 4.242882 4.338296 6.263178 6.882295 20 Br 4.625537 3.342681 3.067325 5.252733 6.420278 21 H 4.527385 3.399581 3.776297 5.488717 5.804903 16 17 18 19 20 16 H 0.000000 17 H 2.464579 0.000000 18 H 6.582559 4.669245 0.000000 19 H 5.892446 3.771407 1.741083 0.000000 20 Br 6.028880 4.257677 2.745097 3.594647 0.000000 21 H 4.592934 2.277242 2.820223 2.228399 2.469029 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.712004 0.045662 0.290819 2 6 0 -0.685381 0.470223 0.649684 3 6 0 -1.135254 1.905383 0.249292 4 6 0 -0.129233 2.747867 -0.537397 5 1 0 -0.535740 3.751728 -0.681214 6 1 0 0.823272 2.843488 -0.012997 7 1 0 0.076542 2.330095 -1.523363 8 6 0 1.657654 -0.070691 1.311193 9 6 0 2.977430 -0.411834 1.028734 10 6 0 3.366617 -0.653433 -0.282383 11 6 0 2.428218 -0.552841 -1.307136 12 6 0 1.114599 -0.206631 -1.023488 13 1 0 0.387853 -0.156620 -1.824953 14 1 0 2.721079 -0.751465 -2.331329 15 1 0 4.390603 -0.927579 -0.506187 16 1 0 3.695315 -0.497857 1.835757 17 1 0 1.359643 0.106804 2.338920 18 1 0 -2.068296 1.848804 -0.309951 19 1 0 -1.376786 2.428482 1.179061 20 35 0 -2.014123 -0.884505 -0.061667 21 1 0 -0.819112 0.339570 1.718696 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4486305 0.5874464 0.5039894 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 745.1108398580 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999691 0.024037 -0.000949 0.006205 Ang= 2.85 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) = -2923.82674366 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0015 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 -0.000130253 -0.000063623 -0.000010767 2 6 0.000291982 -0.000096629 -0.000011145 3 6 -0.000215054 -0.000143013 -0.000166148 4 6 0.000334293 -0.000094307 0.000011237 5 1 -0.000010124 -0.000013313 -0.000020688 6 1 0.000096141 0.000054324 0.000069288 7 1 0.000021412 0.000012749 0.000050528 8 6 0.000169643 -0.000004207 0.000114643 9 6 -0.000145758 0.000094515 -0.000066412 10 6 0.000040074 -0.000103345 0.000014474 11 6 -0.000000096 0.000077165 0.000070127 12 6 -0.000130596 0.000171536 -0.000211746 13 1 -0.000023872 -0.000071786 -0.000060238 14 1 -0.000009678 -0.000000726 -0.000014083 15 1 0.000022980 -0.000002476 -0.000000344 16 1 0.000013054 -0.000007565 0.000010029 17 1 -0.000029125 0.000000701 0.000000362 18 1 -0.000217022 0.000086216 0.000001992 19 1 -0.000069342 -0.000042217 -0.000011229 20 35 -0.000023250 0.000147722 0.000123578 21 1 0.000014590 -0.000001720 0.000106542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000334293 RMS 0.000102726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923362 RMS 0.000165294 Search for a saddle point. Step number 16 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00405 0.00245 0.00362 0.01733 0.02138 Eigenvalues --- 0.02176 0.02189 0.02198 0.02217 0.02223 Eigenvalues --- 0.02242 0.02295 0.03294 0.04074 0.04757 Eigenvalues --- 0.05326 0.05627 0.05719 0.09294 0.11432 Eigenvalues --- 0.12556 0.12951 0.15960 0.15995 0.15998 Eigenvalues --- 0.15999 0.16000 0.16010 0.16019 0.16029 Eigenvalues --- 0.19278 0.21999 0.22008 0.22416 0.23543 Eigenvalues --- 0.24939 0.25982 0.29279 0.31075 0.32745 Eigenvalues --- 0.34417 0.34532 0.34653 0.34872 0.35054 Eigenvalues --- 0.35352 0.35435 0.35563 0.35571 0.35585 Eigenvalues --- 0.35642 0.42443 0.42517 0.46262 0.46560 Eigenvalues --- 0.47182 0.47448 Eigenvectors required to have negative eigenvalues: D15 D16 D18 D17 D21 1 -0.34820 -0.34101 -0.33567 -0.33239 -0.32904 D19 D22 D20 D23 D1 1 -0.32847 -0.32184 -0.31985 -0.31322 0.06808 RFO step: Lambda0=1.878333702D-06 Lambda=-1.28316202D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00765892 RMS(Int)= 0.00001802 Iteration 2 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84196 0.00015 0.00000 0.00032 0.00032 2.84229 R2 2.63815 -0.00007 0.00000 -0.00016 -0.00016 2.63799 R3 2.64098 0.00019 0.00000 0.00035 0.00035 2.64133 R4 2.94117 -0.00008 0.00000 -0.00078 -0.00078 2.94039 R5 3.82960 0.00017 0.00000 0.00140 0.00140 3.83101 R6 2.05080 0.00003 0.00000 0.00009 0.00009 2.05089 R7 2.89118 0.00030 0.00000 0.00084 0.00084 2.89202 R8 2.05843 0.00006 0.00000 0.00017 0.00017 2.05860 R9 2.06702 0.00003 0.00000 0.00001 0.00001 2.06703 R10 2.06462 -0.00002 0.00000 -0.00009 -0.00009 2.06453 R11 2.06266 -0.00009 0.00000 -0.00016 -0.00016 2.06250 R12 2.06059 -0.00001 0.00000 0.00008 0.00008 2.06066 R13 2.63071 0.00003 0.00000 0.00009 0.00009 2.63079 R14 2.04975 0.00001 0.00000 0.00003 0.00003 2.04978 R15 2.62452 -0.00005 0.00000 -0.00013 -0.00013 2.62439 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63265 0.00004 0.00000 0.00011 0.00011 2.63276 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62251 -0.00005 0.00000 -0.00010 -0.00010 2.62241 R20 2.04771 0.00000 0.00000 0.00001 0.00001 2.04772 R21 2.04668 -0.00009 0.00000 -0.00020 -0.00020 2.04647 A1 2.06976 -0.00025 0.00000 -0.00099 -0.00099 2.06877 A2 2.14485 0.00031 0.00000 0.00111 0.00111 2.14596 A3 2.06825 -0.00006 0.00000 -0.00011 -0.00011 2.06814 A4 2.05726 0.00083 0.00000 0.00232 0.00232 2.05958 A5 1.91426 -0.00016 0.00000 0.00050 0.00051 1.91477 A6 1.89185 -0.00020 0.00000 -0.00006 -0.00006 1.89179 A7 1.91410 -0.00036 0.00000 -0.00153 -0.00154 1.91256 A8 1.90583 -0.00035 0.00000 -0.00115 -0.00115 1.90468 A9 1.75635 0.00013 0.00000 -0.00053 -0.00053 1.75582 A10 2.03754 0.00092 0.00000 0.00232 0.00232 2.03986 A11 1.90898 -0.00046 0.00000 -0.00249 -0.00249 1.90649 A12 1.86098 -0.00030 0.00000 -0.00051 -0.00051 1.86047 A13 1.90483 -0.00015 0.00000 -0.00007 -0.00007 1.90475 A14 1.89540 -0.00023 0.00000 0.00040 0.00039 1.89579 A15 1.84638 0.00016 0.00000 0.00021 0.00021 1.84658 A16 1.90603 -0.00002 0.00000 -0.00033 -0.00033 1.90570 A17 1.95521 0.00012 0.00000 0.00090 0.00090 1.95611 A18 1.95849 -0.00002 0.00000 -0.00048 -0.00048 1.95801 A19 1.88329 -0.00007 0.00000 -0.00044 -0.00044 1.88285 A20 1.87887 -0.00001 0.00000 0.00006 0.00006 1.87892 A21 1.87895 -0.00001 0.00000 0.00027 0.00027 1.87922 A22 2.11099 0.00003 0.00000 0.00005 0.00005 2.11104 A23 2.08608 -0.00001 0.00000 0.00006 0.00006 2.08613 A24 2.08612 -0.00002 0.00000 -0.00011 -0.00011 2.08601 A25 2.09421 0.00002 0.00000 0.00006 0.00005 2.09426 A26 2.09030 -0.00002 0.00000 -0.00011 -0.00011 2.09019 A27 2.09862 0.00000 0.00000 0.00007 0.00007 2.09869 A28 2.08644 0.00000 0.00000 -0.00000 -0.00000 2.08644 A29 2.09889 0.00000 0.00000 0.00005 0.00005 2.09894 A30 2.09782 -0.00001 0.00000 -0.00005 -0.00005 2.09776 A31 2.10048 -0.00001 0.00000 -0.00004 -0.00004 2.10044 A32 2.09435 -0.00001 0.00000 -0.00008 -0.00008 2.09427 A33 2.08833 0.00002 0.00000 0.00012 0.00012 2.08845 A34 2.10590 0.00002 0.00000 0.00005 0.00005 2.10595 A35 2.08782 0.00001 0.00000 -0.00002 -0.00003 2.08779 A36 2.08913 -0.00003 0.00000 -0.00001 -0.00001 2.08912 D1 1.88103 -0.00006 0.00000 -0.00534 -0.00534 1.87570 D2 -2.19592 -0.00002 0.00000 -0.00509 -0.00509 -2.20101 D3 -0.29366 -0.00005 0.00000 -0.00550 -0.00550 -0.29916 D4 -1.23289 -0.00012 0.00000 -0.00580 -0.00580 -1.23869 D5 0.97334 -0.00007 0.00000 -0.00555 -0.00555 0.96779 D6 2.87560 -0.00010 0.00000 -0.00596 -0.00596 2.86964 D7 -3.09972 -0.00005 0.00000 -0.00122 -0.00122 -3.10094 D8 0.04240 -0.00002 0.00000 0.00047 0.00047 0.04287 D9 0.01544 0.00000 0.00000 -0.00076 -0.00076 0.01468 D10 -3.12563 0.00004 0.00000 0.00093 0.00093 -3.12470 D11 3.10373 0.00002 0.00000 0.00003 0.00003 3.10376 D12 -0.06597 0.00003 0.00000 0.00078 0.00078 -0.06519 D13 -0.01022 -0.00003 0.00000 -0.00041 -0.00041 -0.01063 D14 3.10327 -0.00002 0.00000 0.00033 0.00033 3.10360 D15 0.04632 0.00002 0.00000 -0.00703 -0.00703 0.03929 D16 2.21921 0.00014 0.00000 -0.00746 -0.00746 2.21175 D17 -2.07505 -0.00006 0.00000 -0.00868 -0.00868 -2.08373 D18 -2.15999 -0.00011 0.00000 -0.00826 -0.00826 -2.16825 D19 0.01290 -0.00000 0.00000 -0.00869 -0.00869 0.00421 D20 2.00182 -0.00020 0.00000 -0.00991 -0.00991 1.99191 D21 2.21407 0.00009 0.00000 -0.00631 -0.00631 2.20776 D22 -1.89623 0.00020 0.00000 -0.00673 -0.00674 -1.90296 D23 0.09269 0.00001 0.00000 -0.00796 -0.00796 0.08474 D24 -3.06145 -0.00004 0.00000 -0.00215 -0.00215 -3.06360 D25 -0.97612 -0.00006 0.00000 -0.00236 -0.00236 -0.97848 D26 1.13989 -0.00000 0.00000 -0.00170 -0.00170 1.13819 D27 1.04674 0.00001 0.00000 -0.00049 -0.00049 1.04625 D28 3.13206 -0.00001 0.00000 -0.00070 -0.00070 3.13136 D29 -1.03511 0.00004 0.00000 -0.00004 -0.00004 -1.03515 D30 -0.95824 0.00002 0.00000 -0.00092 -0.00092 -0.95915 D31 1.12708 0.00000 0.00000 -0.00112 -0.00112 1.12596 D32 -3.04009 0.00006 0.00000 -0.00047 -0.00046 -3.04056 D33 -0.00997 0.00004 0.00000 0.00185 0.00185 -0.00812 D34 -3.14047 -0.00000 0.00000 0.00033 0.00033 -3.14015 D35 3.13110 0.00000 0.00000 0.00016 0.00016 3.13126 D36 0.00060 -0.00003 0.00000 -0.00136 -0.00136 -0.00077 D37 -0.00098 -0.00005 0.00000 -0.00176 -0.00176 -0.00274 D38 -3.13236 -0.00003 0.00000 -0.00135 -0.00135 -3.13371 D39 3.12947 -0.00001 0.00000 -0.00023 -0.00023 3.12924 D40 -0.00191 0.00001 0.00000 0.00018 0.00018 -0.00173 D41 0.00613 0.00003 0.00000 0.00060 0.00060 0.00673 D42 -3.12871 0.00003 0.00000 0.00068 0.00068 -3.12802 D43 3.13752 0.00001 0.00000 0.00020 0.00020 3.13771 D44 0.00268 0.00001 0.00000 0.00027 0.00027 0.00296 D45 -0.00043 0.00002 0.00000 0.00049 0.00049 0.00006 D46 -3.11390 0.00001 0.00000 -0.00026 -0.00026 -3.11416 D47 3.13443 0.00001 0.00000 0.00041 0.00041 3.13484 D48 0.02096 0.00000 0.00000 -0.00034 -0.00034 0.02062 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.026498 0.001800 NO RMS Displacement 0.007658 0.001200 NO Predicted change in Energy=-5.476194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000783 -0.000569 -0.000289 2 6 0 -0.000686 0.001817 1.503782 3 6 0 1.373042 -0.014405 2.234339 4 6 0 2.624860 0.021982 1.354726 5 1 0 3.510762 -0.074250 1.986772 6 1 0 2.640465 -0.793502 0.629494 7 1 0 2.712855 0.958006 0.802270 8 6 0 -0.383769 -1.166736 -0.665192 9 6 0 -0.356275 -1.240428 -2.055124 10 6 0 0.047253 -0.140512 -2.800794 11 6 0 0.419354 1.032786 -2.148180 12 6 0 0.395553 1.102046 -0.762395 13 1 0 0.662374 2.027224 -0.266787 14 1 0 0.723346 1.899446 -2.723235 15 1 0 0.063321 -0.190682 -3.882931 16 1 0 -0.659001 -2.154869 -2.551303 17 1 0 -0.709436 -2.027242 -0.090703 18 1 0 1.411566 0.810717 2.944552 19 1 0 1.395831 -0.927161 2.836674 20 35 0 -1.114265 1.552847 2.185047 21 1 0 -0.596286 -0.837774 1.847575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504073 0.000000 3 C 2.623194 1.555990 0.000000 4 C 2.954754 2.629851 1.530390 0.000000 5 H 4.035441 3.545325 2.152840 1.092504 0.000000 6 H 2.828702 2.893543 2.188351 1.091430 1.765487 7 H 2.987774 2.961372 2.188951 1.090455 1.762173 8 C 1.395966 2.493335 3.580716 3.813786 4.836715 9 C 2.426102 3.786216 4.784679 4.701906 5.714094 10 C 2.804411 4.307195 5.208280 4.892730 5.909405 11 C 2.420283 3.817873 4.605713 4.261024 5.280166 12 C 1.397730 2.550112 3.344004 3.258611 4.318115 13 H 2.150056 2.770710 3.305893 3.240625 4.196192 14 H 3.398360 4.689658 5.353734 4.875488 5.818017 15 H 3.887822 5.390531 6.258388 5.834360 6.808217 16 H 3.403224 4.639870 5.622557 5.547926 6.504615 17 H 2.148900 2.676152 3.714033 4.172063 5.093147 18 H 3.365263 2.173612 1.089363 2.149822 2.471261 19 H 3.295066 2.142396 1.093824 2.146522 2.433664 20 Br 2.903212 2.027282 2.940307 4.124808 4.906897 21 H 2.114270 1.085286 2.169279 3.370143 4.179735 6 7 8 9 10 6 H 0.000000 7 H 1.761497 0.000000 8 C 3.310816 4.032004 0.000000 9 C 4.048131 4.734698 1.392155 0.000000 10 C 4.349485 4.614569 2.408259 1.388767 0.000000 11 C 3.998016 3.737765 2.771670 2.403697 1.393195 12 C 3.251167 2.799788 2.400868 2.779133 2.412537 13 H 3.559867 2.547662 3.384453 3.861780 3.390965 14 H 4.708301 4.156156 3.855219 3.386851 2.150475 15 H 5.231351 5.503691 3.392110 2.149164 1.083418 16 H 4.780927 5.683824 2.146992 1.083532 2.149111 17 H 3.641790 4.628302 1.084697 2.145402 3.387761 18 H 3.072980 2.510860 4.490412 5.685878 5.981236 19 H 2.537444 3.070376 3.935408 5.205545 5.849660 20 Br 4.692877 4.112513 4.006697 5.133808 5.392142 21 H 3.458647 3.907416 2.543104 3.930750 4.744223 11 12 13 14 15 11 C 0.000000 12 C 1.387719 0.000000 13 H 2.141870 1.082947 0.000000 14 H 1.083605 2.142005 2.460525 0.000000 15 H 2.152439 3.394005 4.284211 2.479750 0.000000 16 H 3.389175 3.862613 4.945195 4.286947 2.480527 17 H 3.856313 3.385944 4.283873 4.939835 4.283819 18 H 5.193237 3.854686 3.514807 5.812295 7.031008 19 H 5.444599 4.251063 4.347162 6.273318 6.889925 20 Br 4.625939 3.342183 3.064796 5.252445 6.422379 21 H 4.527314 3.399793 3.776634 5.488725 5.804525 16 17 18 19 20 16 H 0.000000 17 H 2.464424 0.000000 18 H 6.579237 4.665343 0.000000 19 H 5.895752 3.769862 1.741294 0.000000 20 Br 6.032200 4.261451 2.739969 3.588264 0.000000 21 H 4.592255 2.276962 2.819991 2.225946 2.469263 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713167 0.047025 0.288650 2 6 0 -0.684371 0.473353 0.645537 3 6 0 -1.137867 1.905063 0.238535 4 6 0 -0.133173 2.752243 -0.545664 5 1 0 -0.546350 3.752488 -0.695193 6 1 0 0.815816 2.857304 -0.016890 7 1 0 0.080562 2.332312 -1.529060 8 6 0 1.659844 -0.056497 1.309339 9 6 0 2.979667 -0.399958 1.029700 10 6 0 3.368380 -0.654637 -0.279008 11 6 0 2.428989 -0.566856 -1.304108 12 6 0 1.115091 -0.219682 -1.023209 13 1 0 0.387746 -0.179442 -1.824536 14 1 0 2.721445 -0.776362 -2.326250 15 1 0 4.392669 -0.929399 -0.500668 16 1 0 3.698210 -0.476116 1.837126 17 1 0 1.362389 0.131383 2.335395 18 1 0 -2.067486 1.840231 -0.325662 19 1 0 -1.388010 2.428932 1.165595 20 35 0 -2.014218 -0.886010 -0.056967 21 1 0 -0.817723 0.348700 1.715361 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4466507 0.5871900 0.5032871 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8698972556 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999996 0.002899 -0.000076 -0.000352 Ang= 0.33 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) = -2923.82674921 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0015 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 0.000014213 0.000027700 0.000032244 2 6 0.000050199 -0.000072265 -0.000048808 3 6 -0.000007626 0.000014010 -0.000004623 4 6 -0.000007382 -0.000004646 0.000004005 5 1 -0.000004965 -0.000001947 0.000000561 6 1 -0.000006562 -0.000001655 0.000005338 7 1 -0.000005250 0.000012540 -0.000001727 8 6 -0.000014021 -0.000006294 0.000011830 9 6 0.000019001 -0.000003034 -0.000009865 10 6 -0.000011861 -0.000010772 -0.000000389 11 6 0.000001124 -0.000000426 0.000012680 12 6 -0.000006819 0.000007030 0.000001516 13 1 -0.000001129 0.000000691 0.000004077 14 1 -0.000001133 -0.000000873 0.000001152 15 1 0.000000307 0.000000984 -0.000000179 16 1 0.000000578 -0.000001571 0.000001290 17 1 -0.000003283 0.000001127 -0.000004849 18 1 0.000021372 -0.000008783 -0.000006968 19 1 0.000009688 0.000006818 0.000011181 20 35 -0.000021542 0.000024416 0.000006517 21 1 -0.000024909 0.000016949 -0.000014985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072265 RMS 0.000016571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049442 RMS 0.000010125 Search for a saddle point. Step number 17 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00512 0.00222 0.00455 0.01756 0.02123 Eigenvalues --- 0.02177 0.02187 0.02199 0.02217 0.02223 Eigenvalues --- 0.02244 0.02304 0.03254 0.03816 0.04747 Eigenvalues --- 0.05325 0.05625 0.05719 0.09352 0.11477 Eigenvalues --- 0.12528 0.12795 0.15954 0.15994 0.15998 Eigenvalues --- 0.15999 0.15999 0.16009 0.16021 0.16037 Eigenvalues --- 0.19292 0.21999 0.22008 0.22392 0.23547 Eigenvalues --- 0.24921 0.25973 0.29308 0.31141 0.32836 Eigenvalues --- 0.34415 0.34533 0.34653 0.34875 0.35080 Eigenvalues --- 0.35350 0.35435 0.35563 0.35571 0.35585 Eigenvalues --- 0.35644 0.42440 0.42518 0.46261 0.46558 Eigenvalues --- 0.47183 0.47447 Eigenvectors required to have negative eigenvalues: D15 D16 D18 D21 D17 1 -0.34863 -0.34243 -0.33535 -0.33188 -0.33032 D19 D22 D20 D23 D1 1 -0.32914 -0.32568 -0.31703 -0.31357 0.05678 RFO step: Lambda0=2.285441274D-08 Lambda=-1.26407147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00086391 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84229 -0.00005 0.00000 -0.00015 -0.00015 2.84214 R2 2.63799 0.00001 0.00000 0.00003 0.00003 2.63803 R3 2.64133 -0.00001 0.00000 -0.00003 -0.00003 2.64130 R4 2.94039 0.00000 0.00000 -0.00007 -0.00007 2.94032 R5 3.83101 0.00003 0.00000 0.00041 0.00041 3.83142 R6 2.05089 -0.00000 0.00000 -0.00002 -0.00002 2.05088 R7 2.89202 -0.00002 0.00000 -0.00006 -0.00006 2.89196 R8 2.05860 -0.00001 0.00000 -0.00003 -0.00003 2.05857 R9 2.06703 0.00000 0.00000 0.00001 0.00001 2.06704 R10 2.06453 -0.00000 0.00000 -0.00001 -0.00001 2.06452 R11 2.06250 -0.00000 0.00000 -0.00001 -0.00001 2.06249 R12 2.06066 0.00001 0.00000 0.00003 0.00003 2.06070 R13 2.63079 0.00000 0.00000 0.00001 0.00001 2.63081 R14 2.04978 -0.00000 0.00000 -0.00001 -0.00001 2.04977 R15 2.62439 -0.00001 0.00000 -0.00002 -0.00002 2.62437 R16 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R17 2.63276 0.00001 0.00000 0.00002 0.00002 2.63278 R18 2.04736 0.00000 0.00000 0.00000 0.00000 2.04736 R19 2.62241 -0.00001 0.00000 -0.00001 -0.00001 2.62240 R20 2.04772 -0.00000 0.00000 -0.00000 -0.00000 2.04771 R21 2.04647 0.00000 0.00000 0.00000 0.00000 2.04647 A1 2.06877 -0.00001 0.00000 -0.00012 -0.00012 2.06865 A2 2.14596 -0.00000 0.00000 0.00009 0.00009 2.14605 A3 2.06814 0.00001 0.00000 0.00003 0.00003 2.06817 A4 2.05958 -0.00002 0.00000 -0.00011 -0.00011 2.05947 A5 1.91477 -0.00001 0.00000 -0.00003 -0.00003 1.91474 A6 1.89179 -0.00001 0.00000 0.00003 0.00003 1.89183 A7 1.91256 0.00001 0.00000 -0.00004 -0.00004 1.91253 A8 1.90468 0.00003 0.00000 0.00037 0.00037 1.90505 A9 1.75582 -0.00001 0.00000 -0.00024 -0.00024 1.75558 A10 2.03986 -0.00003 0.00000 -0.00018 -0.00018 2.03968 A11 1.90649 0.00003 0.00000 0.00015 0.00015 1.90664 A12 1.86047 0.00002 0.00000 0.00017 0.00017 1.86064 A13 1.90475 -0.00000 0.00000 -0.00013 -0.00013 1.90463 A14 1.89579 0.00001 0.00000 0.00006 0.00006 1.89585 A15 1.84658 -0.00001 0.00000 -0.00006 -0.00006 1.84652 A16 1.90570 -0.00000 0.00000 0.00001 0.00001 1.90570 A17 1.95611 -0.00001 0.00000 -0.00005 -0.00005 1.95606 A18 1.95801 -0.00001 0.00000 -0.00009 -0.00009 1.95792 A19 1.88285 0.00000 0.00000 0.00003 0.00003 1.88288 A20 1.87892 0.00001 0.00000 0.00005 0.00005 1.87897 A21 1.87922 0.00001 0.00000 0.00006 0.00006 1.87928 A22 2.11104 -0.00000 0.00000 -0.00001 -0.00001 2.11103 A23 2.08613 0.00001 0.00000 0.00004 0.00004 2.08617 A24 2.08601 -0.00000 0.00000 -0.00003 -0.00003 2.08598 A25 2.09426 -0.00000 0.00000 -0.00002 -0.00002 2.09425 A26 2.09019 0.00000 0.00000 -0.00001 -0.00001 2.09018 A27 2.09869 0.00000 0.00000 0.00002 0.00002 2.09872 A28 2.08644 0.00000 0.00000 -0.00000 -0.00000 2.08644 A29 2.09894 0.00000 0.00000 0.00002 0.00002 2.09896 A30 2.09776 -0.00000 0.00000 -0.00002 -0.00002 2.09774 A31 2.10044 0.00001 0.00000 0.00003 0.00003 2.10048 A32 2.09427 -0.00000 0.00000 -0.00002 -0.00002 2.09425 A33 2.08845 -0.00000 0.00000 -0.00001 -0.00001 2.08844 A34 2.10595 -0.00001 0.00000 -0.00004 -0.00004 2.10591 A35 2.08779 0.00000 0.00000 -0.00002 -0.00002 2.08777 A36 2.08912 0.00001 0.00000 0.00006 0.00006 2.08918 D1 1.87570 0.00000 0.00000 -0.00127 -0.00127 1.87443 D2 -2.20101 0.00000 0.00000 -0.00144 -0.00144 -2.20245 D3 -0.29916 -0.00002 0.00000 -0.00172 -0.00172 -0.30088 D4 -1.23869 0.00000 0.00000 -0.00110 -0.00110 -1.23979 D5 0.96779 0.00000 0.00000 -0.00127 -0.00127 0.96652 D6 2.86964 -0.00002 0.00000 -0.00155 -0.00155 2.86809 D7 -3.10094 0.00001 0.00000 0.00040 0.00040 -3.10054 D8 0.04287 0.00000 0.00000 0.00030 0.00030 0.04317 D9 0.01468 0.00001 0.00000 0.00024 0.00024 0.01492 D10 -3.12470 0.00000 0.00000 0.00014 0.00014 -3.12456 D11 3.10376 -0.00000 0.00000 -0.00025 -0.00025 3.10352 D12 -0.06519 -0.00000 0.00000 -0.00022 -0.00022 -0.06541 D13 -0.01063 -0.00000 0.00000 -0.00008 -0.00008 -0.01071 D14 3.10360 -0.00000 0.00000 -0.00005 -0.00005 3.10355 D15 0.03929 -0.00001 0.00000 0.00057 0.00057 0.03986 D16 2.21175 -0.00001 0.00000 0.00039 0.00039 2.21214 D17 -2.08373 -0.00000 0.00000 0.00048 0.00048 -2.08325 D18 -2.16825 0.00001 0.00000 0.00074 0.00074 -2.16752 D19 0.00421 -0.00000 0.00000 0.00055 0.00055 0.00476 D20 1.99191 0.00001 0.00000 0.00064 0.00064 1.99256 D21 2.20776 -0.00000 0.00000 0.00085 0.00085 2.20861 D22 -1.90296 -0.00001 0.00000 0.00067 0.00067 -1.90229 D23 0.08474 0.00000 0.00000 0.00076 0.00076 0.08550 D24 -3.06360 0.00000 0.00000 -0.00011 -0.00011 -3.06371 D25 -0.97848 0.00000 0.00000 -0.00010 -0.00010 -0.97859 D26 1.13819 0.00000 0.00000 -0.00013 -0.00013 1.13806 D27 1.04625 -0.00000 0.00000 -0.00007 -0.00007 1.04617 D28 3.13136 -0.00000 0.00000 -0.00007 -0.00007 3.13130 D29 -1.03515 -0.00000 0.00000 -0.00009 -0.00009 -1.03524 D30 -0.95915 0.00001 0.00000 0.00003 0.00003 -0.95912 D31 1.12596 0.00000 0.00000 0.00004 0.00004 1.12600 D32 -3.04056 0.00000 0.00000 0.00002 0.00002 -3.04054 D33 -0.00812 -0.00001 0.00000 -0.00027 -0.00027 -0.00839 D34 -3.14015 -0.00000 0.00000 -0.00012 -0.00012 -3.14027 D35 3.13126 -0.00000 0.00000 -0.00017 -0.00017 3.13109 D36 -0.00077 0.00000 0.00000 -0.00003 -0.00003 -0.00079 D37 -0.00274 0.00000 0.00000 0.00013 0.00013 -0.00261 D38 -3.13371 0.00000 0.00000 0.00010 0.00010 -3.13361 D39 3.12924 -0.00000 0.00000 -0.00002 -0.00002 3.12923 D40 -0.00173 -0.00000 0.00000 -0.00005 -0.00005 -0.00178 D41 0.00673 0.00000 0.00000 0.00003 0.00003 0.00676 D42 -3.12802 -0.00000 0.00000 0.00002 0.00002 -3.12800 D43 3.13771 0.00000 0.00000 0.00006 0.00006 3.13778 D44 0.00296 0.00000 0.00000 0.00005 0.00005 0.00301 D45 0.00006 -0.00000 0.00000 -0.00006 -0.00006 -0.00000 D46 -3.11416 -0.00000 0.00000 -0.00008 -0.00008 -3.11424 D47 3.13484 -0.00000 0.00000 -0.00005 -0.00005 3.13479 D48 0.02062 -0.00000 0.00000 -0.00007 -0.00007 0.02055 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003142 0.001800 NO RMS Displacement 0.000864 0.001200 YES Predicted change in Energy=-5.177632D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000921 -0.000185 -0.000140 2 6 0 -0.000816 0.002207 1.503854 3 6 0 1.372951 -0.014881 2.234233 4 6 0 2.624502 0.021493 1.354291 5 1 0 3.510556 -0.075255 1.986033 6 1 0 2.639603 -0.793710 0.628742 7 1 0 2.712524 0.957758 0.802211 8 6 0 -0.383202 -1.166688 -0.664895 9 6 0 -0.355270 -1.240674 -2.054809 10 6 0 0.047680 -0.140634 -2.800591 11 6 0 0.418912 1.033023 -2.148107 12 6 0 0.394868 1.102538 -0.762345 13 1 0 0.661073 2.027936 -0.266816 14 1 0 0.722425 1.899775 -2.723274 15 1 0 0.064007 -0.190968 -3.882716 16 1 0 -0.657339 -2.155402 -2.550862 17 1 0 -0.708572 -2.027254 -0.090335 18 1 0 1.412080 0.809924 2.944756 19 1 0 1.395605 -0.927860 2.836247 20 35 0 -1.113274 1.554316 2.185137 21 1 0 -0.597312 -0.836720 1.847684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503996 0.000000 3 C 2.623006 1.555950 0.000000 4 C 2.954285 2.629646 1.530359 0.000000 5 H 4.034971 3.545171 2.152813 1.092497 0.000000 6 H 2.827992 2.893289 2.188283 1.091423 1.765496 7 H 2.987341 2.961013 2.188874 1.090473 1.762216 8 C 1.395983 2.493192 3.579899 3.812502 4.835287 9 C 2.426117 3.786090 4.783848 4.700433 5.712374 10 C 2.804392 4.307088 5.207841 4.891762 5.908261 11 C 2.420235 3.817797 4.605778 4.260823 5.279930 12 C 1.397714 2.550089 3.344361 3.258845 4.318366 13 H 2.150029 2.770731 3.306830 3.241737 4.197416 14 H 3.398313 4.689611 5.354061 4.875692 5.818246 15 H 3.887803 5.390423 6.257907 5.833311 6.806930 16 H 3.403239 4.639723 5.621480 5.546131 6.502444 17 H 2.148934 2.676018 3.712950 4.170575 5.091429 18 H 3.365303 2.173679 1.089348 2.149690 2.471091 19 H 3.294838 2.142496 1.093830 2.146544 2.433684 20 Br 2.903315 2.027498 2.940426 4.124417 4.906623 21 H 2.114220 1.085277 2.169511 3.370468 4.180138 6 7 8 9 10 6 H 0.000000 7 H 1.761547 0.000000 8 C 3.309073 4.031029 0.000000 9 C 4.046046 4.733607 1.392162 0.000000 10 C 4.347976 4.613896 2.408245 1.388758 0.000000 11 C 3.997413 3.737740 2.771648 2.403697 1.393205 12 C 3.251109 2.800058 2.400891 2.779175 2.412563 13 H 3.560659 2.548834 3.384464 3.861824 3.391012 14 H 4.708125 4.156553 3.855195 3.386841 2.150471 15 H 5.229746 5.502977 3.392108 2.149167 1.083418 16 H 4.778485 5.682503 2.146993 1.083532 2.149118 17 H 3.639915 4.627185 1.084693 2.145388 3.387734 18 H 3.072845 2.510679 4.489946 5.685432 5.981151 19 H 2.537440 3.070363 3.934360 5.204406 5.848980 20 Br 4.692512 4.111581 4.007436 5.134557 5.392416 21 H 3.459088 3.907452 2.543182 3.930803 4.744155 11 12 13 14 15 11 C 0.000000 12 C 1.387712 0.000000 13 H 2.141903 1.082948 0.000000 14 H 1.083603 2.141990 2.460564 0.000000 15 H 2.152436 3.394016 4.284245 2.479723 0.000000 16 H 3.389186 3.862656 4.945240 4.286949 2.480559 17 H 3.856286 3.385968 4.283882 4.939805 4.283804 18 H 5.193593 3.855249 3.515930 5.812914 7.030894 19 H 5.444518 4.251335 4.348019 6.273512 6.889167 20 Br 4.625618 3.341593 3.063445 5.251821 6.422682 21 H 4.527139 3.399617 3.776360 5.488512 5.804465 16 17 18 19 20 16 H 0.000000 17 H 2.464395 0.000000 18 H 6.578562 4.664604 0.000000 19 H 5.894267 3.768436 1.741246 0.000000 20 Br 6.033206 4.262535 2.740174 3.588818 0.000000 21 H 4.592356 2.277206 2.820047 2.226496 2.469239 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713153 0.046929 0.288695 2 6 0 -0.684134 0.473894 0.645477 3 6 0 -1.137095 1.905456 0.237509 4 6 0 -0.132270 2.751171 -0.548045 5 1 0 -0.544872 3.751524 -0.698392 6 1 0 0.817028 2.856123 -0.019819 7 1 0 0.080652 2.330009 -1.531111 8 6 0 1.660241 -0.054651 1.309222 9 6 0 2.980073 -0.398157 1.029650 10 6 0 3.368286 -0.655135 -0.278747 11 6 0 2.428430 -0.569453 -1.303611 12 6 0 1.114572 -0.222047 -1.022838 13 1 0 0.386870 -0.183365 -1.823917 14 1 0 2.720514 -0.780784 -2.325483 15 1 0 4.392547 -0.930033 -0.500365 16 1 0 3.698957 -0.472675 1.836927 17 1 0 1.363155 0.134875 2.335077 18 1 0 -2.066995 1.840787 -0.326212 19 1 0 -1.386503 2.430404 1.164164 20 35 0 -2.014610 -0.885557 -0.056287 21 1 0 -0.817549 0.349587 1.715325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470286 0.5871460 0.5032877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8764615856 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000518 -0.000046 0.000100 Ang= 0.06 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) = -2923.82674929 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0015 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 -0.000000537 -0.000000375 -0.000000499 2 6 0.000000146 0.000000534 0.000001560 3 6 -0.000000947 0.000000148 -0.000000889 4 6 0.000000860 -0.000000370 0.000000187 5 1 0.000000237 0.000000481 -0.000000550 6 1 0.000000788 0.000000741 0.000000133 7 1 0.000000389 0.000000593 0.000000035 8 6 -0.000000001 0.000000389 -0.000000220 9 6 0.000000345 -0.000000375 0.000000276 10 6 -0.000000031 -0.000000188 -0.000000306 11 6 -0.000000298 -0.000000119 0.000000059 12 6 -0.000000419 -0.000000068 -0.000000388 13 1 -0.000000276 -0.000000227 -0.000000393 14 1 -0.000000290 -0.000000022 -0.000000068 15 1 -0.000000084 -0.000000137 0.000000017 16 1 0.000000226 -0.000000285 0.000000176 17 1 0.000000494 -0.000000405 0.000000147 18 1 -0.000000678 -0.000000010 0.000000522 19 1 -0.000000150 0.000000124 0.000000134 20 35 -0.000000043 -0.000000259 -0.000000187 21 1 0.000000269 -0.000000172 0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001560 RMS 0.000000427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003063 RMS 0.000000586 Search for a saddle point. Step number 18 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 9 10 11 12 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00502 0.00251 0.00427 0.01756 0.02102 Eigenvalues --- 0.02177 0.02187 0.02199 0.02217 0.02223 Eigenvalues --- 0.02252 0.02308 0.03197 0.03718 0.04737 Eigenvalues --- 0.05325 0.05624 0.05701 0.09402 0.11512 Eigenvalues --- 0.12512 0.12722 0.15945 0.15993 0.15997 Eigenvalues --- 0.15999 0.16000 0.16009 0.16022 0.16049 Eigenvalues --- 0.19280 0.21999 0.22008 0.22362 0.23548 Eigenvalues --- 0.24878 0.25982 0.29340 0.31317 0.32995 Eigenvalues --- 0.34413 0.34535 0.34652 0.34877 0.35153 Eigenvalues --- 0.35348 0.35434 0.35563 0.35571 0.35585 Eigenvalues --- 0.35650 0.42441 0.42514 0.46223 0.46556 Eigenvalues --- 0.47184 0.47433 Eigenvectors required to have negative eigenvalues: D15 D16 D18 D17 D21 1 -0.35152 -0.34294 -0.33673 -0.33136 -0.32943 D19 D22 D20 D23 D1 1 -0.32815 -0.32086 -0.31656 -0.30927 0.07502 RFO step: Lambda0=1.515299162D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003106 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84214 0.00000 0.00000 0.00000 0.00000 2.84214 R2 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R3 2.64130 0.00000 0.00000 0.00000 0.00000 2.64130 R4 2.94032 0.00000 0.00000 0.00000 0.00000 2.94032 R5 3.83142 -0.00000 0.00000 -0.00000 -0.00000 3.83141 R6 2.05088 0.00000 0.00000 0.00000 0.00000 2.05088 R7 2.89196 0.00000 0.00000 0.00001 0.00001 2.89197 R8 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R9 2.06704 0.00000 0.00000 -0.00000 -0.00000 2.06704 R10 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R11 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63080 R14 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R15 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R16 2.04758 -0.00000 0.00000 -0.00000 -0.00000 2.04758 R17 2.63278 -0.00000 0.00000 0.00000 0.00000 2.63278 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62240 0.00000 0.00000 -0.00000 -0.00000 2.62240 R20 2.04771 0.00000 0.00000 0.00000 0.00000 2.04771 R21 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 A1 2.06865 -0.00000 0.00000 0.00000 0.00000 2.06865 A2 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A3 2.06817 -0.00000 0.00000 -0.00000 -0.00000 2.06817 A4 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 A5 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A6 1.89183 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A7 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A8 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A9 1.75558 0.00000 0.00000 -0.00000 -0.00000 1.75558 A10 2.03968 0.00000 0.00000 0.00001 0.00001 2.03969 A11 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A12 1.86064 -0.00000 0.00000 -0.00000 -0.00000 1.86064 A13 1.90463 -0.00000 0.00000 0.00000 0.00000 1.90463 A14 1.89585 -0.00000 0.00000 0.00000 0.00000 1.89585 A15 1.84652 0.00000 0.00000 -0.00000 -0.00000 1.84652 A16 1.90570 0.00000 0.00000 0.00000 0.00000 1.90570 A17 1.95606 0.00000 0.00000 0.00001 0.00001 1.95606 A18 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A19 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88288 A20 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A21 1.87928 -0.00000 0.00000 -0.00000 -0.00000 1.87928 A22 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A23 2.08617 -0.00000 0.00000 -0.00000 -0.00000 2.08617 A24 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A25 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A26 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A27 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A28 2.08644 -0.00000 0.00000 -0.00000 -0.00000 2.08644 A29 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A30 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A31 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A32 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A33 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A34 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A35 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A36 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 D1 1.87443 -0.00000 0.00000 0.00002 0.00002 1.87445 D2 -2.20245 0.00000 0.00000 0.00003 0.00003 -2.20242 D3 -0.30088 -0.00000 0.00000 0.00002 0.00002 -0.30085 D4 -1.23979 -0.00000 0.00000 0.00001 0.00001 -1.23977 D5 0.96652 0.00000 0.00000 0.00002 0.00002 0.96653 D6 2.86809 -0.00000 0.00000 0.00002 0.00002 2.86810 D7 -3.10054 -0.00000 0.00000 -0.00001 -0.00001 -3.10055 D8 0.04317 -0.00000 0.00000 -0.00001 -0.00001 0.04316 D9 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D10 -3.12456 -0.00000 0.00000 -0.00001 -0.00001 -3.12456 D11 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D12 -0.06541 0.00000 0.00000 0.00001 0.00001 -0.06540 D13 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D14 3.10355 0.00000 0.00000 0.00000 0.00000 3.10355 D15 0.03986 0.00000 0.00000 -0.00006 -0.00006 0.03980 D16 2.21214 0.00000 0.00000 -0.00005 -0.00005 2.21209 D17 -2.08325 -0.00000 0.00000 -0.00006 -0.00006 -2.08331 D18 -2.16752 -0.00000 0.00000 -0.00006 -0.00006 -2.16758 D19 0.00476 0.00000 0.00000 -0.00005 -0.00005 0.00471 D20 1.99256 -0.00000 0.00000 -0.00006 -0.00006 1.99249 D21 2.20861 0.00000 0.00000 -0.00006 -0.00006 2.20855 D22 -1.90229 0.00000 0.00000 -0.00005 -0.00005 -1.90234 D23 0.08550 -0.00000 0.00000 -0.00006 -0.00006 0.08544 D24 -3.06371 0.00000 0.00000 0.00003 0.00003 -3.06368 D25 -0.97859 0.00000 0.00000 0.00002 0.00002 -0.97856 D26 1.13806 0.00000 0.00000 0.00003 0.00003 1.13809 D27 1.04617 -0.00000 0.00000 0.00002 0.00002 1.04619 D28 3.13130 -0.00000 0.00000 0.00002 0.00002 3.13132 D29 -1.03524 0.00000 0.00000 0.00002 0.00002 -1.03522 D30 -0.95912 0.00000 0.00000 0.00003 0.00003 -0.95910 D31 1.12600 0.00000 0.00000 0.00002 0.00002 1.12603 D32 -3.04054 0.00000 0.00000 0.00003 0.00003 -3.04051 D33 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D34 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D35 3.13109 0.00000 0.00000 0.00000 0.00000 3.13109 D36 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00079 D37 -0.00261 0.00000 0.00000 0.00001 0.00001 -0.00260 D38 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D39 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D40 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D41 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D42 -3.12800 -0.00000 0.00000 -0.00000 -0.00000 -3.12800 D43 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13777 D44 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D45 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D46 -3.11424 -0.00000 0.00000 -0.00000 -0.00000 -3.11424 D47 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D48 0.02055 0.00000 0.00000 -0.00000 -0.00000 0.02055 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-7.764824D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.556 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0275 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0853 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0893 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0938 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.5248 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.9596 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9988 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.7064 -DE/DX = 0.0 ! ! A6 A(1,2,21) 108.3937 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.5796 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.1515 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.5873 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8651 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.2426 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.6069 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.127 -DE/DX = 0.0 ! ! A14 A(4,3,19) 108.6242 -DE/DX = 0.0 ! ! A15 A(18,3,19) 105.798 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1888 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.0738 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1804 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8811 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6573 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.675 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9531 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5287 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.518 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9915 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7584 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2477 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.544 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2613 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1918 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3485 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9919 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6585 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6599 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6204 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7012 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 107.397 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -126.1911 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) -17.239 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -71.0346 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 55.3773 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) 164.3294 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -177.6478 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.4736 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8548 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0239 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.8184 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.7477 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6136 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8203 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 2.2836 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) 126.7462 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) -119.3617 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -124.1896 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) 0.2729 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 114.165 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 126.5441 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) -108.9933 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 4.8988 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -175.5376 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -56.0688 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 65.2061 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 59.9413 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 179.4101 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -59.315 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -54.9536 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 64.5152 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -174.2099 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4804 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9241 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3982 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0454 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1495 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5428 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2914 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1019 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3876 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2212 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7813 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1725 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0001 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4328 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.61 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000921 -0.000185 -0.000140 2 6 0 -0.000816 0.002207 1.503854 3 6 0 1.372951 -0.014881 2.234233 4 6 0 2.624502 0.021493 1.354291 5 1 0 3.510556 -0.075255 1.986033 6 1 0 2.639603 -0.793710 0.628742 7 1 0 2.712524 0.957758 0.802211 8 6 0 -0.383202 -1.166688 -0.664895 9 6 0 -0.355270 -1.240674 -2.054809 10 6 0 0.047680 -0.140634 -2.800591 11 6 0 0.418912 1.033023 -2.148107 12 6 0 0.394868 1.102538 -0.762345 13 1 0 0.661073 2.027936 -0.266816 14 1 0 0.722425 1.899775 -2.723274 15 1 0 0.064007 -0.190968 -3.882716 16 1 0 -0.657339 -2.155402 -2.550862 17 1 0 -0.708572 -2.027254 -0.090335 18 1 0 1.412080 0.809924 2.944756 19 1 0 1.395605 -0.927860 2.836247 20 35 0 -1.113274 1.554316 2.185137 21 1 0 -0.597312 -0.836720 1.847684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503996 0.000000 3 C 2.623006 1.555950 0.000000 4 C 2.954285 2.629646 1.530359 0.000000 5 H 4.034971 3.545171 2.152813 1.092497 0.000000 6 H 2.827992 2.893289 2.188283 1.091423 1.765496 7 H 2.987341 2.961013 2.188874 1.090473 1.762216 8 C 1.395983 2.493192 3.579899 3.812502 4.835287 9 C 2.426117 3.786090 4.783848 4.700433 5.712374 10 C 2.804392 4.307088 5.207841 4.891762 5.908261 11 C 2.420235 3.817797 4.605778 4.260823 5.279930 12 C 1.397714 2.550089 3.344361 3.258845 4.318366 13 H 2.150029 2.770731 3.306830 3.241737 4.197416 14 H 3.398313 4.689611 5.354061 4.875692 5.818246 15 H 3.887803 5.390423 6.257907 5.833311 6.806930 16 H 3.403239 4.639723 5.621480 5.546131 6.502444 17 H 2.148934 2.676018 3.712950 4.170575 5.091429 18 H 3.365303 2.173679 1.089348 2.149690 2.471091 19 H 3.294838 2.142496 1.093830 2.146544 2.433684 20 Br 2.903315 2.027498 2.940426 4.124417 4.906623 21 H 2.114220 1.085277 2.169511 3.370468 4.180138 6 7 8 9 10 6 H 0.000000 7 H 1.761547 0.000000 8 C 3.309073 4.031029 0.000000 9 C 4.046046 4.733607 1.392162 0.000000 10 C 4.347976 4.613896 2.408245 1.388758 0.000000 11 C 3.997413 3.737740 2.771648 2.403697 1.393205 12 C 3.251109 2.800058 2.400891 2.779175 2.412563 13 H 3.560659 2.548834 3.384464 3.861824 3.391012 14 H 4.708125 4.156553 3.855195 3.386841 2.150471 15 H 5.229746 5.502977 3.392108 2.149167 1.083418 16 H 4.778485 5.682503 2.146993 1.083532 2.149118 17 H 3.639915 4.627185 1.084693 2.145388 3.387734 18 H 3.072845 2.510679 4.489946 5.685432 5.981151 19 H 2.537440 3.070363 3.934360 5.204406 5.848980 20 Br 4.692512 4.111581 4.007436 5.134557 5.392416 21 H 3.459088 3.907452 2.543182 3.930803 4.744155 11 12 13 14 15 11 C 0.000000 12 C 1.387712 0.000000 13 H 2.141903 1.082948 0.000000 14 H 1.083603 2.141990 2.460564 0.000000 15 H 2.152436 3.394016 4.284245 2.479723 0.000000 16 H 3.389186 3.862656 4.945240 4.286949 2.480559 17 H 3.856286 3.385968 4.283882 4.939805 4.283804 18 H 5.193593 3.855249 3.515930 5.812914 7.030894 19 H 5.444518 4.251335 4.348019 6.273512 6.889167 20 Br 4.625618 3.341593 3.063445 5.251821 6.422682 21 H 4.527139 3.399617 3.776360 5.488512 5.804465 16 17 18 19 20 16 H 0.000000 17 H 2.464395 0.000000 18 H 6.578562 4.664604 0.000000 19 H 5.894267 3.768436 1.741246 0.000000 20 Br 6.033206 4.262535 2.740174 3.588818 0.000000 21 H 4.592356 2.277206 2.820047 2.226496 2.469239 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713153 0.046929 0.288695 2 6 0 -0.684134 0.473894 0.645477 3 6 0 -1.137095 1.905456 0.237509 4 6 0 -0.132270 2.751171 -0.548045 5 1 0 -0.544872 3.751524 -0.698392 6 1 0 0.817028 2.856123 -0.019819 7 1 0 0.080652 2.330009 -1.531111 8 6 0 1.660241 -0.054651 1.309222 9 6 0 2.980073 -0.398157 1.029650 10 6 0 3.368286 -0.655135 -0.278747 11 6 0 2.428430 -0.569453 -1.303611 12 6 0 1.114572 -0.222047 -1.022838 13 1 0 0.386870 -0.183365 -1.823917 14 1 0 2.720514 -0.780784 -2.325483 15 1 0 4.392547 -0.930033 -0.500365 16 1 0 3.698957 -0.472675 1.836927 17 1 0 1.363155 0.134875 2.335077 18 1 0 -2.066995 1.840787 -0.326212 19 1 0 -1.386503 2.430404 1.164164 20 35 0 -2.014610 -0.885557 -0.056287 21 1 0 -0.817549 0.349587 1.715325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470286 0.5871460 0.5032877 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.79894 -62.45335 -56.27308 -56.26929 -56.26925 Alpha occ. eigenvalues -- -10.24099 -10.19558 -10.18522 -10.18507 -10.18340 Alpha occ. eigenvalues -- -10.18292 -10.18237 -10.18168 -10.16642 -8.67172 Alpha occ. eigenvalues -- -6.50244 -6.49038 -6.49026 -2.61272 -2.60935 Alpha occ. eigenvalues -- -2.60927 -2.59967 -2.59967 -0.87765 -0.82774 Alpha occ. eigenvalues -- -0.76239 -0.75995 -0.75432 -0.67965 -0.62630 Alpha occ. eigenvalues -- -0.61980 -0.57712 -0.52226 -0.48798 -0.46764 Alpha occ. eigenvalues -- -0.45799 -0.45215 -0.43334 -0.43280 -0.39390 Alpha occ. eigenvalues -- -0.38368 -0.37908 -0.36360 -0.35739 -0.34968 Alpha occ. eigenvalues -- -0.33511 -0.28212 -0.27497 -0.26666 -0.25592 Alpha virt. eigenvalues -- -0.04757 -0.02380 -0.00677 -0.00344 0.00902 Alpha virt. eigenvalues -- 0.01429 0.02417 0.03219 0.03520 0.04309 Alpha virt. eigenvalues -- 0.05248 0.05469 0.05906 0.06232 0.06987 Alpha virt. eigenvalues -- 0.07938 0.08320 0.09156 0.09462 0.09638 Alpha virt. eigenvalues -- 0.10598 0.11266 0.11515 0.12654 0.12911 Alpha virt. eigenvalues -- 0.13595 0.14197 0.14501 0.14619 0.15366 Alpha virt. eigenvalues -- 0.15731 0.15907 0.17145 0.17727 0.17934 Alpha virt. eigenvalues -- 0.18628 0.19083 0.19464 0.19741 0.20026 Alpha virt. eigenvalues -- 0.20493 0.21441 0.22141 0.22281 0.22709 Alpha virt. eigenvalues -- 0.22994 0.23364 0.23770 0.24261 0.25139 Alpha virt. eigenvalues -- 0.25937 0.26527 0.27849 0.28340 0.29062 Alpha virt. eigenvalues -- 0.30139 0.31535 0.31747 0.32408 0.33021 Alpha virt. eigenvalues -- 0.33655 0.34388 0.36377 0.36907 0.39371 Alpha virt. eigenvalues -- 0.39573 0.40017 0.40877 0.42544 0.44738 Alpha virt. eigenvalues -- 0.47262 0.48873 0.49205 0.49515 0.50243 Alpha virt. eigenvalues -- 0.51084 0.51531 0.51866 0.52124 0.53282 Alpha virt. eigenvalues -- 0.54405 0.55169 0.55486 0.55939 0.57523 Alpha virt. eigenvalues -- 0.58748 0.59292 0.60481 0.61068 0.62333 Alpha virt. eigenvalues -- 0.63148 0.63380 0.63661 0.64664 0.65514 Alpha virt. eigenvalues -- 0.66974 0.67453 0.68133 0.68549 0.69672 Alpha virt. eigenvalues -- 0.70626 0.71297 0.72153 0.73498 0.73885 Alpha virt. eigenvalues -- 0.75653 0.76455 0.77221 0.77684 0.78615 Alpha virt. eigenvalues -- 0.80143 0.80613 0.81429 0.81987 0.82629 Alpha virt. eigenvalues -- 0.82846 0.83894 0.84994 0.86336 0.88570 Alpha virt. eigenvalues -- 0.89698 0.92726 0.94157 0.95886 0.97552 Alpha virt. eigenvalues -- 1.02674 1.04042 1.06124 1.06424 1.08324 Alpha virt. eigenvalues -- 1.10491 1.12017 1.15333 1.18533 1.19427 Alpha virt. eigenvalues -- 1.20838 1.21383 1.22509 1.23828 1.25635 Alpha virt. eigenvalues -- 1.25763 1.26953 1.30529 1.30811 1.32148 Alpha virt. eigenvalues -- 1.33109 1.33407 1.34408 1.35638 1.36640 Alpha virt. eigenvalues -- 1.40139 1.41233 1.41778 1.47010 1.50417 Alpha virt. eigenvalues -- 1.51736 1.52309 1.54237 1.55980 1.57460 Alpha virt. eigenvalues -- 1.60515 1.61611 1.62640 1.68079 1.71024 Alpha virt. eigenvalues -- 1.73325 1.77281 1.77667 1.79027 1.79435 Alpha virt. eigenvalues -- 1.85313 1.88122 1.89618 1.91387 1.92774 Alpha virt. eigenvalues -- 1.94214 1.95978 1.97853 1.99263 2.00515 Alpha virt. eigenvalues -- 2.02754 2.04567 2.08160 2.11553 2.13855 Alpha virt. eigenvalues -- 2.18599 2.19581 2.22163 2.22609 2.23557 Alpha virt. eigenvalues -- 2.28558 2.32307 2.32996 2.33585 2.34402 Alpha virt. eigenvalues -- 2.36323 2.37258 2.42601 2.46944 2.49058 Alpha virt. eigenvalues -- 2.52444 2.59239 2.64662 2.66229 2.66961 Alpha virt. eigenvalues -- 2.67653 2.72867 2.74040 2.75441 2.76558 Alpha virt. eigenvalues -- 2.78358 2.81364 2.83495 2.83924 2.84189 Alpha virt. eigenvalues -- 2.84825 2.86433 2.89964 2.90236 2.92035 Alpha virt. eigenvalues -- 2.96643 2.99085 3.03293 3.07354 3.11374 Alpha virt. eigenvalues -- 3.11980 3.13456 3.15642 3.16924 3.20888 Alpha virt. eigenvalues -- 3.22122 3.25342 3.27620 3.28134 3.29606 Alpha virt. eigenvalues -- 3.29843 3.30317 3.32354 3.34037 3.37603 Alpha virt. eigenvalues -- 3.39167 3.39598 3.42311 3.42934 3.46413 Alpha virt. eigenvalues -- 3.47154 3.48035 3.51569 3.53295 3.53616 Alpha virt. eigenvalues -- 3.56173 3.57513 3.58448 3.58995 3.59906 Alpha virt. eigenvalues -- 3.61477 3.64447 3.65007 3.66819 3.67827 Alpha virt. eigenvalues -- 3.69247 3.72520 3.74624 3.75487 3.76050 Alpha virt. eigenvalues -- 3.78481 3.81390 3.86289 3.89070 3.91707 Alpha virt. eigenvalues -- 3.91899 3.94183 3.95794 3.98077 3.99448 Alpha virt. eigenvalues -- 4.08275 4.12637 4.21629 4.24205 4.25052 Alpha virt. eigenvalues -- 4.26974 4.40333 4.45567 4.53343 4.58910 Alpha virt. eigenvalues -- 4.67970 4.82613 4.88884 5.29234 6.25563 Alpha virt. eigenvalues -- 6.26307 6.33126 6.38295 6.41289 6.90548 Alpha virt. eigenvalues -- 7.62470 7.66682 7.79635 23.65333 23.87968 Alpha virt. eigenvalues -- 23.93279 24.00214 24.01506 24.04267 24.08921 Alpha virt. eigenvalues -- 24.10986 24.15032 48.11300 289.83284 289.87376 Alpha virt. eigenvalues -- 290.034771020.94732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.590767 -3.144087 0.440854 -0.302766 0.009111 -0.005238 2 C -3.144087 8.311179 -0.535911 0.278770 0.003030 0.003605 3 C 0.440854 -0.535911 5.757461 -0.094578 -0.007887 -0.065325 4 C -0.302766 0.278770 -0.094578 5.360862 0.371288 0.445609 5 H 0.009111 0.003030 -0.007887 0.371288 0.573261 -0.027999 6 H -0.005238 0.003605 -0.065325 0.445609 -0.027999 0.552488 7 H -0.018854 0.007781 -0.052895 0.429633 -0.028582 -0.032217 8 C -1.132550 0.329190 -0.092201 0.141696 -0.000617 -0.009154 9 C 0.570808 -0.410259 0.024981 -0.003046 -0.000048 -0.008535 10 C -0.891234 0.083022 -0.003271 0.005839 -0.000008 0.001830 11 C 0.283218 -0.292681 0.052919 -0.041049 0.000580 0.002412 12 C -1.576158 1.087292 0.094498 -0.130045 0.002304 0.016668 13 H -0.012440 -0.004351 0.017830 -0.010744 0.000073 0.000147 14 H 0.038814 0.000751 0.000503 -0.000232 -0.000001 -0.000013 15 H -0.001768 0.001016 -0.000134 -0.000010 -0.000000 0.000002 16 H 0.013371 0.002386 0.000930 -0.000295 0.000000 -0.000011 17 H -0.098191 0.006496 -0.000593 0.000279 -0.000007 -0.000052 18 H 0.040922 -0.053943 0.419400 -0.038116 -0.005542 0.007171 19 H -0.011769 -0.030035 0.420701 -0.038331 -0.007054 -0.005807 20 Br -0.106949 0.306508 -0.109181 0.019053 -0.000974 -0.001042 21 H -0.225095 0.451496 -0.025445 0.015793 -0.000205 -0.000295 7 8 9 10 11 12 1 C -0.018854 -1.132550 0.570808 -0.891234 0.283218 -1.576158 2 C 0.007781 0.329190 -0.410259 0.083022 -0.292681 1.087292 3 C -0.052895 -0.092201 0.024981 -0.003271 0.052919 0.094498 4 C 0.429633 0.141696 -0.003046 0.005839 -0.041049 -0.130045 5 H -0.028582 -0.000617 -0.000048 -0.000008 0.000580 0.002304 6 H -0.032217 -0.009154 -0.008535 0.001830 0.002412 0.016668 7 H 0.564127 -0.002022 0.000134 -0.000297 -0.001157 0.015478 8 C -0.002022 9.324083 -0.271125 0.398001 -0.981264 -1.898250 9 C 0.000134 -0.271125 5.833094 0.193787 0.467493 -0.611939 10 C -0.000297 0.398001 0.193787 5.393166 0.173637 0.427749 11 C -0.001157 -0.981264 0.467493 0.173637 6.000282 0.190940 12 C 0.015478 -1.898250 -0.611939 0.427749 0.190940 8.936937 13 H -0.000936 0.050399 -0.012234 0.015329 -0.102835 0.398193 14 H -0.000015 -0.002967 0.023115 -0.078644 0.426865 -0.072336 15 H -0.000000 0.021762 -0.067933 0.431873 -0.077828 0.029789 16 H 0.000001 -0.039310 0.408560 -0.063217 0.023104 -0.008823 17 H -0.000027 0.437495 -0.032901 0.024836 -0.006193 -0.005113 18 H -0.006861 -0.005424 0.000910 -0.000596 -0.000788 -0.006095 19 H 0.007910 0.013937 -0.002639 -0.000186 -0.000349 -0.015573 20 Br 0.000197 -0.059160 -0.022236 -0.000138 0.008132 0.051529 21 H -0.000559 0.238119 0.025656 0.002204 -0.011705 -0.150739 13 14 15 16 17 18 1 C -0.012440 0.038814 -0.001768 0.013371 -0.098191 0.040922 2 C -0.004351 0.000751 0.001016 0.002386 0.006496 -0.053943 3 C 0.017830 0.000503 -0.000134 0.000930 -0.000593 0.419400 4 C -0.010744 -0.000232 -0.000010 -0.000295 0.000279 -0.038116 5 H 0.000073 -0.000001 -0.000000 0.000000 -0.000007 -0.005542 6 H 0.000147 -0.000013 0.000002 -0.000011 -0.000052 0.007171 7 H -0.000936 -0.000015 -0.000000 0.000001 -0.000027 -0.006861 8 C 0.050399 -0.002967 0.021762 -0.039310 0.437495 -0.005424 9 C -0.012234 0.023115 -0.067933 0.408560 -0.032901 0.000910 10 C 0.015329 -0.078644 0.431873 -0.063217 0.024836 -0.000596 11 C -0.102835 0.426865 -0.077828 0.023104 -0.006193 -0.000788 12 C 0.398193 -0.072336 0.029789 -0.008823 -0.005113 -0.006095 13 H 0.558085 -0.005556 -0.000417 0.000095 -0.000372 -0.000414 14 H -0.005556 0.588452 -0.005521 -0.000421 0.000103 -0.000003 15 H -0.000417 -0.005521 0.589408 -0.005680 -0.000426 0.000000 16 H 0.000095 -0.000421 -0.005680 0.589599 -0.006303 -0.000001 17 H -0.000372 0.000103 -0.000426 -0.006303 0.591671 -0.000031 18 H -0.000414 -0.000003 0.000000 -0.000001 -0.000031 0.558155 19 H -0.000187 -0.000001 0.000000 -0.000003 -0.000154 -0.037352 20 Br 0.002500 0.000364 -0.000108 -0.000006 0.001314 -0.006125 21 H 0.000020 0.000028 -0.000005 -0.000085 0.007291 0.003745 19 20 21 1 C -0.011769 -0.106949 -0.225095 2 C -0.030035 0.306508 0.451496 3 C 0.420701 -0.109181 -0.025445 4 C -0.038331 0.019053 0.015793 5 H -0.007054 -0.000974 -0.000205 6 H -0.005807 -0.001042 -0.000295 7 H 0.007910 0.000197 -0.000559 8 C 0.013937 -0.059160 0.238119 9 C -0.002639 -0.022236 0.025656 10 C -0.000186 -0.000138 0.002204 11 C -0.000349 0.008132 -0.011705 12 C -0.015573 0.051529 -0.150739 13 H -0.000187 0.002500 0.000020 14 H -0.000001 0.000364 0.000028 15 H 0.000000 -0.000108 -0.000005 16 H -0.000003 -0.000006 -0.000085 17 H -0.000154 0.001314 0.007291 18 H -0.037352 -0.006125 0.003745 19 H 0.603373 0.009309 -0.016128 20 Br 0.009309 35.034731 -0.032373 21 H -0.016128 -0.032373 0.591670 Mulliken charges: 1 1 C 1.539234 2 C -0.401255 3 C -0.242656 4 C -0.409609 5 H 0.119277 6 H 0.125758 7 H 0.119159 8 C -0.460637 9 C -0.105642 10 C -0.113682 11 C -0.113733 12 C -0.776304 13 H 0.107814 14 H 0.086717 15 H 0.085978 16 H 0.086108 17 H 0.080880 18 H 0.130988 19 H 0.110339 20 Br -0.095345 21 H 0.126611 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.539234 2 C -0.274644 3 C -0.001329 4 C -0.045415 8 C -0.379757 9 C -0.019534 10 C -0.027705 11 C -0.027016 12 C -0.668490 20 Br -0.095345 Electronic spatial extent (au): = 2273.1449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7362 Y= 1.6492 Z= 0.4739 Tot= 2.4411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1528 YY= -75.6520 ZZ= -68.8403 XY= -4.1044 XZ= 0.0271 YZ= 1.6240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6044 YY= -3.1037 ZZ= 3.7081 XY= -4.1044 XZ= 0.0271 YZ= 1.6240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4987 YYY= -19.0017 ZZZ= 0.5599 XYY= -31.3785 XXY= -16.4647 XXZ= -1.2435 XZZ= -14.8465 YZZ= -9.4534 YYZ= -1.6676 XYZ= 0.7424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1682.6766 YYYY= -737.7393 ZZZZ= -366.3040 XXXY= 17.4092 XXXZ= 14.6632 YYYX= 58.6744 YYYZ= 4.7033 ZZZX= 1.1383 ZZZY= 10.0121 XXYY= -425.5319 XXZZ= -340.2506 YYZZ= -194.5558 XXYZ= 10.5358 YYXZ= 2.0880 ZZXY= 10.2165 N-N= 7.448764615856D+02 E-N=-8.453765004500D+03 KE= 2.919403938946D+03 B after Tr= -0.007021 -0.008848 0.000266 Rot= 0.999993 -0.002001 0.000749 -0.003029 Ang= -0.42 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 C,9,B9,8,A8,1,D7,0 C,10,B10,9,A9,8,D8,0 C,1,B11,8,A10,9,D9,0 H,12,B12,1,A11,8,D10,0 H,11,B13,12,A12,1,D11,0 H,10,B14,9,A13,8,D12,0 H,9,B15,10,A14,11,D13,0 H,8,B16,9,A15,10,D14,0 H,3,B17,4,A16,5,D15,0 H,3,B18,4,A17,5,D16,0 Br,2,B19,1,A18,8,D17,0 H,2,B20,1,A19,8,D18,0 Variables: B1=1.50399613 B2=1.55595038 B3=1.53035944 B4=1.09249746 B5=1.09142335 B6=1.09047316 B7=1.39598273 B8=1.39216217 B9=1.3887578 B10=1.39320464 B11=1.39771366 B12=1.08294751 B13=1.08360308 B14=1.08341814 B15=1.08353226 B16=1.08469324 B17=1.08934753 B18=1.09382983 B19=2.02749789 B20=1.0852767 A1=117.99881304 A2=116.8651003 A3=109.18875312 A4=112.07378572 A5=112.18043483 A6=118.52479476 A7=120.95313156 A8=119.99152098 A9=119.54403557 A10=118.49759399 A11=119.62039251 A12=119.65851501 A13=120.26133501 A14=120.24771929 A15=119.51802768 A16=109.12700441 A17=108.62423989 A18=109.70639571 A19=108.39367425 D1=2.28362527 D2=-175.53757739 D3=-56.0688309 D4=65.20610442 D5=107.39696053 D6=-177.64777433 D7=-0.48044227 D8=-0.14949885 D9=0.85482388 D10=177.82026553 D11=179.6100063 D12=-179.54279263 D13=179.2914163 D14=179.39824591 D15=59.94131067 D16=-54.95356913 D17=-126.19106837 D18=-17.23903597 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FTS\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Aug -2025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C 9H11Br 1-bromo-1-phenylpropane\\0,1\C,-0.0009209413,-0.0001847065,-0.0 00139833\C,-0.000816212,0.0022074402,1.5038543956\C,1.3729511979,-0.01 48814081,2.2342328376\C,2.6245018601,0.0214933367,1.354290895\H,3.5105 563988,-0.0752548568,1.9860328138\H,2.6396030412,-0.7937095151,0.62874 20047\H,2.7125243012,0.9577581101,0.8022111556\C,-0.3832021965,-1.1666 87808,-0.6648949316\C,-0.355270452,-1.2406738307,-2.0548090947\C,0.047 6803268,-0.1406336603,-2.8005909202\C,0.4189115731,1.0330233323,-2.148 1065919\C,0.3948684918,1.10253804,-0.7623450261\H,0.6610725109,2.02793 62709,-0.2668161696\H,0.7224247227,1.899774896,-2.7232736412\H,0.06400 73977,-0.1909682537,-3.8827160137\H,-0.6573385875,-2.1554022951,-2.550 8623529\H,-0.7085722126,-2.027254403,-0.0903351751\H,1.4120804161,0.80 99235902,2.9447563507\H,1.3956051919,-0.9278599413,2.8362466942\Br,-1. 11327367,1.5543157026,2.1851370511\H,-0.5973122969,-0.8367201176,1.847 6835535\\Version=ES64L-G16RevC.01\State=1-A\HF=-2923.8267493\RMSD=7.59 5e-09\RMSF=4.268e-07\Dipole=0.6031609,-0.6279561,-0.4052325\Quadrupole =-3.1006267,1.7510573,1.3495694,2.1592006,1.6866942,-1.6048422\PG=C01 [X(C9H11Br1)]\\@ The archive entry for this job was punched. Sometimes the fool who rushes in gets the job done. -- Al Bernstein Job cpu time: 0 days 3 hours 27 minutes 40.0 seconds. Elapsed time: 0 days 0 hours 13 minutes 7.6 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 21:06:34 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 ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.chk" ------------------------------- C9H11Br 1-bromo-1-phenylpropane ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0009209413,-0.0001847065,-0.000139833 C,0,-0.000816212,0.0022074402,1.5038543956 C,0,1.3729511979,-0.0148814081,2.2342328376 C,0,2.6245018601,0.0214933367,1.354290895 H,0,3.5105563988,-0.0752548568,1.9860328138 H,0,2.6396030412,-0.7937095151,0.6287420047 H,0,2.7125243012,0.9577581101,0.8022111556 C,0,-0.3832021965,-1.166687808,-0.6648949316 C,0,-0.355270452,-1.2406738307,-2.0548090947 C,0,0.0476803268,-0.1406336603,-2.8005909202 C,0,0.4189115731,1.0330233323,-2.1481065919 C,0,0.3948684918,1.10253804,-0.7623450261 H,0,0.6610725109,2.0279362709,-0.2668161696 H,0,0.7224247227,1.899774896,-2.7232736412 H,0,0.0640073977,-0.1909682537,-3.8827160137 H,0,-0.6573385875,-2.1554022951,-2.5508623529 H,0,-0.7085722126,-2.027254403,-0.0903351751 H,0,1.4120804161,0.8099235902,2.9447563507 H,0,1.3956051919,-0.9278599413,2.8362466942 Br,0,-1.11327367,1.5543157026,2.1851370511 H,0,-0.5973122969,-0.8367201176,1.8476835535 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.396 calculate D2E/DX2 analytically ! ! R3 R(1,12) 1.3977 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.556 calculate D2E/DX2 analytically ! ! R5 R(2,20) 2.0275 calculate D2E/DX2 analytically ! ! R6 R(2,21) 1.0853 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5304 calculate D2E/DX2 analytically ! ! R8 R(3,18) 1.0893 calculate D2E/DX2 analytically ! ! R9 R(3,19) 1.0938 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.0925 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0914 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.0905 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.3922 calculate D2E/DX2 analytically ! ! R14 R(8,17) 1.0847 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.3888 calculate D2E/DX2 analytically ! ! R16 R(9,16) 1.0835 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.3932 calculate D2E/DX2 analytically ! ! R18 R(10,15) 1.0834 calculate D2E/DX2 analytically ! ! R19 R(11,12) 1.3877 calculate D2E/DX2 analytically ! ! R20 R(11,14) 1.0836 calculate D2E/DX2 analytically ! ! R21 R(12,13) 1.0829 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 118.5248 calculate D2E/DX2 analytically ! ! A2 A(2,1,12) 122.9596 calculate D2E/DX2 analytically ! ! A3 A(8,1,12) 118.4976 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.9988 calculate D2E/DX2 analytically ! ! A5 A(1,2,20) 109.7064 calculate D2E/DX2 analytically ! ! A6 A(1,2,21) 108.3937 calculate D2E/DX2 analytically ! ! A7 A(3,2,20) 109.5796 calculate D2E/DX2 analytically ! ! A8 A(3,2,21) 109.1515 calculate D2E/DX2 analytically ! ! A9 A(20,2,21) 100.5873 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 116.8651 calculate D2E/DX2 analytically ! ! A11 A(2,3,18) 109.2426 calculate D2E/DX2 analytically ! ! A12 A(2,3,19) 106.6069 calculate D2E/DX2 analytically ! ! A13 A(4,3,18) 109.127 calculate D2E/DX2 analytically ! ! A14 A(4,3,19) 108.6242 calculate D2E/DX2 analytically ! ! A15 A(18,3,19) 105.798 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.1888 calculate D2E/DX2 analytically ! ! A17 A(3,4,6) 112.0738 calculate D2E/DX2 analytically ! ! A18 A(3,4,7) 112.1804 calculate D2E/DX2 analytically ! ! A19 A(5,4,6) 107.8811 calculate D2E/DX2 analytically ! ! A20 A(5,4,7) 107.6573 calculate D2E/DX2 analytically ! ! A21 A(6,4,7) 107.675 calculate D2E/DX2 analytically ! ! A22 A(1,8,9) 120.9531 calculate D2E/DX2 analytically ! ! A23 A(1,8,17) 119.5287 calculate D2E/DX2 analytically ! ! A24 A(9,8,17) 119.518 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.9915 calculate D2E/DX2 analytically ! ! A26 A(8,9,16) 119.7584 calculate D2E/DX2 analytically ! ! A27 A(10,9,16) 120.2477 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.544 calculate D2E/DX2 analytically ! ! A29 A(9,10,15) 120.2613 calculate D2E/DX2 analytically ! ! A30 A(11,10,15) 120.1918 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 120.3485 calculate D2E/DX2 analytically ! ! A32 A(10,11,14) 119.9919 calculate D2E/DX2 analytically ! ! A33 A(12,11,14) 119.6585 calculate D2E/DX2 analytically ! ! A34 A(1,12,11) 120.6599 calculate D2E/DX2 analytically ! ! A35 A(1,12,13) 119.6204 calculate D2E/DX2 analytically ! ! A36 A(11,12,13) 119.7012 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 107.397 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,20) -126.1911 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,21) -17.239 calculate D2E/DX2 analytically ! ! D4 D(12,1,2,3) -71.0346 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,20) 55.3773 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,21) 164.3294 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,9) -177.6478 calculate D2E/DX2 analytically ! ! D8 D(2,1,8,17) 2.4736 calculate D2E/DX2 analytically ! ! D9 D(12,1,8,9) 0.8548 calculate D2E/DX2 analytically ! ! D10 D(12,1,8,17) -179.0239 calculate D2E/DX2 analytically ! ! D11 D(2,1,12,11) 177.8184 calculate D2E/DX2 analytically ! ! D12 D(2,1,12,13) -3.7477 calculate D2E/DX2 analytically ! ! D13 D(8,1,12,11) -0.6136 calculate D2E/DX2 analytically ! ! D14 D(8,1,12,13) 177.8203 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) 2.2836 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,18) 126.7462 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,19) -119.3617 calculate D2E/DX2 analytically ! ! D18 D(20,2,3,4) -124.1896 calculate D2E/DX2 analytically ! ! D19 D(20,2,3,18) 0.2729 calculate D2E/DX2 analytically ! ! D20 D(20,2,3,19) 114.165 calculate D2E/DX2 analytically ! ! D21 D(21,2,3,4) 126.5441 calculate D2E/DX2 analytically ! ! D22 D(21,2,3,18) -108.9933 calculate D2E/DX2 analytically ! ! D23 D(21,2,3,19) 4.8988 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,5) -175.5376 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,6) -56.0688 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,7) 65.2061 calculate D2E/DX2 analytically ! ! D27 D(18,3,4,5) 59.9413 calculate D2E/DX2 analytically ! ! D28 D(18,3,4,6) 179.4101 calculate D2E/DX2 analytically ! ! D29 D(18,3,4,7) -59.315 calculate D2E/DX2 analytically ! ! D30 D(19,3,4,5) -54.9536 calculate D2E/DX2 analytically ! ! D31 D(19,3,4,6) 64.5152 calculate D2E/DX2 analytically ! ! D32 D(19,3,4,7) -174.2099 calculate D2E/DX2 analytically ! ! D33 D(1,8,9,10) -0.4804 calculate D2E/DX2 analytically ! ! D34 D(1,8,9,16) -179.9241 calculate D2E/DX2 analytically ! ! D35 D(17,8,9,10) 179.3982 calculate D2E/DX2 analytically ! ! D36 D(17,8,9,16) -0.0454 calculate D2E/DX2 analytically ! ! D37 D(8,9,10,11) -0.1495 calculate D2E/DX2 analytically ! ! D38 D(8,9,10,15) -179.5428 calculate D2E/DX2 analytically ! ! D39 D(16,9,10,11) 179.2914 calculate D2E/DX2 analytically ! ! D40 D(16,9,10,15) -0.1019 calculate D2E/DX2 analytically ! ! D41 D(9,10,11,12) 0.3876 calculate D2E/DX2 analytically ! ! D42 D(9,10,11,14) -179.2212 calculate D2E/DX2 analytically ! ! D43 D(15,10,11,12) 179.7813 calculate D2E/DX2 analytically ! ! D44 D(15,10,11,14) 0.1725 calculate D2E/DX2 analytically ! ! D45 D(10,11,12,1) -0.0001 calculate D2E/DX2 analytically ! ! D46 D(10,11,12,13) -178.4328 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,1) 179.61 calculate D2E/DX2 analytically ! ! D48 D(14,11,12,13) 1.1774 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000921 -0.000185 -0.000140 2 6 0 -0.000816 0.002207 1.503854 3 6 0 1.372951 -0.014881 2.234233 4 6 0 2.624502 0.021493 1.354291 5 1 0 3.510556 -0.075255 1.986033 6 1 0 2.639603 -0.793710 0.628742 7 1 0 2.712524 0.957758 0.802211 8 6 0 -0.383202 -1.166688 -0.664895 9 6 0 -0.355270 -1.240674 -2.054809 10 6 0 0.047680 -0.140634 -2.800591 11 6 0 0.418912 1.033023 -2.148107 12 6 0 0.394868 1.102538 -0.762345 13 1 0 0.661073 2.027936 -0.266816 14 1 0 0.722425 1.899775 -2.723274 15 1 0 0.064007 -0.190968 -3.882716 16 1 0 -0.657339 -2.155402 -2.550862 17 1 0 -0.708572 -2.027254 -0.090335 18 1 0 1.412080 0.809924 2.944756 19 1 0 1.395605 -0.927860 2.836247 20 35 0 -1.113274 1.554316 2.185137 21 1 0 -0.597312 -0.836720 1.847684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503996 0.000000 3 C 2.623006 1.555950 0.000000 4 C 2.954285 2.629646 1.530359 0.000000 5 H 4.034971 3.545171 2.152813 1.092497 0.000000 6 H 2.827992 2.893289 2.188283 1.091423 1.765496 7 H 2.987341 2.961013 2.188874 1.090473 1.762216 8 C 1.395983 2.493192 3.579899 3.812502 4.835287 9 C 2.426117 3.786090 4.783848 4.700433 5.712374 10 C 2.804392 4.307088 5.207841 4.891762 5.908261 11 C 2.420235 3.817797 4.605778 4.260823 5.279930 12 C 1.397714 2.550089 3.344361 3.258845 4.318366 13 H 2.150029 2.770731 3.306830 3.241737 4.197416 14 H 3.398313 4.689611 5.354061 4.875692 5.818246 15 H 3.887803 5.390423 6.257907 5.833311 6.806930 16 H 3.403239 4.639723 5.621480 5.546131 6.502444 17 H 2.148934 2.676018 3.712950 4.170575 5.091429 18 H 3.365303 2.173679 1.089348 2.149690 2.471091 19 H 3.294838 2.142496 1.093830 2.146544 2.433684 20 Br 2.903315 2.027498 2.940426 4.124417 4.906623 21 H 2.114220 1.085277 2.169511 3.370468 4.180138 6 7 8 9 10 6 H 0.000000 7 H 1.761547 0.000000 8 C 3.309073 4.031029 0.000000 9 C 4.046046 4.733607 1.392162 0.000000 10 C 4.347976 4.613896 2.408245 1.388758 0.000000 11 C 3.997413 3.737740 2.771648 2.403697 1.393205 12 C 3.251109 2.800058 2.400891 2.779175 2.412563 13 H 3.560659 2.548834 3.384464 3.861824 3.391012 14 H 4.708125 4.156553 3.855195 3.386841 2.150471 15 H 5.229746 5.502977 3.392108 2.149167 1.083418 16 H 4.778485 5.682503 2.146993 1.083532 2.149118 17 H 3.639915 4.627185 1.084693 2.145388 3.387734 18 H 3.072845 2.510679 4.489946 5.685432 5.981151 19 H 2.537440 3.070363 3.934360 5.204406 5.848980 20 Br 4.692512 4.111581 4.007436 5.134557 5.392416 21 H 3.459088 3.907452 2.543182 3.930803 4.744155 11 12 13 14 15 11 C 0.000000 12 C 1.387712 0.000000 13 H 2.141903 1.082948 0.000000 14 H 1.083603 2.141990 2.460564 0.000000 15 H 2.152436 3.394016 4.284245 2.479723 0.000000 16 H 3.389186 3.862656 4.945240 4.286949 2.480559 17 H 3.856286 3.385968 4.283882 4.939805 4.283804 18 H 5.193593 3.855249 3.515930 5.812914 7.030894 19 H 5.444518 4.251335 4.348019 6.273512 6.889167 20 Br 4.625618 3.341593 3.063445 5.251821 6.422682 21 H 4.527139 3.399617 3.776360 5.488512 5.804465 16 17 18 19 20 16 H 0.000000 17 H 2.464395 0.000000 18 H 6.578562 4.664604 0.000000 19 H 5.894267 3.768436 1.741246 0.000000 20 Br 6.033206 4.262535 2.740174 3.588818 0.000000 21 H 4.592356 2.277206 2.820047 2.226496 2.469239 21 21 H 0.000000 Stoichiometry C9H11Br Framework group C1[X(C9H11Br)] Deg. of freedom 57 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 0.713153 0.046929 0.288695 2 6 0 -0.684134 0.473894 0.645477 3 6 0 -1.137095 1.905456 0.237509 4 6 0 -0.132270 2.751171 -0.548045 5 1 0 -0.544872 3.751524 -0.698392 6 1 0 0.817028 2.856123 -0.019819 7 1 0 0.080652 2.330009 -1.531111 8 6 0 1.660241 -0.054651 1.309222 9 6 0 2.980073 -0.398157 1.029650 10 6 0 3.368286 -0.655135 -0.278747 11 6 0 2.428430 -0.569453 -1.303611 12 6 0 1.114572 -0.222047 -1.022838 13 1 0 0.386870 -0.183365 -1.823917 14 1 0 2.720514 -0.780784 -2.325483 15 1 0 4.392547 -0.930033 -0.500365 16 1 0 3.698957 -0.472675 1.836927 17 1 0 1.363155 0.134875 2.335077 18 1 0 -2.066995 1.840787 -0.326212 19 1 0 -1.386503 2.430404 1.164164 20 35 0 -2.014610 -0.885557 -0.056287 21 1 0 -0.817549 0.349587 1.715325 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4470286 0.5871460 0.5032877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 384 symmetry adapted cartesian basis functions of A symmetry. There are 362 symmetry adapted basis functions of A symmetry. 362 basis functions, 566 primitive gaussians, 384 cartesian basis functions 50 alpha electrons 50 beta electrons nuclear repulsion energy 744.8764615856 Hartrees. NAtoms= 21 NActive= 21 NUniq= 21 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= 362 RedAO= T EigKep= 2.01D-06 NBF= 362 NBsUse= 362 1.00D-06 EigRej= -1.00D+00 NBFU= 362 Initial guess from the checkpoint file: "/scratch/webmo-1704971/272946/Gau-89174.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) = -2923.82674929 A.U. after 1 cycles NFock= 1 Conv=0.46D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 362 NBasis= 362 NAE= 50 NBE= 50 NFC= 0 NFV= 0 NROrb= 362 NOA= 50 NOB= 50 NVA= 312 NVB= 312 **** Warning!!: The largest alpha MO coefficient is 0.18608670D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 22 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=111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2187020071. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.36D-14 1.52D-09 XBig12= 1.70D+02 5.47D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.36D-14 1.52D-09 XBig12= 2.99D+01 9.40D-01. 63 vectors produced by pass 2 Test12= 2.36D-14 1.52D-09 XBig12= 4.51D-01 7.51D-02. 63 vectors produced by pass 3 Test12= 2.36D-14 1.52D-09 XBig12= 2.74D-03 4.78D-03. 63 vectors produced by pass 4 Test12= 2.36D-14 1.52D-09 XBig12= 7.41D-06 2.22D-04. 56 vectors produced by pass 5 Test12= 2.36D-14 1.52D-09 XBig12= 1.16D-08 8.14D-06. 17 vectors produced by pass 6 Test12= 2.36D-14 1.52D-09 XBig12= 1.36D-11 2.94D-07. 3 vectors produced by pass 7 Test12= 2.36D-14 1.52D-09 XBig12= 1.92D-14 1.11D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 391 with 66 vectors. Isotropic polarizability for W= 0.000000 128.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -482.79894 -62.45335 -56.27308 -56.26929 -56.26925 Alpha occ. eigenvalues -- -10.24099 -10.19558 -10.18522 -10.18507 -10.18340 Alpha occ. eigenvalues -- -10.18292 -10.18237 -10.18168 -10.16642 -8.67172 Alpha occ. eigenvalues -- -6.50244 -6.49038 -6.49026 -2.61272 -2.60935 Alpha occ. eigenvalues -- -2.60927 -2.59967 -2.59967 -0.87765 -0.82774 Alpha occ. eigenvalues -- -0.76239 -0.75995 -0.75432 -0.67965 -0.62630 Alpha occ. eigenvalues -- -0.61980 -0.57712 -0.52226 -0.48798 -0.46764 Alpha occ. eigenvalues -- -0.45799 -0.45215 -0.43334 -0.43280 -0.39390 Alpha occ. eigenvalues -- -0.38368 -0.37908 -0.36360 -0.35739 -0.34968 Alpha occ. eigenvalues -- -0.33511 -0.28212 -0.27497 -0.26666 -0.25592 Alpha virt. eigenvalues -- -0.04757 -0.02380 -0.00677 -0.00344 0.00902 Alpha virt. eigenvalues -- 0.01429 0.02417 0.03219 0.03520 0.04309 Alpha virt. eigenvalues -- 0.05248 0.05469 0.05906 0.06232 0.06987 Alpha virt. eigenvalues -- 0.07938 0.08320 0.09156 0.09462 0.09638 Alpha virt. eigenvalues -- 0.10598 0.11266 0.11515 0.12654 0.12911 Alpha virt. eigenvalues -- 0.13595 0.14197 0.14501 0.14619 0.15366 Alpha virt. eigenvalues -- 0.15731 0.15907 0.17145 0.17727 0.17934 Alpha virt. eigenvalues -- 0.18628 0.19083 0.19464 0.19741 0.20026 Alpha virt. eigenvalues -- 0.20493 0.21441 0.22141 0.22281 0.22709 Alpha virt. eigenvalues -- 0.22994 0.23364 0.23770 0.24261 0.25139 Alpha virt. eigenvalues -- 0.25937 0.26527 0.27849 0.28340 0.29062 Alpha virt. eigenvalues -- 0.30139 0.31535 0.31747 0.32408 0.33021 Alpha virt. eigenvalues -- 0.33655 0.34388 0.36377 0.36907 0.39371 Alpha virt. eigenvalues -- 0.39573 0.40017 0.40877 0.42544 0.44738 Alpha virt. eigenvalues -- 0.47262 0.48873 0.49205 0.49515 0.50243 Alpha virt. eigenvalues -- 0.51084 0.51531 0.51866 0.52124 0.53282 Alpha virt. eigenvalues -- 0.54405 0.55169 0.55486 0.55939 0.57523 Alpha virt. eigenvalues -- 0.58748 0.59292 0.60481 0.61068 0.62333 Alpha virt. eigenvalues -- 0.63148 0.63380 0.63661 0.64664 0.65514 Alpha virt. eigenvalues -- 0.66974 0.67453 0.68133 0.68549 0.69672 Alpha virt. eigenvalues -- 0.70626 0.71297 0.72153 0.73498 0.73885 Alpha virt. eigenvalues -- 0.75653 0.76455 0.77221 0.77684 0.78615 Alpha virt. eigenvalues -- 0.80143 0.80613 0.81429 0.81987 0.82629 Alpha virt. eigenvalues -- 0.82846 0.83894 0.84994 0.86336 0.88570 Alpha virt. eigenvalues -- 0.89698 0.92726 0.94157 0.95886 0.97552 Alpha virt. eigenvalues -- 1.02674 1.04042 1.06124 1.06424 1.08324 Alpha virt. eigenvalues -- 1.10491 1.12017 1.15333 1.18533 1.19427 Alpha virt. eigenvalues -- 1.20838 1.21383 1.22509 1.23828 1.25635 Alpha virt. eigenvalues -- 1.25763 1.26953 1.30529 1.30811 1.32148 Alpha virt. eigenvalues -- 1.33109 1.33407 1.34408 1.35638 1.36640 Alpha virt. eigenvalues -- 1.40139 1.41233 1.41778 1.47010 1.50417 Alpha virt. eigenvalues -- 1.51736 1.52309 1.54237 1.55980 1.57460 Alpha virt. eigenvalues -- 1.60515 1.61611 1.62640 1.68079 1.71024 Alpha virt. eigenvalues -- 1.73325 1.77281 1.77667 1.79027 1.79435 Alpha virt. eigenvalues -- 1.85313 1.88122 1.89618 1.91387 1.92774 Alpha virt. eigenvalues -- 1.94214 1.95978 1.97853 1.99263 2.00515 Alpha virt. eigenvalues -- 2.02754 2.04567 2.08160 2.11553 2.13855 Alpha virt. eigenvalues -- 2.18599 2.19581 2.22163 2.22609 2.23557 Alpha virt. eigenvalues -- 2.28558 2.32307 2.32996 2.33585 2.34402 Alpha virt. eigenvalues -- 2.36323 2.37258 2.42601 2.46944 2.49058 Alpha virt. eigenvalues -- 2.52444 2.59239 2.64662 2.66229 2.66961 Alpha virt. eigenvalues -- 2.67653 2.72867 2.74040 2.75441 2.76558 Alpha virt. eigenvalues -- 2.78358 2.81364 2.83495 2.83924 2.84189 Alpha virt. eigenvalues -- 2.84825 2.86433 2.89964 2.90236 2.92035 Alpha virt. eigenvalues -- 2.96643 2.99085 3.03293 3.07354 3.11374 Alpha virt. eigenvalues -- 3.11980 3.13456 3.15642 3.16924 3.20888 Alpha virt. eigenvalues -- 3.22122 3.25342 3.27620 3.28134 3.29606 Alpha virt. eigenvalues -- 3.29843 3.30317 3.32354 3.34037 3.37603 Alpha virt. eigenvalues -- 3.39167 3.39598 3.42311 3.42934 3.46413 Alpha virt. eigenvalues -- 3.47154 3.48035 3.51569 3.53295 3.53616 Alpha virt. eigenvalues -- 3.56173 3.57513 3.58448 3.58995 3.59906 Alpha virt. eigenvalues -- 3.61477 3.64447 3.65007 3.66819 3.67827 Alpha virt. eigenvalues -- 3.69247 3.72520 3.74624 3.75487 3.76050 Alpha virt. eigenvalues -- 3.78481 3.81390 3.86289 3.89070 3.91707 Alpha virt. eigenvalues -- 3.91899 3.94183 3.95794 3.98077 3.99448 Alpha virt. eigenvalues -- 4.08275 4.12637 4.21629 4.24205 4.25052 Alpha virt. eigenvalues -- 4.26974 4.40333 4.45567 4.53343 4.58910 Alpha virt. eigenvalues -- 4.67970 4.82613 4.88884 5.29234 6.25563 Alpha virt. eigenvalues -- 6.26307 6.33126 6.38295 6.41289 6.90548 Alpha virt. eigenvalues -- 7.62470 7.66682 7.79635 23.65333 23.87968 Alpha virt. eigenvalues -- 23.93279 24.00214 24.01506 24.04267 24.08921 Alpha virt. eigenvalues -- 24.10986 24.15032 48.11300 289.83284 289.87376 Alpha virt. eigenvalues -- 290.034771020.94732 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 10.590767 -3.144087 0.440854 -0.302765 0.009111 -0.005238 2 C -3.144087 8.311178 -0.535911 0.278770 0.003030 0.003605 3 C 0.440854 -0.535911 5.757461 -0.094578 -0.007887 -0.065325 4 C -0.302765 0.278770 -0.094578 5.360862 0.371288 0.445609 5 H 0.009111 0.003030 -0.007887 0.371288 0.573261 -0.027999 6 H -0.005238 0.003605 -0.065325 0.445609 -0.027999 0.552488 7 H -0.018854 0.007781 -0.052895 0.429633 -0.028582 -0.032217 8 C -1.132550 0.329190 -0.092201 0.141696 -0.000617 -0.009154 9 C 0.570808 -0.410259 0.024981 -0.003046 -0.000048 -0.008535 10 C -0.891234 0.083022 -0.003271 0.005839 -0.000008 0.001830 11 C 0.283218 -0.292681 0.052919 -0.041049 0.000580 0.002412 12 C -1.576158 1.087292 0.094498 -0.130045 0.002304 0.016668 13 H -0.012440 -0.004351 0.017830 -0.010744 0.000073 0.000147 14 H 0.038814 0.000751 0.000503 -0.000232 -0.000001 -0.000013 15 H -0.001768 0.001016 -0.000134 -0.000010 -0.000000 0.000002 16 H 0.013371 0.002386 0.000930 -0.000295 0.000000 -0.000011 17 H -0.098191 0.006496 -0.000593 0.000279 -0.000007 -0.000052 18 H 0.040922 -0.053943 0.419400 -0.038116 -0.005542 0.007171 19 H -0.011769 -0.030035 0.420701 -0.038331 -0.007054 -0.005807 20 Br -0.106949 0.306508 -0.109181 0.019053 -0.000974 -0.001042 21 H -0.225095 0.451495 -0.025445 0.015793 -0.000205 -0.000295 7 8 9 10 11 12 1 C -0.018854 -1.132550 0.570808 -0.891234 0.283218 -1.576158 2 C 0.007781 0.329190 -0.410259 0.083022 -0.292681 1.087292 3 C -0.052895 -0.092201 0.024981 -0.003271 0.052919 0.094498 4 C 0.429633 0.141696 -0.003046 0.005839 -0.041049 -0.130045 5 H -0.028582 -0.000617 -0.000048 -0.000008 0.000580 0.002304 6 H -0.032217 -0.009154 -0.008535 0.001830 0.002412 0.016668 7 H 0.564127 -0.002022 0.000134 -0.000297 -0.001157 0.015478 8 C -0.002022 9.324083 -0.271125 0.398001 -0.981264 -1.898251 9 C 0.000134 -0.271125 5.833095 0.193787 0.467493 -0.611939 10 C -0.000297 0.398001 0.193787 5.393166 0.173637 0.427749 11 C -0.001157 -0.981264 0.467493 0.173637 6.000281 0.190940 12 C 0.015478 -1.898251 -0.611939 0.427749 0.190940 8.936937 13 H -0.000936 0.050399 -0.012234 0.015329 -0.102835 0.398193 14 H -0.000015 -0.002967 0.023115 -0.078644 0.426865 -0.072336 15 H -0.000000 0.021762 -0.067933 0.431873 -0.077828 0.029789 16 H 0.000001 -0.039310 0.408560 -0.063217 0.023104 -0.008823 17 H -0.000027 0.437495 -0.032901 0.024836 -0.006193 -0.005114 18 H -0.006861 -0.005424 0.000910 -0.000596 -0.000788 -0.006095 19 H 0.007910 0.013937 -0.002639 -0.000186 -0.000349 -0.015573 20 Br 0.000197 -0.059160 -0.022236 -0.000138 0.008132 0.051529 21 H -0.000559 0.238119 0.025656 0.002204 -0.011705 -0.150739 13 14 15 16 17 18 1 C -0.012440 0.038814 -0.001768 0.013371 -0.098191 0.040922 2 C -0.004351 0.000751 0.001016 0.002386 0.006496 -0.053943 3 C 0.017830 0.000503 -0.000134 0.000930 -0.000593 0.419400 4 C -0.010744 -0.000232 -0.000010 -0.000295 0.000279 -0.038116 5 H 0.000073 -0.000001 -0.000000 0.000000 -0.000007 -0.005542 6 H 0.000147 -0.000013 0.000002 -0.000011 -0.000052 0.007171 7 H -0.000936 -0.000015 -0.000000 0.000001 -0.000027 -0.006861 8 C 0.050399 -0.002967 0.021762 -0.039310 0.437495 -0.005424 9 C -0.012234 0.023115 -0.067933 0.408560 -0.032901 0.000910 10 C 0.015329 -0.078644 0.431873 -0.063217 0.024836 -0.000596 11 C -0.102835 0.426865 -0.077828 0.023104 -0.006193 -0.000788 12 C 0.398193 -0.072336 0.029789 -0.008823 -0.005114 -0.006095 13 H 0.558085 -0.005556 -0.000417 0.000095 -0.000372 -0.000414 14 H -0.005556 0.588452 -0.005521 -0.000421 0.000103 -0.000003 15 H -0.000417 -0.005521 0.589408 -0.005680 -0.000426 0.000000 16 H 0.000095 -0.000421 -0.005680 0.589599 -0.006303 -0.000001 17 H -0.000372 0.000103 -0.000426 -0.006303 0.591671 -0.000031 18 H -0.000414 -0.000003 0.000000 -0.000001 -0.000031 0.558155 19 H -0.000187 -0.000001 0.000000 -0.000003 -0.000154 -0.037352 20 Br 0.002500 0.000364 -0.000108 -0.000006 0.001314 -0.006125 21 H 0.000020 0.000028 -0.000005 -0.000085 0.007291 0.003745 19 20 21 1 C -0.011769 -0.106949 -0.225095 2 C -0.030035 0.306508 0.451495 3 C 0.420701 -0.109181 -0.025445 4 C -0.038331 0.019053 0.015793 5 H -0.007054 -0.000974 -0.000205 6 H -0.005807 -0.001042 -0.000295 7 H 0.007910 0.000197 -0.000559 8 C 0.013937 -0.059160 0.238119 9 C -0.002639 -0.022236 0.025656 10 C -0.000186 -0.000138 0.002204 11 C -0.000349 0.008132 -0.011705 12 C -0.015573 0.051529 -0.150739 13 H -0.000187 0.002500 0.000020 14 H -0.000001 0.000364 0.000028 15 H 0.000000 -0.000108 -0.000005 16 H -0.000003 -0.000006 -0.000085 17 H -0.000154 0.001314 0.007291 18 H -0.037352 -0.006125 0.003745 19 H 0.603373 0.009309 -0.016128 20 Br 0.009309 35.034731 -0.032373 21 H -0.016128 -0.032373 0.591670 Mulliken charges: 1 1 C 1.539234 2 C -0.401254 3 C -0.242656 4 C -0.409609 5 H 0.119277 6 H 0.125758 7 H 0.119159 8 C -0.460636 9 C -0.105642 10 C -0.113682 11 C -0.113732 12 C -0.776304 13 H 0.107814 14 H 0.086717 15 H 0.085978 16 H 0.086108 17 H 0.080880 18 H 0.130988 19 H 0.110339 20 Br -0.095345 21 H 0.126611 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.539234 2 C -0.274644 3 C -0.001329 4 C -0.045415 8 C -0.379757 9 C -0.019535 10 C -0.027704 11 C -0.027016 12 C -0.668490 20 Br -0.095345 APT charges: 1 1 C -0.060526 2 C 0.490861 3 C 0.052415 4 C 0.037438 5 H -0.025681 6 H -0.006989 7 H -0.000493 8 C -0.053785 9 C -0.020200 10 C -0.034699 11 C -0.017267 12 C -0.056170 13 H 0.051135 14 H 0.029005 15 H 0.032487 16 H 0.027973 17 H 0.031727 18 H -0.003768 19 H -0.047452 20 Br -0.378539 21 H -0.047471 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.060526 2 C 0.443390 3 C 0.001196 4 C 0.004275 8 C -0.022058 9 C 0.007773 10 C -0.002213 11 C 0.011738 12 C -0.005035 20 Br -0.378539 Electronic spatial extent (au): = 2273.1449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7362 Y= 1.6492 Z= 0.4739 Tot= 2.4411 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.1528 YY= -75.6520 ZZ= -68.8403 XY= -4.1044 XZ= 0.0270 YZ= 1.6240 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6044 YY= -3.1037 ZZ= 3.7081 XY= -4.1044 XZ= 0.0270 YZ= 1.6240 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.4987 YYY= -19.0017 ZZZ= 0.5599 XYY= -31.3785 XXY= -16.4647 XXZ= -1.2435 XZZ= -14.8465 YZZ= -9.4534 YYZ= -1.6676 XYZ= 0.7424 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1682.6769 YYYY= -737.7393 ZZZZ= -366.3040 XXXY= 17.4092 XXXZ= 14.6631 YYYX= 58.6744 YYYZ= 4.7033 ZZZX= 1.1383 ZZZY= 10.0121 XXYY= -425.5320 XXZZ= -340.2506 YYZZ= -194.5558 XXYZ= 10.5358 YYXZ= 2.0880 ZZXY= 10.2165 N-N= 7.448764615856D+02 E-N=-8.453765000706D+03 KE= 2.919403937886D+03 Exact polarizability: 158.575 -5.374 108.545 0.945 3.954 117.476 Approx polarizability: 232.493 -3.967 158.435 6.443 12.983 204.923 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 --- -119.8065 -2.8328 -0.0093 0.0018 0.0091 3.5165 Low frequencies --- 4.4654 46.7847 91.9857 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.7068189 8.3245227 2.3279935 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 -- -119.8064 46.7817 91.9853 Red. masses -- 1.9696 3.9845 4.9606 Frc consts -- 0.0167 0.0051 0.0247 IR Inten -- 0.3818 0.0921 0.9069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 -0.00 -0.06 0.01 -0.01 0.12 0.01 2 6 0.01 -0.03 0.05 -0.01 -0.07 0.03 -0.02 0.08 0.03 3 6 0.05 0.02 0.16 0.05 -0.04 0.09 -0.12 0.06 0.07 4 6 -0.11 -0.09 -0.15 0.11 -0.05 0.15 -0.18 0.14 0.09 5 1 -0.07 -0.07 -0.07 0.14 -0.03 0.14 -0.26 0.11 0.07 6 1 0.04 -0.14 -0.41 0.08 -0.08 0.20 -0.20 0.22 0.10 7 1 -0.40 -0.14 -0.19 0.14 -0.04 0.16 -0.13 0.15 0.09 8 6 0.02 -0.00 0.02 0.06 0.17 -0.02 0.02 0.15 -0.01 9 6 0.02 0.01 0.01 0.08 0.25 -0.04 -0.03 -0.03 -0.02 10 6 0.01 0.01 0.01 0.03 0.09 -0.02 -0.10 -0.24 0.00 11 6 -0.00 0.00 0.02 -0.03 -0.15 0.01 -0.12 -0.22 0.02 12 6 -0.00 -0.01 0.03 -0.05 -0.22 0.03 -0.07 -0.03 0.02 13 1 -0.01 -0.02 0.04 -0.09 -0.39 0.07 -0.09 -0.04 0.04 14 1 -0.01 0.00 0.01 -0.07 -0.28 0.03 -0.18 -0.36 0.03 15 1 0.01 0.01 -0.00 0.04 0.14 -0.04 -0.15 -0.41 0.00 16 1 0.03 0.01 0.00 0.13 0.43 -0.07 -0.01 -0.03 -0.03 17 1 0.03 -0.01 0.03 0.10 0.30 -0.03 0.07 0.27 -0.02 18 1 -0.15 0.11 0.47 0.06 0.02 0.06 -0.12 0.01 0.07 19 1 0.41 0.06 0.24 0.04 -0.07 0.10 -0.15 0.02 0.09 20 35 0.00 0.02 -0.03 -0.04 0.01 -0.04 0.11 -0.00 -0.04 21 1 -0.01 -0.10 0.04 -0.01 -0.12 0.02 -0.01 0.04 0.02 4 5 6 A A A Frequencies -- 156.5580 211.3035 252.1728 Red. masses -- 4.6283 2.1169 5.4086 Frc consts -- 0.0668 0.0557 0.2026 IR Inten -- 0.6584 0.2233 1.4344 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.01 -0.14 0.03 -0.05 0.09 -0.10 -0.16 -0.11 2 6 0.07 -0.04 -0.10 0.02 -0.03 0.07 -0.03 -0.02 -0.06 3 6 -0.07 -0.04 0.05 -0.07 -0.09 -0.06 -0.03 0.01 0.01 4 6 -0.22 0.12 0.05 -0.10 -0.04 -0.03 -0.07 0.06 0.02 5 1 -0.36 0.07 0.11 -0.34 -0.19 -0.40 -0.07 0.08 0.12 6 1 -0.21 0.23 0.02 -0.26 0.36 0.17 -0.04 0.00 -0.03 7 1 -0.20 0.19 0.03 0.25 -0.24 0.13 -0.14 0.12 -0.02 8 6 0.04 0.02 -0.08 0.07 -0.07 0.05 -0.20 -0.20 -0.05 9 6 0.06 -0.00 0.04 0.07 -0.03 -0.02 -0.14 0.01 0.03 10 6 0.15 -0.07 0.08 0.03 0.03 -0.05 -0.01 0.20 0.03 11 6 0.22 -0.08 0.01 -0.02 0.01 0.00 0.01 -0.05 -0.01 12 6 0.19 -0.04 -0.10 -0.02 -0.04 0.08 -0.06 -0.26 -0.09 13 1 0.26 -0.06 -0.17 -0.06 -0.06 0.11 -0.04 -0.38 -0.12 14 1 0.29 -0.13 0.04 -0.07 0.04 -0.02 0.10 -0.04 0.01 15 1 0.16 -0.11 0.16 0.04 0.09 -0.10 0.07 0.47 0.07 16 1 -0.01 0.02 0.10 0.11 -0.04 -0.05 -0.18 0.07 0.07 17 1 -0.02 0.05 -0.11 0.12 -0.10 0.07 -0.30 -0.28 -0.07 18 1 -0.10 -0.08 0.10 0.00 -0.23 -0.15 -0.05 0.03 0.04 19 1 -0.06 -0.15 0.11 -0.23 -0.05 -0.12 -0.01 -0.04 0.05 20 35 -0.08 0.03 0.03 0.00 0.05 -0.02 0.10 0.06 0.03 21 1 0.16 -0.10 -0.09 -0.01 0.01 0.07 0.07 0.02 -0.04 7 8 9 A A A Frequencies -- 274.2131 286.9520 414.0080 Red. masses -- 1.3933 3.3915 3.0588 Frc consts -- 0.0617 0.1645 0.3089 IR Inten -- 0.1587 4.3082 0.1682 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.06 0.01 -0.04 0.06 0.00 -0.07 -0.00 2 6 0.01 0.00 0.01 0.04 0.08 -0.01 0.05 -0.10 0.00 3 6 -0.03 -0.03 -0.08 0.14 0.16 0.01 0.11 -0.11 -0.02 4 6 -0.04 0.05 -0.01 0.01 0.28 -0.07 -0.00 0.04 -0.02 5 1 0.14 0.20 0.49 -0.25 0.16 -0.20 -0.19 -0.02 0.07 6 1 0.12 -0.36 -0.21 -0.04 0.60 -0.03 -0.00 0.18 -0.06 7 1 -0.39 0.39 -0.23 0.16 0.23 -0.01 0.02 0.16 -0.07 8 6 0.05 -0.04 0.04 0.02 -0.09 0.05 -0.06 -0.12 0.04 9 6 0.05 -0.01 -0.01 0.04 -0.01 -0.00 0.00 0.21 0.00 10 6 0.02 0.01 -0.03 0.02 0.07 -0.03 -0.08 -0.04 0.03 11 6 -0.02 -0.01 0.01 -0.03 -0.03 0.01 -0.07 -0.12 0.01 12 6 -0.01 -0.03 0.06 -0.03 -0.08 0.06 0.01 0.21 -0.05 13 1 -0.03 -0.02 0.08 -0.07 -0.11 0.09 0.05 0.47 -0.07 14 1 -0.06 -0.01 -0.00 -0.06 -0.03 0.00 -0.08 -0.28 0.04 15 1 0.02 0.05 -0.06 0.04 0.17 -0.07 -0.09 -0.10 0.04 16 1 0.08 0.00 -0.04 0.07 0.00 -0.03 0.08 0.45 -0.04 17 1 0.09 -0.05 0.06 0.05 -0.13 0.07 -0.14 -0.27 0.04 18 1 0.02 -0.09 -0.16 0.06 0.21 0.13 0.11 -0.12 -0.02 19 1 -0.15 -0.04 -0.11 0.26 0.13 0.07 0.09 -0.12 -0.02 20 35 -0.01 0.01 -0.01 -0.03 -0.07 -0.01 0.01 0.01 0.00 21 1 -0.03 0.05 0.01 -0.06 0.08 -0.03 0.05 -0.09 0.00 10 11 12 A A A Frequencies -- 418.8969 524.4565 592.0193 Red. masses -- 3.1724 3.6683 3.1285 Frc consts -- 0.3280 0.5945 0.6460 IR Inten -- 0.8044 7.5786 26.3086 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.12 0.00 0.15 0.24 -0.07 -0.04 -0.07 -0.06 2 6 0.05 -0.15 -0.01 0.19 0.02 0.03 0.14 0.15 0.30 3 6 0.15 -0.14 -0.04 0.08 -0.12 0.01 0.01 0.03 0.05 4 6 -0.01 0.09 -0.03 -0.00 -0.03 0.01 0.00 0.01 -0.02 5 1 -0.27 0.01 0.13 -0.10 -0.06 0.09 0.01 0.01 -0.04 6 1 0.01 0.27 -0.10 0.03 0.02 -0.06 0.09 0.00 -0.17 7 1 0.00 0.27 -0.11 -0.04 0.04 -0.03 -0.16 -0.07 -0.03 8 6 0.00 0.18 0.01 0.00 0.04 0.04 -0.01 -0.04 -0.11 9 6 -0.06 -0.05 0.04 -0.06 -0.11 0.09 0.03 0.04 0.03 10 6 -0.10 -0.07 0.03 -0.08 0.20 0.02 -0.00 -0.05 0.06 11 6 -0.01 0.18 -0.03 -0.08 -0.09 -0.01 0.01 0.05 0.04 12 6 -0.06 -0.07 -0.01 -0.04 0.01 -0.06 -0.06 -0.03 -0.10 13 1 -0.11 -0.12 0.02 -0.17 -0.24 0.04 0.02 0.02 -0.17 14 1 0.08 0.40 -0.05 -0.07 -0.40 0.06 0.12 0.16 0.05 15 1 -0.13 -0.18 0.05 -0.06 0.27 -0.00 -0.01 -0.06 0.03 16 1 -0.07 -0.13 0.04 -0.09 -0.43 0.08 -0.01 0.19 0.08 17 1 0.01 0.42 -0.04 -0.15 -0.17 0.03 -0.05 0.07 -0.14 18 1 0.14 -0.14 -0.02 0.13 -0.23 -0.05 0.22 -0.30 -0.26 19 1 0.13 -0.17 -0.02 -0.04 -0.11 -0.03 -0.43 0.18 -0.16 20 35 0.01 0.02 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 -0.02 21 1 0.04 -0.11 -0.01 0.23 -0.07 0.02 0.21 0.10 0.31 13 14 15 A A A Frequencies -- 628.0134 640.4186 712.0505 Red. masses -- 4.2480 5.5119 1.5753 Frc consts -- 0.9871 1.3319 0.4706 IR Inten -- 23.3845 0.8756 48.9775 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.12 -0.00 -0.00 -0.02 -0.11 -0.01 -0.08 0.01 2 6 -0.21 -0.12 0.16 -0.03 -0.05 -0.15 0.01 0.01 0.00 3 6 0.10 -0.10 -0.01 -0.04 0.01 -0.03 -0.00 0.00 0.00 4 6 0.05 0.05 -0.04 -0.01 -0.01 0.01 -0.00 -0.00 0.00 5 1 -0.23 -0.04 0.13 0.07 0.02 -0.01 0.00 -0.00 -0.01 6 1 0.07 0.24 -0.12 -0.07 -0.07 0.13 -0.00 -0.00 0.00 7 1 0.03 0.24 -0.13 0.11 0.01 0.03 -0.00 -0.01 0.01 8 6 -0.03 0.06 -0.19 0.18 -0.07 -0.18 0.02 0.06 -0.00 9 6 -0.02 -0.08 -0.10 0.28 -0.04 0.18 -0.03 -0.13 0.02 10 6 0.22 0.05 -0.03 0.01 0.01 0.12 0.00 0.05 -0.00 11 6 0.02 -0.06 0.15 -0.18 0.07 0.24 -0.03 -0.12 0.01 12 6 -0.00 0.08 0.06 -0.24 0.04 -0.12 0.01 0.06 -0.02 13 1 0.12 -0.12 -0.06 -0.16 0.03 -0.19 0.11 0.47 -0.08 14 1 -0.16 -0.28 0.14 -0.05 0.07 0.29 0.06 0.20 -0.03 15 1 0.20 0.01 -0.04 -0.08 -0.01 -0.28 0.13 0.58 -0.07 16 1 -0.24 -0.26 0.08 0.22 -0.01 0.24 0.06 0.22 -0.03 17 1 0.05 -0.12 -0.13 0.04 -0.04 -0.22 0.11 0.49 -0.05 18 1 0.14 -0.04 -0.08 -0.16 0.17 0.15 -0.00 -0.00 0.00 19 1 0.05 0.02 -0.09 0.22 -0.06 0.08 -0.01 0.01 -0.00 20 35 0.01 0.01 0.00 0.00 0.00 0.01 -0.00 -0.00 -0.00 21 1 -0.19 -0.10 0.17 -0.02 -0.02 -0.15 -0.00 0.01 0.00 16 17 18 A A A Frequencies -- 762.3206 785.0141 808.3457 Red. masses -- 2.3450 1.3799 3.3569 Frc consts -- 0.8029 0.5010 1.2924 IR Inten -- 34.6390 6.1222 6.9952 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.17 -0.01 -0.01 -0.06 0.01 -0.07 -0.19 0.03 2 6 0.08 0.10 -0.04 0.02 0.04 0.11 0.20 0.15 -0.14 3 6 0.05 -0.10 -0.04 -0.04 -0.03 -0.08 0.06 -0.01 -0.00 4 6 -0.03 -0.06 0.02 -0.02 -0.01 -0.03 -0.06 -0.06 0.06 5 1 -0.12 -0.07 0.19 0.07 0.06 0.18 -0.02 -0.05 -0.00 6 1 -0.11 -0.03 0.16 -0.22 -0.14 0.36 -0.04 -0.09 0.03 7 1 0.13 0.15 -0.03 0.36 0.27 -0.07 -0.11 -0.14 0.09 8 6 -0.06 -0.08 -0.04 0.01 0.02 0.00 -0.04 0.05 -0.06 9 6 -0.04 0.02 -0.07 -0.00 0.00 0.01 -0.07 0.01 -0.09 10 6 0.04 -0.12 -0.00 -0.01 0.04 0.01 0.10 0.08 -0.04 11 6 -0.01 0.04 0.07 0.02 -0.01 -0.03 -0.05 0.03 0.13 12 6 -0.03 -0.07 0.09 0.01 0.01 -0.04 -0.00 0.07 0.11 13 1 0.03 0.02 0.04 0.00 0.01 -0.04 0.03 0.08 0.09 14 1 -0.02 0.47 -0.02 0.03 -0.14 -0.00 -0.30 -0.32 0.13 15 1 0.14 0.31 -0.06 -0.04 -0.11 0.05 -0.03 -0.45 0.01 16 1 -0.01 0.49 -0.05 -0.02 -0.14 0.02 -0.25 -0.33 0.04 17 1 0.03 0.06 -0.05 -0.01 0.00 -0.00 0.04 0.12 -0.06 18 1 -0.09 -0.03 0.19 -0.30 0.04 0.35 0.06 -0.09 0.01 19 1 0.29 -0.06 0.01 0.45 0.12 -0.03 -0.00 -0.13 0.05 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.07 0.10 -0.04 0.02 0.12 0.12 0.16 0.18 -0.15 19 20 21 A A A Frequencies -- 854.0160 888.3726 934.1087 Red. masses -- 1.2495 2.4771 1.4877 Frc consts -- 0.5369 1.1518 0.7648 IR Inten -- 0.0818 4.5275 0.5053 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.04 -0.00 0.01 0.03 0.08 -0.01 2 6 -0.01 -0.00 0.00 -0.14 0.19 -0.03 -0.01 -0.03 0.01 3 6 -0.00 -0.00 -0.00 0.13 -0.04 -0.02 -0.03 -0.02 0.02 4 6 0.00 0.00 -0.00 -0.04 -0.13 0.09 0.03 0.03 -0.02 5 1 0.00 0.00 0.00 -0.50 -0.29 0.29 0.05 0.04 -0.04 6 1 0.00 -0.00 -0.00 0.02 0.22 -0.09 0.02 0.01 -0.02 7 1 0.00 0.00 -0.00 -0.17 0.09 -0.03 0.04 0.02 -0.02 8 6 -0.02 -0.08 0.01 0.02 -0.02 0.05 -0.03 -0.11 0.01 9 6 -0.01 -0.07 0.01 0.08 0.00 0.06 -0.00 0.02 -0.01 10 6 -0.00 0.00 0.00 -0.02 0.04 0.01 0.02 0.09 -0.01 11 6 0.02 0.07 -0.01 0.03 -0.01 -0.09 -0.00 -0.01 0.01 12 6 0.02 0.07 -0.02 -0.00 -0.03 -0.07 -0.02 -0.09 0.02 13 1 -0.11 -0.47 0.07 0.04 0.11 -0.10 0.12 0.49 -0.07 14 1 -0.11 -0.48 0.07 0.12 -0.09 -0.05 0.01 0.06 -0.00 15 1 -0.01 -0.02 0.01 -0.07 -0.16 0.02 -0.13 -0.54 0.07 16 1 0.11 0.45 -0.05 0.13 -0.11 0.01 -0.03 -0.09 0.01 17 1 0.12 0.49 -0.06 0.05 0.12 0.03 0.14 0.57 -0.07 18 1 -0.00 0.01 0.00 0.18 0.16 -0.13 -0.03 -0.02 0.02 19 1 0.00 -0.00 0.00 0.09 0.06 -0.09 -0.03 -0.01 0.02 20 35 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 21 1 -0.02 -0.02 -0.00 -0.26 0.26 -0.04 0.03 -0.10 0.01 22 23 24 A A A Frequencies -- 980.3322 1000.4793 1020.4172 Red. masses -- 1.3753 1.3105 5.8579 Frc consts -- 0.7787 0.7729 3.5938 IR Inten -- 0.0404 0.0278 0.7288 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.02 0.02 -0.01 3 6 -0.00 -0.00 0.00 0.01 0.01 -0.01 -0.01 -0.04 0.02 4 6 0.00 -0.00 -0.00 -0.01 -0.00 0.00 0.01 0.03 -0.02 5 1 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.12 0.06 -0.09 6 1 0.00 0.01 -0.00 -0.01 -0.01 0.00 0.02 -0.05 -0.01 7 1 0.00 0.01 -0.00 -0.01 -0.01 0.01 0.03 -0.05 0.02 8 6 0.02 0.08 -0.01 0.00 0.02 0.01 -0.11 0.07 0.36 9 6 -0.02 -0.10 0.01 -0.02 -0.07 0.01 -0.01 0.01 -0.02 10 6 0.00 0.03 -0.00 0.03 0.09 -0.01 0.36 -0.10 -0.07 11 6 0.01 0.07 -0.01 -0.02 -0.09 0.01 -0.01 0.02 0.02 12 6 -0.02 -0.09 0.02 0.00 0.05 -0.02 -0.25 0.01 -0.28 13 1 0.12 0.47 -0.08 -0.09 -0.34 0.05 -0.22 0.09 -0.33 14 1 -0.10 -0.39 0.06 0.14 0.56 -0.08 -0.06 -0.07 0.01 15 1 -0.05 -0.17 0.02 -0.12 -0.54 0.07 0.39 -0.05 -0.08 16 1 0.14 0.55 -0.07 0.09 0.40 -0.05 -0.02 -0.03 0.01 17 1 -0.11 -0.44 0.05 -0.04 -0.17 0.03 -0.10 0.08 0.37 18 1 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.02 -0.10 0.05 19 1 -0.00 0.00 0.00 0.01 0.00 -0.00 -0.03 -0.11 0.05 20 35 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 0.01 0.01 0.00 -0.00 0.01 0.00 -0.08 -0.02 -0.03 25 26 27 A A A Frequencies -- 1047.7395 1060.3415 1081.8241 Red. masses -- 2.6150 2.6418 1.6828 Frc consts -- 1.6913 1.7500 1.1604 IR Inten -- 1.1440 3.3121 2.7386 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.02 0.07 0.02 -0.01 -0.03 0.04 0.04 2 6 0.01 -0.08 0.03 0.05 -0.16 0.04 -0.02 -0.02 0.04 3 6 0.02 0.12 -0.05 0.07 0.21 -0.10 0.13 -0.02 -0.09 4 6 -0.04 -0.07 0.04 -0.10 -0.10 0.07 -0.12 0.07 0.06 5 1 -0.18 -0.10 0.13 -0.17 -0.11 0.15 0.37 0.20 -0.32 6 1 -0.05 0.05 0.04 -0.13 -0.03 0.11 -0.05 -0.35 0.04 7 1 -0.06 0.05 -0.01 -0.10 -0.00 0.03 -0.15 -0.42 0.26 8 6 0.05 -0.01 0.08 -0.03 -0.01 -0.04 0.03 -0.02 -0.03 9 6 -0.09 0.00 -0.18 -0.01 0.01 0.07 -0.01 -0.00 -0.02 10 6 -0.09 0.02 0.02 0.10 -0.02 -0.01 -0.02 0.01 0.04 11 6 0.01 0.03 0.20 -0.02 -0.00 -0.08 0.02 -0.01 -0.03 12 6 0.00 -0.02 -0.09 -0.04 0.00 0.04 -0.03 -0.01 -0.03 13 1 0.22 -0.07 -0.28 -0.23 0.16 0.22 -0.02 0.05 -0.04 14 1 0.31 -0.03 0.31 -0.26 0.02 -0.16 0.15 -0.04 0.01 15 1 -0.10 0.03 0.02 0.13 -0.02 0.05 0.01 0.01 0.17 16 1 0.13 -0.08 -0.40 -0.23 0.08 0.28 -0.02 0.01 -0.01 17 1 0.32 -0.03 0.16 -0.20 0.10 -0.11 0.17 -0.01 0.01 18 1 0.06 0.20 -0.13 0.13 0.25 -0.20 0.05 -0.05 0.05 19 1 0.06 0.23 -0.11 0.10 0.36 -0.18 0.14 -0.26 0.05 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 21 1 0.02 -0.04 0.04 0.10 -0.09 0.06 -0.22 0.19 0.03 28 29 30 A A A Frequencies -- 1097.2734 1107.4649 1184.1708 Red. masses -- 1.4515 1.5495 1.1407 Frc consts -- 1.0297 1.1197 0.9424 IR Inten -- 1.1565 7.4602 0.1673 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.02 0.03 -0.01 0.04 -0.00 0.00 0.01 2 6 0.03 -0.01 0.03 -0.01 0.03 -0.05 0.01 -0.00 -0.00 3 6 -0.10 -0.04 -0.07 0.00 0.01 0.07 -0.00 0.00 -0.00 4 6 0.08 0.01 0.06 0.00 -0.02 -0.05 0.00 -0.00 0.00 5 1 -0.19 -0.12 -0.09 -0.00 0.00 0.12 -0.01 -0.01 0.00 6 1 0.24 0.25 -0.30 -0.09 -0.01 0.12 0.00 0.01 -0.00 7 1 -0.25 -0.07 0.01 0.18 0.15 -0.08 -0.00 0.01 -0.00 8 6 0.04 -0.01 -0.03 0.08 -0.02 -0.05 -0.02 0.00 -0.01 9 6 -0.04 0.01 -0.02 -0.06 0.01 -0.05 0.04 -0.01 -0.04 10 6 0.02 -0.00 0.04 0.02 0.01 0.07 0.01 0.01 0.07 11 6 0.01 -0.00 -0.02 0.03 -0.01 -0.05 -0.05 0.01 -0.02 12 6 -0.05 0.01 -0.01 -0.09 0.02 -0.02 0.01 -0.00 -0.01 13 1 -0.18 0.06 0.11 -0.33 0.11 0.20 0.12 -0.05 -0.12 14 1 0.07 -0.02 -0.01 0.22 -0.06 0.01 -0.44 0.09 -0.14 15 1 0.07 0.02 0.24 0.11 0.03 0.46 0.15 0.05 0.64 16 1 -0.14 0.04 0.06 -0.21 0.06 0.08 0.36 -0.13 -0.33 17 1 0.16 -0.04 0.01 0.37 -0.11 0.04 -0.18 0.04 -0.07 18 1 -0.19 0.44 0.02 0.07 -0.23 -0.01 -0.00 0.00 -0.00 19 1 0.18 -0.26 0.14 -0.16 0.14 -0.05 0.00 0.00 0.00 20 35 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 21 1 0.16 0.27 0.09 -0.22 -0.22 -0.12 -0.04 -0.03 -0.01 31 32 33 A A A Frequencies -- 1198.2231 1208.0721 1232.5534 Red. masses -- 1.3799 1.1454 2.2220 Frc consts -- 1.1672 0.9849 1.9889 IR Inten -- 11.6480 0.5027 23.0316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 -0.03 0.00 -0.00 -0.01 0.23 -0.06 -0.05 2 6 -0.01 -0.06 -0.04 -0.00 -0.00 0.00 -0.16 0.02 0.00 3 6 0.02 0.02 0.04 0.00 0.00 0.00 0.04 -0.06 0.08 4 6 -0.02 -0.01 -0.03 -0.00 -0.00 -0.00 -0.03 0.02 -0.04 5 1 0.03 0.02 0.06 0.01 0.00 -0.00 0.11 0.08 0.01 6 1 -0.07 -0.04 0.08 -0.00 -0.01 0.00 -0.07 -0.09 0.07 7 1 0.10 0.05 -0.02 0.00 -0.00 0.00 0.13 -0.00 0.01 8 6 0.02 -0.00 0.03 -0.05 0.01 -0.01 0.03 -0.01 -0.00 9 6 0.02 -0.00 0.03 0.04 -0.01 -0.03 -0.06 0.01 -0.03 10 6 -0.01 0.00 0.00 0.01 -0.00 -0.00 0.02 -0.00 -0.00 11 6 0.03 -0.01 -0.03 0.05 -0.01 0.02 -0.05 0.02 0.06 12 6 -0.03 0.01 0.02 -0.04 0.01 0.04 0.03 -0.00 -0.02 13 1 0.01 -0.00 -0.02 -0.37 0.15 0.34 -0.13 0.04 0.15 14 1 0.03 -0.02 -0.03 0.47 -0.09 0.15 -0.27 0.06 -0.00 15 1 0.03 0.01 0.14 0.01 -0.00 -0.01 0.02 -0.00 0.02 16 1 0.11 -0.03 -0.05 0.34 -0.12 -0.32 -0.18 0.05 0.07 17 1 0.32 -0.04 0.14 -0.44 0.09 -0.14 -0.24 0.05 -0.10 18 1 0.08 -0.03 -0.04 0.01 0.01 -0.00 0.10 0.03 -0.04 19 1 -0.07 0.03 0.00 -0.00 0.00 -0.00 -0.11 0.05 -0.02 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.76 0.42 0.12 0.07 0.05 0.02 0.17 0.73 0.14 34 35 36 A A A Frequencies -- 1292.3512 1317.7335 1345.2498 Red. masses -- 2.0540 1.1271 2.3138 Frc consts -- 2.0212 1.1531 2.4670 IR Inten -- 0.3898 6.9299 0.4997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.19 -0.00 -0.01 -0.01 0.03 -0.01 0.08 2 6 0.09 -0.09 -0.03 0.01 0.03 0.04 -0.04 0.04 -0.01 3 6 -0.02 0.06 0.06 0.02 -0.02 0.02 0.00 -0.06 -0.00 4 6 0.01 -0.04 -0.04 -0.04 -0.01 -0.07 -0.02 0.03 0.02 5 1 -0.01 -0.02 0.12 0.07 0.05 0.09 0.02 0.03 -0.07 6 1 -0.07 0.09 0.08 -0.15 -0.10 0.15 0.02 -0.09 -0.03 7 1 0.11 0.15 -0.10 0.19 0.05 -0.04 -0.02 -0.08 0.06 8 6 -0.08 0.01 -0.06 0.00 0.00 0.00 -0.15 0.03 -0.03 9 6 0.06 -0.02 -0.05 -0.01 0.00 0.01 0.09 -0.03 -0.08 10 6 0.01 0.01 0.06 -0.00 -0.00 -0.01 0.03 0.01 0.15 11 6 -0.06 0.01 -0.05 0.01 -0.00 0.00 -0.12 0.02 -0.03 12 6 0.03 -0.02 -0.06 -0.00 0.00 0.01 0.12 -0.04 -0.09 13 1 0.18 -0.07 -0.21 -0.01 0.01 0.01 -0.25 0.10 0.27 14 1 0.27 -0.05 0.06 -0.02 0.01 -0.01 0.02 0.00 0.02 15 1 -0.03 -0.01 -0.12 -0.00 -0.00 -0.00 -0.06 -0.02 -0.26 16 1 -0.12 0.04 0.12 0.02 -0.01 -0.01 -0.02 0.00 0.02 17 1 -0.14 0.04 -0.08 0.01 -0.01 0.01 0.37 -0.08 0.14 18 1 0.06 -0.01 -0.06 0.18 0.65 -0.32 0.03 0.17 -0.07 19 1 -0.17 -0.23 0.17 -0.13 -0.43 0.21 0.11 0.28 -0.17 20 35 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.31 0.61 0.00 0.02 -0.24 0.00 0.44 -0.36 0.01 37 38 39 A A A Frequencies -- 1369.8207 1385.9254 1419.9108 Red. masses -- 1.3059 1.3293 1.2255 Frc consts -- 1.4438 1.5044 1.4558 IR Inten -- 4.4518 3.7051 3.0967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.07 0.04 -0.01 0.06 0.00 -0.00 0.00 2 6 0.02 0.01 -0.03 -0.08 0.04 0.00 -0.02 0.01 0.00 3 6 -0.02 -0.10 0.04 0.03 0.07 -0.06 0.01 0.01 -0.01 4 6 -0.02 0.04 0.01 0.03 -0.01 -0.01 -0.08 -0.08 0.07 5 1 0.06 0.06 -0.06 -0.13 -0.06 0.07 0.50 0.12 -0.28 6 1 0.03 -0.09 -0.06 -0.04 -0.02 0.10 0.15 0.36 -0.40 7 1 0.04 -0.07 0.07 -0.10 -0.05 -0.01 0.29 0.46 -0.10 8 6 0.04 -0.01 0.00 0.02 -0.00 0.01 0.00 0.00 0.00 9 6 0.01 -0.00 -0.02 0.02 -0.01 -0.04 0.01 -0.00 -0.01 10 6 -0.01 -0.00 -0.04 -0.00 -0.00 -0.02 -0.00 -0.00 -0.00 11 6 -0.01 0.00 -0.02 -0.05 0.01 -0.01 -0.01 0.00 -0.00 12 6 -0.05 0.02 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 13 1 0.27 -0.11 -0.26 0.15 -0.06 -0.14 0.02 -0.02 -0.01 14 1 0.26 -0.05 0.07 0.21 -0.04 0.07 0.03 -0.00 0.01 15 1 0.05 0.01 0.20 0.04 0.01 0.18 0.01 0.00 0.03 16 1 -0.16 0.05 0.14 -0.20 0.07 0.17 -0.03 0.01 0.03 17 1 -0.32 0.06 -0.11 -0.28 0.05 -0.09 -0.03 0.00 -0.01 18 1 0.08 0.32 -0.18 -0.09 -0.27 0.18 -0.02 -0.02 0.04 19 1 0.15 0.50 -0.25 -0.10 -0.39 0.16 -0.03 -0.07 0.02 20 35 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 1 0.15 -0.08 -0.02 0.47 -0.34 0.04 0.09 -0.08 0.01 40 41 42 A A A Frequencies -- 1487.8821 1491.4129 1498.7497 Red. masses -- 1.8102 1.1546 1.0405 Frc consts -- 2.3611 1.5132 1.3771 IR Inten -- 7.5933 2.1879 11.9248 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 -0.13 0.01 0.00 0.04 0.00 -0.00 -0.01 2 6 0.01 -0.01 0.03 -0.02 0.02 -0.01 -0.00 0.00 0.00 3 6 -0.03 0.00 0.02 -0.06 0.01 0.02 -0.00 -0.01 -0.02 4 6 0.01 -0.01 -0.00 0.01 -0.01 -0.00 -0.01 -0.02 -0.04 5 1 0.07 0.02 -0.07 0.14 0.05 -0.04 0.32 0.22 0.58 6 1 -0.09 0.08 0.14 -0.10 0.15 0.14 -0.06 0.52 -0.04 7 1 -0.17 0.05 -0.06 -0.19 0.03 -0.06 -0.02 -0.44 0.16 8 6 -0.05 0.02 0.06 0.03 -0.01 -0.02 -0.01 0.00 0.00 9 6 0.12 -0.03 -0.03 -0.04 0.01 0.00 0.00 -0.00 0.00 10 6 -0.03 -0.01 -0.10 0.01 0.00 0.04 0.00 -0.00 -0.00 11 6 -0.10 0.03 0.03 0.03 -0.01 -0.01 -0.01 0.00 -0.00 12 6 0.08 -0.02 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 13 1 -0.08 0.05 0.19 0.01 -0.01 -0.05 0.01 0.01 -0.00 14 1 0.25 -0.04 0.16 -0.10 0.01 -0.06 0.02 -0.00 0.01 15 1 0.11 0.04 0.51 -0.04 -0.01 -0.17 0.01 0.00 0.01 16 1 -0.21 0.09 0.30 0.06 -0.03 -0.09 0.00 -0.00 0.00 17 1 0.11 -0.01 0.13 -0.06 0.01 -0.05 0.02 -0.00 0.01 18 1 0.16 -0.13 -0.25 0.29 -0.30 -0.47 -0.06 0.01 0.06 19 1 0.30 -0.03 0.11 0.59 -0.06 0.20 -0.01 0.04 -0.05 20 35 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.22 0.11 0.01 0.11 -0.05 0.01 -0.00 -0.02 -0.00 43 44 45 A A A Frequencies -- 1505.3470 1530.9218 1620.9162 Red. masses -- 1.0650 2.1321 5.1786 Frc consts -- 1.4219 2.9442 8.0164 IR Inten -- 9.7960 7.0428 0.8161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.12 -0.04 -0.04 -0.08 -0.01 -0.27 2 6 -0.00 -0.00 0.00 -0.03 0.01 0.01 0.02 -0.01 0.03 3 6 -0.03 0.03 -0.00 -0.01 0.01 -0.00 0.00 0.00 -0.00 4 6 -0.04 0.03 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 5 1 -0.25 -0.04 0.26 -0.05 -0.02 -0.00 -0.00 -0.00 0.00 6 1 0.26 -0.26 -0.45 0.03 -0.05 -0.04 0.00 -0.00 -0.01 7 1 0.57 -0.18 0.21 0.06 0.01 0.01 0.01 0.00 0.00 8 6 0.00 0.00 0.01 -0.09 0.01 -0.07 0.17 -0.02 0.16 9 6 0.01 -0.00 -0.01 -0.07 0.03 0.12 -0.01 -0.02 -0.20 10 6 -0.01 0.00 -0.01 0.09 -0.03 -0.03 0.09 0.02 0.34 11 6 -0.00 0.00 0.01 -0.13 0.02 -0.08 -0.14 0.01 -0.18 12 6 0.01 -0.00 -0.01 -0.04 0.03 0.11 -0.02 0.03 0.18 13 1 -0.03 0.02 0.03 0.36 -0.13 -0.24 0.25 -0.07 -0.06 14 1 -0.02 0.00 0.00 0.47 -0.10 0.11 0.25 -0.07 -0.07 15 1 -0.00 0.00 0.03 0.12 -0.03 0.01 -0.10 -0.04 -0.49 16 1 -0.04 0.01 0.03 0.35 -0.11 -0.25 -0.22 0.05 -0.03 17 1 -0.02 0.01 0.00 0.44 -0.10 0.09 -0.34 0.08 -0.01 18 1 0.08 -0.18 -0.16 0.02 -0.05 -0.04 -0.00 0.01 0.00 19 1 0.21 -0.08 0.12 0.05 -0.04 0.04 -0.01 -0.01 0.01 20 35 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 21 1 -0.01 0.01 0.00 -0.05 0.02 0.01 -0.21 0.09 0.00 46 47 48 A A A Frequencies -- 1640.3119 3030.8995 3035.5409 Red. masses -- 5.3280 1.0702 1.0370 Frc consts -- 8.4464 5.7926 5.6300 IR Inten -- 0.7653 21.7675 21.8540 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.05 0.07 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.02 -0.01 -0.01 -0.00 -0.00 0.01 -0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.03 -0.04 -0.05 0.01 -0.01 -0.01 4 6 -0.00 0.00 0.00 0.00 0.02 0.00 -0.03 -0.04 0.02 5 1 0.01 0.01 -0.00 0.08 -0.19 0.03 -0.25 0.58 -0.08 6 1 -0.00 0.01 0.00 -0.10 -0.01 -0.06 0.48 0.04 0.28 7 1 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.09 -0.20 -0.44 8 6 0.27 -0.06 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 9 6 -0.23 0.07 0.14 -0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.12 -0.04 -0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.26 0.06 0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 12 6 0.26 -0.08 -0.15 0.00 -0.00 0.00 -0.00 0.00 -0.00 13 1 -0.26 0.12 0.34 -0.00 0.00 -0.00 0.00 0.00 0.00 14 1 0.28 -0.04 0.20 -0.00 0.00 0.00 -0.00 -0.00 0.00 15 1 0.16 -0.03 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 16 1 0.21 -0.08 -0.27 -0.00 0.00 -0.00 -0.00 0.00 -0.00 17 1 -0.31 0.05 -0.19 -0.00 0.00 0.00 -0.00 -0.00 0.00 18 1 -0.00 0.03 0.01 -0.20 -0.03 -0.15 -0.05 -0.01 -0.04 19 1 -0.02 0.03 -0.02 -0.20 0.44 0.79 -0.04 0.09 0.16 20 35 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 21 1 0.02 -0.02 -0.01 0.02 0.01 -0.10 0.00 0.00 -0.02 49 50 51 A A A Frequencies -- 3082.9488 3094.8761 3109.3539 Red. masses -- 1.0959 1.0971 1.1012 Frc consts -- 6.1368 6.1911 6.2728 IR Inten -- 3.4333 35.5933 16.6289 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 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 3 6 -0.05 -0.01 -0.05 0.03 0.00 0.02 -0.02 -0.01 -0.03 4 6 0.04 -0.02 0.03 0.05 -0.06 -0.02 -0.03 -0.03 -0.07 5 1 -0.13 0.32 -0.04 -0.25 0.59 -0.09 -0.02 0.03 -0.02 6 1 -0.42 -0.05 -0.24 -0.30 -0.05 -0.18 0.48 0.04 0.26 7 1 0.03 -0.06 -0.10 -0.08 0.19 0.46 -0.14 0.28 0.62 8 6 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 11 6 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 -0.02 14 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 15 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 17 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 18 1 0.65 0.05 0.40 -0.37 -0.03 -0.23 0.33 0.03 0.20 19 1 -0.05 0.09 0.16 0.00 -0.00 0.00 -0.04 0.07 0.13 20 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 21 1 0.01 0.01 -0.09 -0.00 -0.00 0.03 0.03 0.02 -0.19 52 53 54 A A A Frequencies -- 3124.1657 3155.2270 3163.9673 Red. masses -- 1.0880 1.0869 1.0868 Frc consts -- 6.2567 6.3751 6.4104 IR Inten -- 6.7299 5.6952 0.0859 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 -0.08 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 6 -0.01 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 -0.01 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 1 0.07 0.01 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 7 1 -0.02 0.04 0.08 -0.00 0.00 0.00 0.00 -0.01 -0.01 8 6 -0.00 0.00 0.01 0.02 -0.01 -0.07 -0.01 0.01 0.03 9 6 -0.00 -0.00 -0.00 0.02 -0.00 0.03 0.01 -0.00 0.01 10 6 0.00 -0.00 0.00 -0.02 0.00 0.00 -0.04 0.01 0.01 11 6 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.01 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.00 0.02 13 1 -0.00 0.00 -0.00 -0.03 0.00 -0.04 -0.22 0.01 -0.24 14 1 -0.00 0.00 0.00 -0.04 0.03 0.14 -0.18 0.13 0.63 15 1 -0.00 0.00 0.00 0.21 -0.06 -0.05 0.51 -0.14 -0.11 16 1 0.01 -0.00 0.01 -0.30 0.03 -0.34 -0.10 0.01 -0.11 17 1 0.03 -0.02 -0.09 -0.23 0.15 0.80 0.10 -0.06 -0.34 18 1 0.11 0.01 0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 19 1 -0.04 0.07 0.13 -0.00 0.01 0.01 0.00 -0.00 -0.00 20 35 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 1 -0.13 -0.11 0.95 -0.01 -0.01 0.09 0.00 0.00 -0.03 55 56 57 A A A Frequencies -- 3173.3812 3182.3114 3189.3907 Red. masses -- 1.0905 1.0933 1.0972 Frc consts -- 6.4700 6.5234 6.5760 IR Inten -- 14.3724 18.3726 8.6623 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 4 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 6 1 -0.00 -0.00 -0.00 0.01 0.00 0.00 -0.00 -0.00 -0.00 7 1 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 -0.00 -0.01 8 6 0.01 -0.01 -0.03 0.01 -0.00 -0.01 0.00 -0.00 -0.01 9 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.03 10 6 0.04 -0.01 -0.01 -0.03 0.01 0.01 -0.05 0.01 0.01 11 6 0.01 -0.01 -0.04 0.01 -0.00 -0.02 -0.01 0.01 0.05 12 6 0.02 -0.00 0.03 -0.04 0.00 -0.04 0.03 -0.00 0.03 13 1 -0.28 0.01 -0.31 0.46 -0.03 0.51 -0.33 0.02 -0.36 14 1 -0.12 0.09 0.42 -0.06 0.04 0.21 0.14 -0.10 -0.50 15 1 -0.40 0.11 0.08 0.38 -0.10 -0.09 0.53 -0.14 -0.11 16 1 0.39 -0.04 0.43 0.35 -0.04 0.39 0.26 -0.03 0.29 17 1 -0.09 0.06 0.30 -0.05 0.03 0.16 -0.04 0.02 0.12 18 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 19 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 20 35 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 21 1 -0.00 -0.00 0.02 0.00 -0.00 0.00 -0.00 -0.00 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 35 and mass 78.91834 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 198.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1247.204930 3073.752092 3585.903524 X 0.998482 -0.054987 -0.003041 Y 0.054948 0.998423 -0.011522 Z 0.003670 0.011338 0.999929 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06945 0.02818 0.02415 Rotational constants (GHZ): 1.44703 0.58715 0.50329 1 imaginary frequencies ignored. Zero-point vibrational energy 459063.9 (Joules/Mol) 109.71891 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 67.31 132.35 225.25 304.02 362.82 (Kelvin) 394.53 412.86 595.67 602.70 754.58 851.78 903.57 921.42 1024.48 1096.81 1129.46 1163.03 1228.74 1278.17 1343.97 1410.48 1439.47 1468.15 1507.46 1525.59 1556.50 1578.73 1593.39 1703.76 1723.98 1738.15 1773.37 1859.41 1895.92 1935.51 1970.87 1994.04 2042.93 2140.73 2145.81 2156.37 2165.86 2202.66 2332.14 2360.04 4360.79 4367.47 4435.68 4452.84 4473.67 4494.98 4539.67 4552.24 4565.79 4578.64 4588.82 Zero-point correction= 0.174848 (Hartree/Particle) Thermal correction to Energy= 0.183985 Thermal correction to Enthalpy= 0.184930 Thermal correction to Gibbs Free Energy= 0.138958 Sum of electronic and zero-point Energies= -2923.651901 Sum of electronic and thermal Energies= -2923.642764 Sum of electronic and thermal Enthalpies= -2923.641820 Sum of electronic and thermal Free Energies= -2923.687791 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 115.453 34.843 96.755 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.754 Rotational 0.889 2.981 30.998 Vibrational 113.675 28.881 24.003 Vibration 1 0.595 1.979 4.949 Vibration 2 0.602 1.955 3.617 Vibration 3 0.620 1.895 2.591 Vibration 4 0.643 1.824 2.032 Vibration 5 0.664 1.759 1.715 Vibration 6 0.677 1.721 1.570 Vibration 7 0.684 1.698 1.492 Vibration 8 0.778 1.440 0.913 Vibration 9 0.782 1.429 0.896 Vibration 10 0.879 1.196 0.600 Vibration 11 0.949 1.049 0.464 Q Log10(Q) Ln(Q) Total Bot 0.121286D-63 -63.916189 -147.172464 Total V=0 0.322356D+17 16.508335 38.011847 Vib (Bot) 0.834443D-78 -78.078603 -179.782628 Vib (Bot) 1 0.442022D+01 0.645444 1.486189 Vib (Bot) 2 0.223441D+01 0.349163 0.803978 Vib (Bot) 3 0.129267D+01 0.111486 0.256706 Vib (Bot) 4 0.939464D+00 -0.027120 -0.062446 Vib (Bot) 5 0.773160D+00 -0.111731 -0.257270 Vib (Bot) 6 0.703262D+00 -0.152883 -0.352026 Vib (Bot) 7 0.667532D+00 -0.175528 -0.404168 Vib (Bot) 8 0.426054D+00 -0.370535 -0.853188 Vib (Bot) 9 0.419523D+00 -0.377244 -0.868636 Vib (Bot) 10 0.306514D+00 -0.513550 -1.182493 Vib (Bot) 11 0.254289D+00 -0.594673 -1.369285 Vib (V=0) 0.221779D+03 2.345921 5.401682 Vib (V=0) 1 0.494841D+01 0.694465 1.599066 Vib (V=0) 2 0.278967D+01 0.445553 1.025924 Vib (V=0) 3 0.188600D+01 0.275541 0.634456 Vib (V=0) 4 0.156423D+01 0.194301 0.447396 Vib (V=0) 5 0.142075D+01 0.152517 0.351183 Vib (V=0) 6 0.136289D+01 0.134460 0.309607 Vib (V=0) 7 0.133403D+01 0.125164 0.288201 Vib (V=0) 8 0.115690D+01 0.063297 0.145747 Vib (V=0) 9 0.115269D+01 0.061711 0.142095 Vib (V=0) 10 0.108647D+01 0.036019 0.082937 Vib (V=0) 11 0.106095D+01 0.025694 0.059163 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.109513D+09 8.039466 18.511555 Rotational 0.132724D+07 6.122948 14.098609 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000511 -0.000000285 -0.000000549 2 6 0.000000170 0.000000471 0.000001540 3 6 -0.000001004 0.000000179 -0.000000884 4 6 0.000000871 -0.000000356 0.000000176 5 1 0.000000239 0.000000480 -0.000000551 6 1 0.000000789 0.000000745 0.000000137 7 1 0.000000388 0.000000573 0.000000045 8 6 -0.000000017 0.000000361 -0.000000168 9 6 0.000000358 -0.000000357 0.000000277 10 6 -0.000000004 -0.000000098 -0.000000306 11 6 -0.000000288 -0.000000102 0.000000079 12 6 -0.000000424 -0.000000079 -0.000000364 13 1 -0.000000288 -0.000000267 -0.000000410 14 1 -0.000000306 -0.000000072 -0.000000038 15 1 -0.000000086 -0.000000144 0.000000025 16 1 0.000000211 -0.000000334 0.000000150 17 1 0.000000494 -0.000000407 0.000000143 18 1 -0.000000677 -0.000000029 0.000000504 19 1 -0.000000148 0.000000126 0.000000132 20 35 -0.000000049 -0.000000262 -0.000000190 21 1 0.000000283 -0.000000144 0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001540 RMS 0.000000425 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003066 RMS 0.000000584 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00382 0.00262 0.00408 0.01618 0.01684 Eigenvalues --- 0.01741 0.02122 0.02316 0.02447 0.02633 Eigenvalues --- 0.02816 0.02885 0.03300 0.03604 0.03875 Eigenvalues --- 0.04463 0.04621 0.05776 0.07492 0.09760 Eigenvalues --- 0.10925 0.11274 0.11515 0.11968 0.12150 Eigenvalues --- 0.12365 0.12731 0.12894 0.14132 0.16022 Eigenvalues --- 0.17257 0.18723 0.19263 0.19582 0.19780 Eigenvalues --- 0.20607 0.25246 0.27983 0.28330 0.30021 Eigenvalues --- 0.32619 0.32796 0.33409 0.33838 0.34283 Eigenvalues --- 0.34549 0.35210 0.35355 0.35510 0.35568 Eigenvalues --- 0.35744 0.36014 0.40849 0.41197 0.45748 Eigenvalues --- 0.46137 0.50425 Eigenvectors required to have negative eigenvalues: D15 D16 D18 D17 D19 1 -0.34543 -0.34078 -0.33561 -0.33252 -0.33096 D21 D20 D22 D23 D1 1 -0.32663 -0.32270 -0.32198 -0.31371 0.06430 Angle between quadratic step and forces= 89.33 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84214 0.00000 0.00000 0.00000 0.00000 2.84214 R2 2.63803 -0.00000 0.00000 -0.00000 -0.00000 2.63802 R3 2.64130 0.00000 0.00000 0.00000 0.00000 2.64130 R4 2.94032 0.00000 0.00000 -0.00000 -0.00000 2.94032 R5 3.83142 -0.00000 0.00000 -0.00000 -0.00000 3.83141 R6 2.05088 0.00000 0.00000 -0.00000 -0.00000 2.05088 R7 2.89196 0.00000 0.00000 0.00001 0.00001 2.89197 R8 2.05857 0.00000 0.00000 0.00000 0.00000 2.05857 R9 2.06704 0.00000 0.00000 0.00000 0.00000 2.06704 R10 2.06452 -0.00000 0.00000 -0.00000 -0.00000 2.06452 R11 2.06249 -0.00000 0.00000 -0.00000 -0.00000 2.06249 R12 2.06070 0.00000 0.00000 0.00000 0.00000 2.06070 R13 2.63081 -0.00000 0.00000 -0.00000 -0.00000 2.63080 R14 2.04977 0.00000 0.00000 0.00000 0.00000 2.04977 R15 2.62437 0.00000 0.00000 0.00000 0.00000 2.62437 R16 2.04758 0.00000 0.00000 0.00000 0.00000 2.04758 R17 2.63278 -0.00000 0.00000 -0.00000 -0.00000 2.63278 R18 2.04736 -0.00000 0.00000 -0.00000 -0.00000 2.04736 R19 2.62240 -0.00000 0.00000 -0.00000 -0.00000 2.62240 R20 2.04771 -0.00000 0.00000 0.00000 0.00000 2.04771 R21 2.04647 -0.00000 0.00000 -0.00000 -0.00000 2.04647 A1 2.06865 -0.00000 0.00000 -0.00000 -0.00000 2.06865 A2 2.14605 0.00000 0.00000 0.00000 0.00000 2.14605 A3 2.06817 -0.00000 0.00000 -0.00000 -0.00000 2.06817 A4 2.05947 0.00000 0.00000 0.00001 0.00001 2.05948 A5 1.91474 -0.00000 0.00000 -0.00000 -0.00000 1.91474 A6 1.89183 -0.00000 0.00000 -0.00000 -0.00000 1.89182 A7 1.91253 -0.00000 0.00000 -0.00000 -0.00000 1.91252 A8 1.90505 -0.00000 0.00000 -0.00000 -0.00000 1.90505 A9 1.75558 0.00000 0.00000 0.00000 0.00000 1.75558 A10 2.03968 0.00000 0.00000 0.00001 0.00001 2.03969 A11 1.90664 -0.00000 0.00000 -0.00000 -0.00000 1.90664 A12 1.86064 -0.00000 0.00000 -0.00000 -0.00000 1.86064 A13 1.90463 -0.00000 0.00000 0.00000 0.00000 1.90463 A14 1.89585 -0.00000 0.00000 0.00000 0.00000 1.89585 A15 1.84652 0.00000 0.00000 -0.00001 -0.00001 1.84652 A16 1.90570 0.00000 0.00000 0.00000 0.00000 1.90571 A17 1.95606 0.00000 0.00000 0.00001 0.00001 1.95606 A18 1.95792 0.00000 0.00000 0.00000 0.00000 1.95792 A19 1.88288 -0.00000 0.00000 -0.00000 -0.00000 1.88288 A20 1.87897 -0.00000 0.00000 -0.00000 -0.00000 1.87897 A21 1.87928 -0.00000 0.00000 -0.00000 -0.00000 1.87928 A22 2.11103 0.00000 0.00000 0.00000 0.00000 2.11103 A23 2.08617 -0.00000 0.00000 -0.00000 -0.00000 2.08617 A24 2.08598 -0.00000 0.00000 -0.00000 -0.00000 2.08598 A25 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A26 2.09018 -0.00000 0.00000 -0.00000 -0.00000 2.09018 A27 2.09872 0.00000 0.00000 0.00000 0.00000 2.09872 A28 2.08644 -0.00000 0.00000 -0.00000 -0.00000 2.08644 A29 2.09896 0.00000 0.00000 0.00000 0.00000 2.09896 A30 2.09774 0.00000 0.00000 0.00000 0.00000 2.09774 A31 2.10048 0.00000 0.00000 0.00000 0.00000 2.10048 A32 2.09425 -0.00000 0.00000 0.00000 0.00000 2.09425 A33 2.08844 -0.00000 0.00000 -0.00000 -0.00000 2.08843 A34 2.10591 0.00000 0.00000 0.00000 0.00000 2.10591 A35 2.08777 0.00000 0.00000 0.00000 0.00000 2.08777 A36 2.08918 -0.00000 0.00000 -0.00000 -0.00000 2.08918 D1 1.87443 -0.00000 0.00000 0.00002 0.00002 1.87445 D2 -2.20245 0.00000 0.00000 0.00003 0.00003 -2.20242 D3 -0.30088 -0.00000 0.00000 0.00003 0.00003 -0.30085 D4 -1.23979 -0.00000 0.00000 0.00002 0.00002 -1.23977 D5 0.96652 0.00000 0.00000 0.00002 0.00002 0.96654 D6 2.86809 -0.00000 0.00000 0.00002 0.00002 2.86811 D7 -3.10054 -0.00000 0.00000 -0.00001 -0.00001 -3.10055 D8 0.04317 -0.00000 0.00000 -0.00001 -0.00001 0.04316 D9 0.01492 0.00000 0.00000 -0.00000 -0.00000 0.01492 D10 -3.12456 -0.00000 0.00000 -0.00001 -0.00001 -3.12456 D11 3.10352 0.00000 0.00000 0.00001 0.00001 3.10353 D12 -0.06541 0.00000 0.00000 0.00001 0.00001 -0.06540 D13 -0.01071 0.00000 0.00000 0.00000 0.00000 -0.01071 D14 3.10355 0.00000 0.00000 0.00001 0.00001 3.10355 D15 0.03986 0.00000 0.00000 -0.00006 -0.00006 0.03979 D16 2.21214 0.00000 0.00000 -0.00006 -0.00006 2.21208 D17 -2.08325 -0.00000 0.00000 -0.00007 -0.00007 -2.08332 D18 -2.16752 -0.00000 0.00000 -0.00007 -0.00007 -2.16758 D19 0.00476 0.00000 0.00000 -0.00006 -0.00006 0.00470 D20 1.99256 -0.00000 0.00000 -0.00007 -0.00007 1.99249 D21 2.20861 0.00000 0.00000 -0.00006 -0.00006 2.20855 D22 -1.90229 0.00000 0.00000 -0.00006 -0.00006 -1.90235 D23 0.08550 -0.00000 0.00000 -0.00007 -0.00007 0.08543 D24 -3.06371 0.00000 0.00000 0.00003 0.00003 -3.06368 D25 -0.97859 0.00000 0.00000 0.00003 0.00003 -0.97856 D26 1.13806 0.00000 0.00000 0.00003 0.00003 1.13809 D27 1.04617 -0.00000 0.00000 0.00002 0.00002 1.04619 D28 3.13130 -0.00000 0.00000 0.00002 0.00002 3.13132 D29 -1.03524 0.00000 0.00000 0.00003 0.00003 -1.03522 D30 -0.95912 0.00000 0.00000 0.00003 0.00003 -0.95909 D31 1.12600 0.00000 0.00000 0.00003 0.00003 1.12603 D32 -3.04054 0.00000 0.00000 0.00003 0.00003 -3.04051 D33 -0.00839 -0.00000 0.00000 -0.00000 -0.00000 -0.00839 D34 -3.14027 0.00000 0.00000 0.00000 0.00000 -3.14027 D35 3.13109 0.00000 0.00000 0.00000 0.00000 3.13109 D36 -0.00079 0.00000 0.00000 0.00001 0.00001 -0.00079 D37 -0.00261 0.00000 0.00000 0.00000 0.00000 -0.00260 D38 -3.13361 0.00000 0.00000 0.00000 0.00000 -3.13361 D39 3.12923 0.00000 0.00000 0.00000 0.00000 3.12923 D40 -0.00178 0.00000 0.00000 0.00000 0.00000 -0.00178 D41 0.00676 -0.00000 0.00000 -0.00000 -0.00000 0.00676 D42 -3.12800 -0.00000 0.00000 -0.00000 -0.00000 -3.12800 D43 3.13778 -0.00000 0.00000 -0.00000 -0.00000 3.13777 D44 0.00301 -0.00000 0.00000 -0.00000 -0.00000 0.00301 D45 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D46 -3.11424 -0.00000 0.00000 -0.00000 -0.00000 -3.11424 D47 3.13479 -0.00000 0.00000 -0.00000 -0.00000 3.13478 D48 0.02055 -0.00000 0.00000 -0.00000 -0.00000 0.02055 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000113 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-7.472870D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.504 -DE/DX = 0.0 ! ! R2 R(1,8) 1.396 -DE/DX = 0.0 ! ! R3 R(1,12) 1.3977 -DE/DX = 0.0 ! ! R4 R(2,3) 1.556 -DE/DX = 0.0 ! ! R5 R(2,20) 2.0275 -DE/DX = 0.0 ! ! R6 R(2,21) 1.0853 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5304 -DE/DX = 0.0 ! ! R8 R(3,18) 1.0893 -DE/DX = 0.0 ! ! R9 R(3,19) 1.0938 -DE/DX = 0.0 ! ! R10 R(4,5) 1.0925 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0914 -DE/DX = 0.0 ! ! R12 R(4,7) 1.0905 -DE/DX = 0.0 ! ! R13 R(8,9) 1.3922 -DE/DX = 0.0 ! ! R14 R(8,17) 1.0847 -DE/DX = 0.0 ! ! R15 R(9,10) 1.3888 -DE/DX = 0.0 ! ! R16 R(9,16) 1.0835 -DE/DX = 0.0 ! ! R17 R(10,11) 1.3932 -DE/DX = 0.0 ! ! R18 R(10,15) 1.0834 -DE/DX = 0.0 ! ! R19 R(11,12) 1.3877 -DE/DX = 0.0 ! ! R20 R(11,14) 1.0836 -DE/DX = 0.0 ! ! R21 R(12,13) 1.0829 -DE/DX = 0.0 ! ! A1 A(2,1,8) 118.5248 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.9596 -DE/DX = 0.0 ! ! A3 A(8,1,12) 118.4976 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.9988 -DE/DX = 0.0 ! ! A5 A(1,2,20) 109.7064 -DE/DX = 0.0 ! ! A6 A(1,2,21) 108.3937 -DE/DX = 0.0 ! ! A7 A(3,2,20) 109.5796 -DE/DX = 0.0 ! ! A8 A(3,2,21) 109.1515 -DE/DX = 0.0 ! ! A9 A(20,2,21) 100.5873 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.8651 -DE/DX = 0.0 ! ! A11 A(2,3,18) 109.2426 -DE/DX = 0.0 ! ! A12 A(2,3,19) 106.6069 -DE/DX = 0.0 ! ! A13 A(4,3,18) 109.127 -DE/DX = 0.0 ! ! A14 A(4,3,19) 108.6242 -DE/DX = 0.0 ! ! A15 A(18,3,19) 105.798 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.1888 -DE/DX = 0.0 ! ! A17 A(3,4,6) 112.0738 -DE/DX = 0.0 ! ! A18 A(3,4,7) 112.1804 -DE/DX = 0.0 ! ! A19 A(5,4,6) 107.8811 -DE/DX = 0.0 ! ! A20 A(5,4,7) 107.6573 -DE/DX = 0.0 ! ! A21 A(6,4,7) 107.675 -DE/DX = 0.0 ! ! A22 A(1,8,9) 120.9531 -DE/DX = 0.0 ! ! A23 A(1,8,17) 119.5287 -DE/DX = 0.0 ! ! A24 A(9,8,17) 119.518 -DE/DX = 0.0 ! ! A25 A(8,9,10) 119.9915 -DE/DX = 0.0 ! ! A26 A(8,9,16) 119.7584 -DE/DX = 0.0 ! ! A27 A(10,9,16) 120.2477 -DE/DX = 0.0 ! ! A28 A(9,10,11) 119.544 -DE/DX = 0.0 ! ! A29 A(9,10,15) 120.2613 -DE/DX = 0.0 ! ! A30 A(11,10,15) 120.1918 -DE/DX = 0.0 ! ! A31 A(10,11,12) 120.3485 -DE/DX = 0.0 ! ! A32 A(10,11,14) 119.9919 -DE/DX = 0.0 ! ! A33 A(12,11,14) 119.6585 -DE/DX = 0.0 ! ! A34 A(1,12,11) 120.6599 -DE/DX = 0.0 ! ! A35 A(1,12,13) 119.6204 -DE/DX = 0.0 ! ! A36 A(11,12,13) 119.7012 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 107.397 -DE/DX = 0.0 ! ! D2 D(8,1,2,20) -126.1911 -DE/DX = 0.0 ! ! D3 D(8,1,2,21) -17.239 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) -71.0346 -DE/DX = 0.0 ! ! D5 D(12,1,2,20) 55.3773 -DE/DX = 0.0 ! ! D6 D(12,1,2,21) 164.3294 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -177.6478 -DE/DX = 0.0 ! ! D8 D(2,1,8,17) 2.4736 -DE/DX = 0.0 ! ! D9 D(12,1,8,9) 0.8548 -DE/DX = 0.0 ! ! D10 D(12,1,8,17) -179.0239 -DE/DX = 0.0 ! ! D11 D(2,1,12,11) 177.8184 -DE/DX = 0.0 ! ! D12 D(2,1,12,13) -3.7477 -DE/DX = 0.0 ! ! D13 D(8,1,12,11) -0.6136 -DE/DX = 0.0 ! ! D14 D(8,1,12,13) 177.8203 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) 2.2836 -DE/DX = 0.0 ! ! D16 D(1,2,3,18) 126.7462 -DE/DX = 0.0 ! ! D17 D(1,2,3,19) -119.3617 -DE/DX = 0.0 ! ! D18 D(20,2,3,4) -124.1896 -DE/DX = 0.0 ! ! D19 D(20,2,3,18) 0.2729 -DE/DX = 0.0 ! ! D20 D(20,2,3,19) 114.165 -DE/DX = 0.0 ! ! D21 D(21,2,3,4) 126.5441 -DE/DX = 0.0 ! ! D22 D(21,2,3,18) -108.9933 -DE/DX = 0.0 ! ! D23 D(21,2,3,19) 4.8988 -DE/DX = 0.0 ! ! D24 D(2,3,4,5) -175.5376 -DE/DX = 0.0 ! ! D25 D(2,3,4,6) -56.0688 -DE/DX = 0.0 ! ! D26 D(2,3,4,7) 65.2061 -DE/DX = 0.0 ! ! D27 D(18,3,4,5) 59.9413 -DE/DX = 0.0 ! ! D28 D(18,3,4,6) 179.4101 -DE/DX = 0.0 ! ! D29 D(18,3,4,7) -59.315 -DE/DX = 0.0 ! ! D30 D(19,3,4,5) -54.9536 -DE/DX = 0.0 ! ! D31 D(19,3,4,6) 64.5152 -DE/DX = 0.0 ! ! D32 D(19,3,4,7) -174.2099 -DE/DX = 0.0 ! ! D33 D(1,8,9,10) -0.4804 -DE/DX = 0.0 ! ! D34 D(1,8,9,16) -179.9241 -DE/DX = 0.0 ! ! D35 D(17,8,9,10) 179.3982 -DE/DX = 0.0 ! ! D36 D(17,8,9,16) -0.0454 -DE/DX = 0.0 ! ! D37 D(8,9,10,11) -0.1495 -DE/DX = 0.0 ! ! D38 D(8,9,10,15) -179.5428 -DE/DX = 0.0 ! ! D39 D(16,9,10,11) 179.2914 -DE/DX = 0.0 ! ! D40 D(16,9,10,15) -0.1019 -DE/DX = 0.0 ! ! D41 D(9,10,11,12) 0.3876 -DE/DX = 0.0 ! ! D42 D(9,10,11,14) -179.2212 -DE/DX = 0.0 ! ! D43 D(15,10,11,12) 179.7813 -DE/DX = 0.0 ! ! D44 D(15,10,11,14) 0.1725 -DE/DX = 0.0 ! ! D45 D(10,11,12,1) -0.0001 -DE/DX = 0.0 ! ! D46 D(10,11,12,13) -178.4328 -DE/DX = 0.0 ! ! D47 D(14,11,12,1) 179.61 -DE/DX = 0.0 ! ! D48 D(14,11,12,13) 1.1774 -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 0.960388D+00 0.244106D+01 0.814251D+01 x 0.603163D+00 0.153309D+01 0.511382D+01 y -0.627955D+00 -0.159610D+01 -0.532402D+01 z -0.405233D+00 -0.103000D+01 -0.343571D+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 0.128199D+03 0.189971D+02 0.211371D+02 aniso 0.476672D+02 0.706356D+01 0.785927D+01 xx 0.106810D+03 0.158276D+02 0.176106D+02 yx 0.194059D+00 0.287567D-01 0.319961D-01 yy 0.122642D+03 0.181737D+02 0.202210D+02 zx -0.340524D+01 -0.504604D+00 -0.561448D+00 zy 0.117709D+02 0.174427D+01 0.194076D+01 zz 0.155144D+03 0.229900D+02 0.255798D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00152434 0.00057391 -0.00075327 6 1.78490069 1.85570099 -1.20281542 6 4.51833151 2.03102798 -0.13365751 6 5.20288136 0.21267528 2.00840197 1 7.10978629 0.63756418 2.67580735 1 3.91751623 0.38527701 3.61212114 1 5.17881303 -1.75484176 1.39622239 6 -1.94909516 0.92942263 1.51693708 6 -3.60091399 -0.70543160 2.74977215 6 -3.33544874 -3.30059508 2.46344614 6 -1.41362617 -4.24802950 0.93358624 6 0.23613419 -2.61451935 -0.28579775 1 1.69277566 -3.37048379 -1.50840563 1 -1.20877119 -6.26980932 0.68145621 1 -4.62491518 -4.58006659 3.40786475 1 -5.10132861 0.05535662 3.91705014 1 -2.18114181 2.95420642 1.73596891 1 5.86515786 1.79757541 -1.67289852 1 4.76550348 3.96906952 0.54128723 35 1.92140975 1.25341120 -4.98413250 1 0.92059480 3.71475915 -1.14832363 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.960388D+00 0.244106D+01 0.814251D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.960388D+00 0.244106D+01 0.814251D+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 0.128199D+03 0.189971D+02 0.211371D+02 aniso 0.476672D+02 0.706356D+01 0.785927D+01 xx 0.128455D+03 0.190351D+02 0.211794D+02 yx 0.125979D+02 0.186681D+01 0.207711D+01 yy 0.125817D+03 0.186441D+02 0.207444D+02 zx -0.224276D+02 -0.332342D+01 -0.369781D+01 zy -0.951617D+01 -0.141015D+01 -0.156900D+01 zz 0.130324D+03 0.193121D+02 0.214876D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C9H11Br1\ESSELMAN\10-Au g-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C9H11Br 1-bromo-1-phenylpropane\\0,1\C,-0.0009209413,-0 .0001847065,-0.000139833\C,-0.000816212,0.0022074402,1.5038543956\C,1. 3729511979,-0.0148814081,2.2342328376\C,2.6245018601,0.0214933367,1.35 4290895\H,3.5105563988,-0.0752548568,1.9860328138\H,2.6396030412,-0.79 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Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 1 hours 21 minutes 37.5 seconds. Elapsed time: 0 days 0 hours 5 minutes 8.2 seconds. File lengths (MBytes): RWF= 266 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Sun Aug 10 21:11:43 2025.