Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/409583/Gau-1438463.inp" -scrdir="/scratch/webmo-1704971/409583/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1438464. 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 24-Sep-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ C10H11Br Wittig prod E isomer conf 2 ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 C 3 B7 4 A6 5 D5 0 H 8 B8 3 A7 4 D6 0 H 7 B9 6 A8 5 D7 0 H 6 B10 5 A9 4 D8 0 Br 5 B11 4 A10 3 D9 0 H 4 B12 3 A11 8 D10 0 C 2 B13 1 A12 3 D11 0 C 14 B14 2 A13 1 D12 0 H 15 B15 14 A14 2 D13 0 H 15 B16 14 A15 2 D14 0 H 15 B17 14 A16 2 D15 0 H 14 B18 15 A17 16 D16 0 H 1 B19 2 A18 3 D17 0 H 1 B20 2 A19 3 D18 0 H 1 B21 2 A20 3 D19 0 Variables: B1 1.51182 B2 1.49037 B3 1.40628 B4 1.38156 B5 1.38941 B6 1.38747 B7 1.40241 B8 1.08052 B9 1.08379 B10 1.08119 B11 1.92307 B12 1.08002 B13 1.34268 B14 1.50637 B15 1.11197 B16 1.11598 B17 1.11773 B18 1.0845 B19 1.0886 B20 1.0928 B21 1.09753 A1 116.99307 A2 122.21443 A3 120.63148 A4 122.10257 A5 117.7596 A6 117.09045 A7 120.14555 A8 119.43976 A9 120.94425 A10 118.92688 A11 120.82829 A12 120.7732 A13 126.42636 A14 110.08475 A15 111.46991 A16 111.96625 A17 114.73418 A18 111.68109 A19 111.391 A20 111.3375 D1 176.0418 D2 179.53851 D3 0.24797 D4 -0.01765 D5 -0.24831 D6 -179.84998 D7 179.81063 D8 179.68993 D9 -179.77951 D10 179.30405 D11 179.82252 D12 -0.06987 D13 170.84146 D14 -69.61423 D15 50.91041 D16 -9.32341 D17 -177.39791 D18 -57.22991 D19 62.29763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5118 estimate D2E/DX2 ! ! R2 R(1,20) 1.0886 estimate D2E/DX2 ! ! R3 R(1,21) 1.0928 estimate D2E/DX2 ! ! R4 R(1,22) 1.0975 estimate D2E/DX2 ! ! R5 R(2,3) 1.4904 estimate D2E/DX2 ! ! R6 R(2,14) 1.3427 estimate D2E/DX2 ! ! R7 R(3,4) 1.4063 estimate D2E/DX2 ! ! R8 R(3,8) 1.4024 estimate D2E/DX2 ! ! R9 R(4,5) 1.3816 estimate D2E/DX2 ! ! R10 R(4,13) 1.08 estimate D2E/DX2 ! ! R11 R(5,6) 1.3894 estimate D2E/DX2 ! ! R12 R(5,12) 1.9231 estimate D2E/DX2 ! ! R13 R(6,7) 1.3875 estimate D2E/DX2 ! ! R14 R(6,11) 1.0812 estimate D2E/DX2 ! ! R15 R(7,8) 1.3911 estimate D2E/DX2 ! ! R16 R(7,10) 1.0838 estimate D2E/DX2 ! ! R17 R(8,9) 1.0805 estimate D2E/DX2 ! ! R18 R(14,15) 1.5064 estimate D2E/DX2 ! ! R19 R(14,19) 1.0845 estimate D2E/DX2 ! ! R20 R(15,16) 1.112 estimate D2E/DX2 ! ! R21 R(15,17) 1.116 estimate D2E/DX2 ! ! R22 R(15,18) 1.1177 estimate D2E/DX2 ! ! A1 A(2,1,20) 111.6811 estimate D2E/DX2 ! ! A2 A(2,1,21) 111.391 estimate D2E/DX2 ! ! A3 A(2,1,22) 111.3375 estimate D2E/DX2 ! ! A4 A(20,1,21) 107.4618 estimate D2E/DX2 ! ! A5 A(20,1,22) 107.5977 estimate D2E/DX2 ! ! A6 A(21,1,22) 107.141 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.9931 estimate D2E/DX2 ! ! A8 A(1,2,14) 120.7732 estimate D2E/DX2 ! ! A9 A(3,2,14) 122.2335 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.2144 estimate D2E/DX2 ! ! A11 A(2,3,8) 120.6948 estimate D2E/DX2 ! ! A12 A(4,3,8) 117.0905 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.6315 estimate D2E/DX2 ! ! A14 A(3,4,13) 120.8283 estimate D2E/DX2 ! ! A15 A(5,4,13) 118.5388 estimate D2E/DX2 ! ! A16 A(4,5,6) 122.1026 estimate D2E/DX2 ! ! A17 A(4,5,12) 118.9269 estimate D2E/DX2 ! ! A18 A(6,5,12) 118.9705 estimate D2E/DX2 ! ! A19 A(5,6,7) 117.7596 estimate D2E/DX2 ! ! A20 A(5,6,11) 120.9443 estimate D2E/DX2 ! ! A21 A(7,6,11) 121.2955 estimate D2E/DX2 ! ! A22 A(6,7,8) 120.9139 estimate D2E/DX2 ! ! A23 A(6,7,10) 119.4398 estimate D2E/DX2 ! ! A24 A(8,7,10) 119.6463 estimate D2E/DX2 ! ! A25 A(3,8,7) 121.5012 estimate D2E/DX2 ! ! A26 A(3,8,9) 120.1456 estimate D2E/DX2 ! ! A27 A(7,8,9) 118.3531 estimate D2E/DX2 ! ! A28 A(2,14,15) 126.4264 estimate D2E/DX2 ! ! A29 A(2,14,19) 118.8393 estimate D2E/DX2 ! ! A30 A(15,14,19) 114.7342 estimate D2E/DX2 ! ! A31 A(14,15,16) 110.0847 estimate D2E/DX2 ! ! A32 A(14,15,17) 111.4699 estimate D2E/DX2 ! ! A33 A(14,15,18) 111.9663 estimate D2E/DX2 ! ! A34 A(16,15,17) 107.7751 estimate D2E/DX2 ! ! A35 A(16,15,18) 107.8267 estimate D2E/DX2 ! ! A36 A(17,15,18) 107.5442 estimate D2E/DX2 ! ! D1 D(20,1,2,3) -177.3979 estimate D2E/DX2 ! ! D2 D(20,1,2,14) 2.4246 estimate D2E/DX2 ! ! D3 D(21,1,2,3) -57.2299 estimate D2E/DX2 ! ! D4 D(21,1,2,14) 122.5926 estimate D2E/DX2 ! ! D5 D(22,1,2,3) 62.2976 estimate D2E/DX2 ! ! D6 D(22,1,2,14) -117.8798 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 176.0418 estimate D2E/DX2 ! ! D8 D(1,2,3,8) -4.1789 estimate D2E/DX2 ! ! D9 D(14,2,3,4) -3.7779 estimate D2E/DX2 ! ! D10 D(14,2,3,8) 176.0014 estimate D2E/DX2 ! ! D11 D(1,2,14,15) -0.0699 estimate D2E/DX2 ! ! D12 D(1,2,14,19) -179.8989 estimate D2E/DX2 ! ! D13 D(3,2,14,15) 179.7432 estimate D2E/DX2 ! ! D14 D(3,2,14,19) -0.0859 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 179.5385 estimate D2E/DX2 ! ! D16 D(2,3,4,13) -0.9091 estimate D2E/DX2 ! ! D17 D(8,3,4,5) -0.2483 estimate D2E/DX2 ! ! D18 D(8,3,4,13) 179.3041 estimate D2E/DX2 ! ! D19 D(2,3,8,7) -179.759 estimate D2E/DX2 ! ! D20 D(2,3,8,9) 0.3598 estimate D2E/DX2 ! ! D21 D(4,3,8,7) 0.0313 estimate D2E/DX2 ! ! D22 D(4,3,8,9) -179.85 estimate D2E/DX2 ! ! D23 D(3,4,5,6) 0.248 estimate D2E/DX2 ! ! D24 D(3,4,5,12) -179.7795 estimate D2E/DX2 ! ! D25 D(13,4,5,6) -179.3145 estimate D2E/DX2 ! ! D26 D(13,4,5,12) 0.658 estimate D2E/DX2 ! ! D27 D(4,5,6,7) -0.0177 estimate D2E/DX2 ! ! D28 D(4,5,6,11) 179.6899 estimate D2E/DX2 ! ! D29 D(12,5,6,7) -179.9902 estimate D2E/DX2 ! ! D30 D(12,5,6,11) -0.2826 estimate D2E/DX2 ! ! D31 D(5,6,7,8) -0.2023 estimate D2E/DX2 ! ! D32 D(5,6,7,10) 179.8106 estimate D2E/DX2 ! ! D33 D(11,6,7,8) -179.9088 estimate D2E/DX2 ! ! D34 D(11,6,7,10) 0.1041 estimate D2E/DX2 ! ! D35 D(6,7,8,3) 0.1969 estimate D2E/DX2 ! ! D36 D(6,7,8,9) -179.9197 estimate D2E/DX2 ! ! D37 D(10,7,8,3) -179.816 estimate D2E/DX2 ! ! D38 D(10,7,8,9) 0.0673 estimate D2E/DX2 ! ! D39 D(2,14,15,16) 170.8415 estimate D2E/DX2 ! ! D40 D(2,14,15,17) -69.6142 estimate D2E/DX2 ! ! D41 D(2,14,15,18) 50.9104 estimate D2E/DX2 ! ! D42 D(19,14,15,16) -9.3234 estimate D2E/DX2 ! ! D43 D(19,14,15,17) 110.2209 estimate D2E/DX2 ! ! D44 D(19,14,15,18) -129.2545 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= 112 maximum allowed number of steps= 132. 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 1.511823 3 6 0 1.328011 0.000000 2.188276 4 6 0 1.457275 0.082130 3.586189 5 6 0 2.704799 0.069945 4.179681 6 6 0 3.875333 -0.017518 3.436261 7 6 0 3.759881 -0.094281 2.055731 8 6 0 2.511797 -0.087877 1.441503 9 1 0 2.470012 -0.150785 0.363624 10 1 0 4.655577 -0.160297 1.449124 11 1 0 4.842257 -0.020543 3.920018 12 35 0 2.824322 0.178311 6.095974 13 1 0 0.585688 0.163257 4.218806 14 6 0 -1.153622 0.003573 2.198792 15 6 0 -2.542277 0.009353 1.615039 16 1 0 -3.294467 -0.154915 2.417355 17 1 0 -2.775003 0.984233 1.124276 18 1 0 -2.677409 -0.793907 0.849641 19 1 0 -1.117019 0.005136 3.282676 20 1 0 -1.010545 0.045926 -0.402173 21 1 0 0.550750 0.855578 -0.398576 22 1 0 0.475246 -0.905119 -0.399349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511823 0.000000 3 C 2.559720 1.490369 0.000000 4 C 3.871840 2.536412 1.406276 0.000000 5 C 4.979012 3.799776 2.422010 1.381556 0.000000 6 C 5.179421 4.326889 2.836657 2.424750 1.389414 7 C 4.286213 3.800188 2.437304 2.770454 2.377252 8 C 2.897374 2.514317 1.402406 2.395954 2.749505 9 H 2.501184 2.728014 2.157837 3.385972 3.829639 10 H 4.878530 4.658758 3.412439 3.854212 3.363701 11 H 6.230121 5.408075 3.917815 3.402952 2.155072 12 Br 6.720825 5.387302 4.188179 2.859561 1.923072 13 H 4.262394 2.774426 2.168120 1.080024 2.121526 14 C 2.483051 1.342677 2.481657 2.957672 4.337711 15 C 3.011911 2.544389 3.912520 4.459501 5.840623 16 H 4.089146 3.420161 4.630742 4.899124 6.256801 17 H 3.151722 2.969773 4.351498 4.978653 6.340320 18 H 2.919024 2.870069 4.297164 5.035052 6.387767 19 H 3.467523 2.093723 2.678788 2.593268 3.926209 20 H 1.088602 2.164877 3.490183 4.690253 5.898961 21 H 1.092795 2.164478 2.833364 4.159129 5.120311 22 H 1.097533 2.167413 2.870933 4.221795 5.185477 6 7 8 9 10 6 C 0.000000 7 C 1.387474 0.000000 8 C 2.417280 1.391054 0.000000 9 H 3.381388 2.128422 1.080521 0.000000 10 H 2.139598 1.083791 2.145017 2.440306 0.000000 11 H 1.081190 2.156974 3.402736 4.276966 2.481873 12 Br 2.866539 4.156096 4.672540 5.752710 5.006132 13 H 3.386270 3.849769 3.389156 4.302526 4.933541 14 C 5.179012 4.916559 3.743948 4.064775 5.859663 15 C 6.671079 6.318397 5.057987 5.168629 7.201765 16 H 7.243140 7.063871 5.888080 6.119400 8.008789 17 H 7.111663 6.688461 5.403731 5.420060 7.525225 18 H 7.087440 6.586565 5.270355 5.210160 7.384683 19 H 4.994765 5.029854 4.070242 4.627307 6.059055 20 H 6.213647 5.368232 3.977931 3.569232 5.964459 21 H 5.149866 4.150226 2.849860 2.297234 4.614716 22 H 5.201955 4.180156 2.864290 2.265004 4.631068 11 12 13 14 15 11 H 0.000000 12 Br 2.974288 0.000000 13 H 4.271000 2.921553 0.000000 14 C 6.238090 5.571588 2.670422 0.000000 15 C 7.735966 6.993405 4.072770 1.506375 0.000000 16 H 8.275405 7.147228 4.289762 2.157801 1.111974 17 H 8.176087 7.531251 4.641590 2.178338 1.115975 18 H 8.159086 7.664089 4.786986 2.185889 1.117730 19 H 5.993316 4.845494 1.949500 1.084502 2.193716 20 H 7.276059 7.546499 4.890314 2.605242 2.533118 21 H 6.151005 6.914260 4.669127 3.221353 3.786497 22 H 6.205658 6.991509 4.741411 3.198323 3.741585 16 17 18 19 20 16 H 0.000000 17 H 1.799877 0.000000 18 H 1.801887 1.801869 0.000000 19 H 2.348548 2.892444 2.998824 0.000000 20 H 3.634058 2.514713 2.247397 3.686612 0.000000 21 H 4.871987 3.660091 3.834040 4.129930 1.758747 22 H 4.765224 4.056501 3.392872 4.113536 1.764105 21 22 21 H 0.000000 22 H 1.762315 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.674287 0.947150 0.084323 2 6 0 -2.516592 -0.022186 0.008559 3 6 0 -1.145208 0.561287 0.000449 4 6 0 0.010454 -0.239868 0.014915 5 6 0 1.266273 0.335722 -0.002768 6 6 0 1.446911 1.713072 -0.030117 7 6 0 0.313575 2.513409 -0.039826 8 6 0 -0.958633 1.950958 -0.026888 9 1 0 -1.812512 2.613018 -0.036499 10 1 0 0.422924 3.591517 -0.057953 11 1 0 2.438622 2.143663 -0.038603 12 35 0 2.813311 -0.806500 0.011729 13 1 0 -0.063093 -1.316898 0.047296 14 6 0 -2.731766 -1.346439 -0.044703 15 6 0 -4.070985 -2.036071 -0.036645 16 1 0 -3.944222 -3.118902 -0.255491 17 1 0 -4.571060 -1.945558 0.956901 18 1 0 -4.764764 -1.611013 -0.803011 19 1 0 -1.878209 -2.013430 -0.096750 20 1 0 -4.630443 0.428819 0.130712 21 1 0 -3.603399 1.584278 0.969334 22 1 0 -3.698172 1.609825 -0.790245 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4459100 0.3779716 0.3008656 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.0569852615 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.20D-06 NBF= 389 NBsUse= 387 1.00D-06 EigRej= 6.38D-07 NBFU= 387 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) = -2961.92928064 A.U. after 15 cycles NFock= 15 Conv=0.20D-08 -V/T= 2.0016 ********************************************************************** 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) (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) (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 -- -482.81606 -62.47029 -56.29012 -56.28624 -56.28616 Alpha occ. eigenvalues -- -10.23359 -10.19872 -10.18993 -10.18688 -10.18662 Alpha occ. eigenvalues -- -10.18628 -10.18142 -10.18032 -10.17850 -10.17281 Alpha occ. eigenvalues -- -8.68872 -6.51971 -6.50730 -6.50708 -2.63010 Alpha occ. eigenvalues -- -2.62644 -2.62635 -2.61643 -2.61640 -0.88502 Alpha occ. eigenvalues -- -0.83165 -0.80218 -0.76250 -0.74061 -0.72002 Alpha occ. eigenvalues -- -0.67291 -0.62668 -0.59686 -0.53936 -0.52847 Alpha occ. eigenvalues -- -0.48447 -0.47600 -0.45031 -0.43706 -0.42617 Alpha occ. eigenvalues -- -0.41838 -0.41160 -0.39961 -0.39346 -0.38836 Alpha occ. eigenvalues -- -0.36747 -0.35762 -0.34157 -0.32250 -0.29390 Alpha occ. eigenvalues -- -0.29184 -0.25162 -0.23112 Alpha virt. eigenvalues -- -0.05121 -0.02502 -0.01607 -0.00300 0.00843 Alpha virt. eigenvalues -- 0.01283 0.02377 0.02740 0.03254 0.03888 Alpha virt. eigenvalues -- 0.04159 0.05439 0.05486 0.05573 0.06261 Alpha virt. eigenvalues -- 0.06631 0.07977 0.08320 0.08786 0.09141 Alpha virt. eigenvalues -- 0.09524 0.10019 0.11228 0.11400 0.12536 Alpha virt. eigenvalues -- 0.13067 0.13348 0.14118 0.14390 0.14941 Alpha virt. eigenvalues -- 0.14994 0.15271 0.15778 0.16663 0.17299 Alpha virt. eigenvalues -- 0.18003 0.18316 0.18407 0.19232 0.19478 Alpha virt. eigenvalues -- 0.19956 0.20583 0.20972 0.21278 0.21638 Alpha virt. eigenvalues -- 0.22064 0.22443 0.23394 0.23557 0.23818 Alpha virt. eigenvalues -- 0.24245 0.25408 0.25535 0.26954 0.27552 Alpha virt. eigenvalues -- 0.27740 0.28371 0.29020 0.30910 0.31076 Alpha virt. eigenvalues -- 0.31344 0.32497 0.33164 0.34160 0.35640 Alpha virt. eigenvalues -- 0.36868 0.38804 0.39321 0.40281 0.41717 Alpha virt. eigenvalues -- 0.42655 0.42767 0.45042 0.45564 0.46087 Alpha virt. eigenvalues -- 0.47181 0.48363 0.49819 0.50897 0.51730 Alpha virt. eigenvalues -- 0.51938 0.52164 0.52724 0.53923 0.54258 Alpha virt. eigenvalues -- 0.54733 0.55067 0.56142 0.56453 0.57221 Alpha virt. eigenvalues -- 0.58352 0.58722 0.59787 0.60387 0.61448 Alpha virt. eigenvalues -- 0.61964 0.62317 0.63161 0.63572 0.64170 Alpha virt. eigenvalues -- 0.65124 0.65279 0.65656 0.67267 0.67864 Alpha virt. eigenvalues -- 0.68545 0.68799 0.70708 0.71934 0.72253 Alpha virt. eigenvalues -- 0.72626 0.74106 0.75800 0.76614 0.77214 Alpha virt. eigenvalues -- 0.78373 0.79352 0.80373 0.80825 0.81288 Alpha virt. eigenvalues -- 0.82532 0.83538 0.84966 0.85656 0.86815 Alpha virt. eigenvalues -- 0.87973 0.90068 0.90647 0.91117 0.92898 Alpha virt. eigenvalues -- 0.96660 0.98476 1.00133 1.01526 1.02327 Alpha virt. eigenvalues -- 1.02934 1.04771 1.06322 1.07352 1.08969 Alpha virt. eigenvalues -- 1.12542 1.13309 1.14061 1.15059 1.15737 Alpha virt. eigenvalues -- 1.16151 1.19804 1.22281 1.22722 1.23218 Alpha virt. eigenvalues -- 1.24666 1.26478 1.27781 1.28830 1.30858 Alpha virt. eigenvalues -- 1.31397 1.32509 1.34249 1.36626 1.38512 Alpha virt. eigenvalues -- 1.38639 1.39460 1.39778 1.43164 1.45002 Alpha virt. eigenvalues -- 1.46937 1.47267 1.51138 1.51617 1.53385 Alpha virt. eigenvalues -- 1.54640 1.59198 1.61793 1.64190 1.64608 Alpha virt. eigenvalues -- 1.69652 1.70980 1.71716 1.73931 1.75085 Alpha virt. eigenvalues -- 1.77387 1.82075 1.83409 1.84213 1.85462 Alpha virt. eigenvalues -- 1.86177 1.90754 1.91294 1.92974 1.94883 Alpha virt. eigenvalues -- 1.95885 2.00292 2.02196 2.03151 2.12228 Alpha virt. eigenvalues -- 2.12702 2.15217 2.16223 2.18381 2.19907 Alpha virt. eigenvalues -- 2.22419 2.22891 2.26635 2.29054 2.29183 Alpha virt. eigenvalues -- 2.30708 2.32704 2.34802 2.37399 2.39166 Alpha virt. eigenvalues -- 2.40621 2.45593 2.51325 2.53725 2.55813 Alpha virt. eigenvalues -- 2.60708 2.62339 2.64008 2.64435 2.65881 Alpha virt. eigenvalues -- 2.68559 2.72242 2.73764 2.74824 2.76293 Alpha virt. eigenvalues -- 2.78083 2.79482 2.80977 2.81640 2.84293 Alpha virt. eigenvalues -- 2.85842 2.87883 2.91676 2.93003 2.98763 Alpha virt. eigenvalues -- 3.00098 3.00911 3.04485 3.05271 3.08414 Alpha virt. eigenvalues -- 3.12593 3.14117 3.15034 3.15887 3.17041 Alpha virt. eigenvalues -- 3.20022 3.21158 3.21704 3.25212 3.26249 Alpha virt. eigenvalues -- 3.27930 3.29022 3.30661 3.32906 3.34380 Alpha virt. eigenvalues -- 3.35915 3.36308 3.38279 3.39989 3.43269 Alpha virt. eigenvalues -- 3.45350 3.47239 3.48463 3.48738 3.50979 Alpha virt. eigenvalues -- 3.53255 3.54001 3.55917 3.56866 3.57336 Alpha virt. eigenvalues -- 3.58684 3.59940 3.60669 3.60983 3.61766 Alpha virt. eigenvalues -- 3.66110 3.67326 3.69970 3.72210 3.72470 Alpha virt. eigenvalues -- 3.74615 3.77232 3.79833 3.80629 3.82625 Alpha virt. eigenvalues -- 3.83617 3.87914 3.89581 3.91944 3.93085 Alpha virt. eigenvalues -- 3.94649 3.97604 4.00129 4.04305 4.11615 Alpha virt. eigenvalues -- 4.14706 4.15307 4.19981 4.20912 4.25112 Alpha virt. eigenvalues -- 4.31455 4.35439 4.47842 4.48677 4.59185 Alpha virt. eigenvalues -- 4.67362 4.79173 4.82898 5.09731 5.27803 Alpha virt. eigenvalues -- 6.20058 6.25142 6.25871 6.41715 6.43459 Alpha virt. eigenvalues -- 6.98558 7.56864 7.69480 7.87965 23.63764 Alpha virt. eigenvalues -- 23.82807 23.94206 23.98080 24.00855 24.03488 Alpha virt. eigenvalues -- 24.08676 24.15590 24.17329 24.36464 48.12097 Alpha virt. eigenvalues -- 289.77660 289.90533 290.108541020.96071 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.976142 -0.034346 0.197087 -0.158973 0.187804 -0.062516 2 C -0.034346 5.605018 -0.637158 0.000299 -0.836685 0.157068 3 C 0.197087 -0.637158 6.808396 0.384923 0.533997 -0.497126 4 C -0.158973 0.000299 0.384923 7.103582 -1.330405 0.030983 5 C 0.187804 -0.836685 0.533997 -1.330405 9.158694 -0.572602 6 C -0.062516 0.157068 -0.497126 0.030983 -0.572602 6.752254 7 C -0.072063 -0.025523 0.102696 -0.668207 0.623687 -0.162208 8 C 0.004041 0.628368 -1.003534 0.403428 -1.333800 0.126616 9 H -0.022955 0.007831 -0.097659 0.017668 -0.010703 0.035049 10 H 0.000040 0.005663 0.019912 -0.001078 0.015143 -0.052393 11 H 0.000472 -0.001587 -0.009963 -0.004279 -0.105701 0.477124 12 Br 0.000646 0.007392 0.073096 0.060038 -0.139590 0.067491 13 H 0.000184 -0.000112 -0.024423 0.419139 -0.077730 -0.015238 14 C -0.320150 0.774411 -0.488470 0.279905 -0.478509 0.094974 15 C -0.201430 0.065629 -0.215986 -0.034241 -0.103691 0.030303 16 H -0.000866 0.023976 0.008116 -0.003457 -0.001188 -0.000022 17 H -0.009427 -0.011348 0.001664 0.006030 0.000756 -0.000060 18 H 0.003631 -0.019205 -0.004766 -0.002208 -0.000156 -0.000131 19 H 0.001783 -0.042180 -0.019719 0.008461 0.002909 0.001406 20 H 0.426714 -0.050607 0.058460 0.007713 0.004377 -0.000566 21 H 0.358187 0.011362 -0.080734 0.002368 -0.009592 0.004165 22 H 0.374741 -0.014632 -0.054471 -0.007525 -0.003902 -0.000312 7 8 9 10 11 12 1 C -0.072063 0.004041 -0.022955 0.000040 0.000472 0.000646 2 C -0.025523 0.628368 0.007831 0.005663 -0.001587 0.007392 3 C 0.102696 -1.003534 -0.097659 0.019912 -0.009963 0.073096 4 C -0.668207 0.403428 0.017668 -0.001078 -0.004279 0.060038 5 C 0.623687 -1.333800 -0.010703 0.015143 -0.105701 -0.139590 6 C -0.162208 0.126616 0.035049 -0.052393 0.477124 0.067491 7 C 6.311526 -0.225785 -0.012866 0.409608 -0.064194 0.048941 8 C -0.225785 7.234983 0.407565 -0.061311 0.047544 0.014331 9 H -0.012866 0.407565 0.588001 -0.006299 -0.000413 -0.000244 10 H 0.409608 -0.061311 -0.006299 0.587066 -0.005631 -0.000426 11 H -0.064194 0.047544 -0.000413 -0.005631 0.559132 -0.005565 12 Br 0.048941 0.014331 -0.000244 -0.000426 -0.005565 34.956415 13 H 0.003403 0.026596 -0.000501 0.000076 0.000025 -0.006298 14 C 0.022966 0.007900 0.003785 0.000919 -0.000719 -0.000065 15 C -0.017963 0.067724 0.001386 0.000050 -0.000054 -0.002591 16 H 0.000057 0.001779 0.000001 0.000000 -0.000000 -0.000011 17 H 0.000081 -0.001544 -0.000003 0.000000 0.000000 0.000008 18 H 0.000256 0.000207 -0.000004 0.000000 0.000000 0.000021 19 H -0.002060 0.000034 0.000057 0.000001 -0.000003 0.000789 20 H -0.000106 -0.019703 0.000265 -0.000002 -0.000000 -0.000021 21 H 0.004280 0.046161 -0.001048 0.000026 -0.000000 -0.000011 22 H 0.019246 0.017869 -0.000638 0.000019 0.000001 0.000035 13 14 15 16 17 18 1 C 0.000184 -0.320150 -0.201430 -0.000866 -0.009427 0.003631 2 C -0.000112 0.774411 0.065629 0.023976 -0.011348 -0.019205 3 C -0.024423 -0.488470 -0.215986 0.008116 0.001664 -0.004766 4 C 0.419139 0.279905 -0.034241 -0.003457 0.006030 -0.002208 5 C -0.077730 -0.478509 -0.103691 -0.001188 0.000756 -0.000156 6 C -0.015238 0.094974 0.030303 -0.000022 -0.000060 -0.000131 7 C 0.003403 0.022966 -0.017963 0.000057 0.000081 0.000256 8 C 0.026596 0.007900 0.067724 0.001779 -0.001544 0.000207 9 H -0.000501 0.003785 0.001386 0.000001 -0.000003 -0.000004 10 H 0.000076 0.000919 0.000050 0.000000 0.000000 0.000000 11 H 0.000025 -0.000719 -0.000054 -0.000000 0.000000 0.000000 12 Br -0.006298 -0.000065 -0.002591 -0.000011 0.000008 0.000021 13 H 0.575012 -0.007431 -0.004253 0.000002 -0.000008 0.000030 14 C -0.007431 5.783219 0.112617 -0.031288 -0.030434 -0.057226 15 C -0.004253 0.112617 5.829620 0.376424 0.398846 0.432142 16 H 0.000002 -0.031288 0.376424 0.562303 -0.027057 -0.025368 17 H -0.000008 -0.030434 0.398846 -0.027057 0.561565 -0.037841 18 H 0.000030 -0.057226 0.432142 -0.025368 -0.037841 0.569311 19 H 0.005046 0.391686 -0.040773 -0.008696 0.004012 0.004878 20 H -0.000037 -0.027043 -0.028912 0.000442 -0.000189 -0.000610 21 H 0.000008 0.012963 0.011472 -0.000058 0.001199 -0.000646 22 H 0.000060 0.016117 0.010149 0.000011 -0.000570 0.001535 19 20 21 22 1 C 0.001783 0.426714 0.358187 0.374741 2 C -0.042180 -0.050607 0.011362 -0.014632 3 C -0.019719 0.058460 -0.080734 -0.054471 4 C 0.008461 0.007713 0.002368 -0.007525 5 C 0.002909 0.004377 -0.009592 -0.003902 6 C 0.001406 -0.000566 0.004165 -0.000312 7 C -0.002060 -0.000106 0.004280 0.019246 8 C 0.000034 -0.019703 0.046161 0.017869 9 H 0.000057 0.000265 -0.001048 -0.000638 10 H 0.000001 -0.000002 0.000026 0.000019 11 H -0.000003 -0.000000 -0.000000 0.000001 12 Br 0.000789 -0.000021 -0.000011 0.000035 13 H 0.005046 -0.000037 0.000008 0.000060 14 C 0.391686 -0.027043 0.012963 0.016117 15 C -0.040773 -0.028912 0.011472 0.010149 16 H -0.008696 0.000442 -0.000058 0.000011 17 H 0.004012 -0.000189 0.001199 -0.000570 18 H 0.004878 -0.000610 -0.000646 0.001535 19 H 0.617225 0.000256 -0.000353 -0.000453 20 H 0.000256 0.556666 -0.023716 -0.025120 21 H -0.000353 -0.023716 0.569485 -0.041271 22 H -0.000453 -0.025120 -0.041271 0.573792 Mulliken charges: 1 1 C -0.648749 2 C 0.386365 3 C 0.945660 4 C -0.514166 5 C 0.476888 6 C -0.414260 7 C -0.295772 8 C -0.389468 9 H 0.091725 10 H 0.088618 11 H 0.113813 12 Br -0.074382 13 H 0.106453 14 C -0.060126 15 C -0.686467 16 H 0.124899 17 H 0.144320 18 H 0.136148 19 H 0.075692 20 H 0.121738 21 H 0.135754 22 H 0.135318 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.255939 2 C 0.386365 3 C 0.945660 4 C -0.407713 5 C 0.476888 6 C -0.300447 7 C -0.207154 8 C -0.297743 12 Br -0.074382 14 C 0.015566 15 C -0.281100 Electronic spatial extent (au): = 3373.3988 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3764 Y= 0.7954 Z= 0.0184 Tot= 2.5061 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.1410 YY= -72.4093 ZZ= -83.4094 XY= 2.1513 XZ= -0.1784 YZ= -0.0490 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8456 YY= 4.5773 ZZ= -6.4228 XY= 2.1513 XZ= -0.1784 YZ= -0.0490 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 64.9228 YYY= -16.7219 ZZZ= 1.1467 XYY= 28.1072 XXY= -6.9615 XXZ= 0.4803 XZZ= 29.3601 YZZ= -11.4805 YYZ= -0.7334 XYZ= -0.0958 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2983.5580 YYYY= -954.7773 ZZZZ= -114.5346 XXXY= -71.6282 XXXZ= 0.1058 YYYX= -60.4346 YYYZ= 0.4890 ZZZX= -1.1241 ZZZY= -0.5683 XXYY= -650.4719 XXZZ= -540.9940 YYZZ= -203.6426 XXYZ= -1.7227 YYXZ= 1.3940 ZZXY= -28.4043 N-N= 7.900569852615D+02 E-N=-8.632033015055D+03 KE= 2.957245401408D+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 -0.000052779 -0.002178065 0.000113821 2 6 -0.000553635 0.000848862 -0.000253489 3 6 0.000115484 -0.000767889 -0.000155904 4 6 -0.000123922 0.000363238 0.000111823 5 6 0.000097232 -0.000135832 -0.000124109 6 6 -0.000221749 0.000210414 0.000053585 7 6 -0.000045316 -0.000131653 -0.000005160 8 6 -0.000092318 0.000339866 0.000078975 9 1 -0.000071147 -0.000084719 0.000042434 10 1 -0.000119604 -0.000063956 0.000059566 11 1 -0.000051448 -0.000104132 0.000029564 12 35 0.000027199 0.000122535 -0.000006463 13 1 0.000233610 -0.000103507 -0.000234309 14 6 0.000400603 -0.000195591 -0.000417084 15 6 -0.009422126 -0.002046860 -0.004234051 16 1 0.007859539 0.002211666 -0.010668139 17 1 0.001186635 -0.011430481 0.005406077 18 1 0.000432893 0.011150711 0.010050102 19 1 0.000067313 -0.000025735 -0.000822250 20 1 0.000700594 -0.000125425 0.000427189 21 1 0.000475204 0.000378393 -0.000007461 22 1 -0.000842263 0.001768161 0.000555282 ------------------------------------------------------------------- Cartesian Forces: Max 0.011430481 RMS 0.003236993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014947938 RMS 0.002395815 Search for a local minimum. Step number 1 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00610 0.00682 0.00893 0.01372 0.01586 Eigenvalues --- 0.01676 0.02060 0.02127 0.02164 0.02207 Eigenvalues --- 0.02228 0.02242 0.02260 0.02288 0.02847 Eigenvalues --- 0.07022 0.07054 0.07084 0.07250 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17169 0.22000 0.22000 0.23463 0.23503 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.31168 Eigenvalues --- 0.31718 0.31795 0.31975 0.32392 0.33409 Eigenvalues --- 0.33956 0.34492 0.34975 0.35456 0.35540 Eigenvalues --- 0.35851 0.35931 0.35991 0.41910 0.42488 Eigenvalues --- 0.45694 0.46591 0.47448 0.48365 0.56609 RFO step: Lambda=-1.89726156D-03 EMin= 6.09545804D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02076024 RMS(Int)= 0.00015001 Iteration 2 RMS(Cart)= 0.00023112 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85693 -0.00109 0.00000 -0.00347 -0.00347 2.85346 R2 2.05716 -0.00081 0.00000 -0.00231 -0.00231 2.05485 R3 2.06508 0.00054 0.00000 0.00155 0.00155 2.06664 R4 2.07404 -0.00203 0.00000 -0.00593 -0.00593 2.06811 R5 2.81639 -0.00029 0.00000 -0.00087 -0.00087 2.81552 R6 2.53729 -0.00080 0.00000 -0.00141 -0.00141 2.53588 R7 2.65748 -0.00013 0.00000 -0.00030 -0.00030 2.65718 R8 2.65016 -0.00036 0.00000 -0.00080 -0.00080 2.64936 R9 2.61076 -0.00015 0.00000 -0.00030 -0.00030 2.61046 R10 2.04095 -0.00033 0.00000 -0.00092 -0.00092 2.04003 R11 2.62561 -0.00029 0.00000 -0.00061 -0.00061 2.62500 R12 3.63408 0.00000 0.00000 0.00001 0.00001 3.63409 R13 2.62195 -0.00002 0.00000 -0.00004 -0.00004 2.62191 R14 2.04315 -0.00003 0.00000 -0.00009 -0.00009 2.04306 R15 2.62871 -0.00013 0.00000 -0.00028 -0.00028 2.62844 R16 2.04807 -0.00013 0.00000 -0.00036 -0.00036 2.04771 R17 2.04189 -0.00003 0.00000 -0.00010 -0.00010 2.04179 R18 2.84664 -0.00027 0.00000 -0.00084 -0.00084 2.84580 R19 2.04941 -0.00082 0.00000 -0.00230 -0.00230 2.04711 R20 2.10133 -0.01334 0.00000 -0.04094 -0.04094 2.06038 R21 2.10889 -0.01261 0.00000 -0.03921 -0.03921 2.06968 R22 2.11220 -0.01495 0.00000 -0.04673 -0.04673 2.06547 A1 1.94920 -0.00016 0.00000 -0.00071 -0.00071 1.94849 A2 1.94414 -0.00032 0.00000 -0.00219 -0.00219 1.94195 A3 1.94321 0.00034 0.00000 0.00205 0.00205 1.94526 A4 1.87556 0.00027 0.00000 0.00174 0.00174 1.87730 A5 1.87793 -0.00003 0.00000 0.00017 0.00017 1.87810 A6 1.86996 -0.00009 0.00000 -0.00101 -0.00101 1.86896 A7 2.04191 -0.00024 0.00000 -0.00094 -0.00094 2.04097 A8 2.10789 0.00049 0.00000 0.00196 0.00196 2.10985 A9 2.13338 -0.00026 0.00000 -0.00101 -0.00101 2.13236 A10 2.13304 -0.00010 0.00000 -0.00038 -0.00038 2.13266 A11 2.10652 0.00001 0.00000 0.00007 0.00006 2.10658 A12 2.04361 0.00009 0.00000 0.00033 0.00032 2.04394 A13 2.10542 0.00002 0.00000 0.00006 0.00006 2.10548 A14 2.10885 -0.00007 0.00000 -0.00038 -0.00038 2.10848 A15 2.06889 0.00005 0.00000 0.00031 0.00031 2.06920 A16 2.13109 -0.00007 0.00000 -0.00028 -0.00028 2.13081 A17 2.07567 0.00008 0.00000 0.00030 0.00030 2.07597 A18 2.07643 -0.00001 0.00000 -0.00002 -0.00002 2.07640 A19 2.05529 0.00003 0.00000 0.00014 0.00014 2.05544 A20 2.11088 -0.00006 0.00000 -0.00033 -0.00033 2.11055 A21 2.11701 0.00003 0.00000 0.00019 0.00019 2.11720 A22 2.11035 0.00002 0.00000 0.00010 0.00010 2.11044 A23 2.08462 0.00001 0.00000 0.00008 0.00008 2.08470 A24 2.08822 -0.00003 0.00000 -0.00018 -0.00018 2.08805 A25 2.12060 -0.00008 0.00000 -0.00034 -0.00035 2.12025 A26 2.09694 -0.00003 0.00000 -0.00026 -0.00027 2.09667 A27 2.06565 0.00011 0.00000 0.00061 0.00061 2.06626 A28 2.20656 0.00097 0.00000 0.00439 0.00439 2.21095 A29 2.07414 -0.00058 0.00000 -0.00280 -0.00280 2.07134 A30 2.00249 -0.00039 0.00000 -0.00159 -0.00159 2.00090 A31 1.92134 0.00157 0.00000 0.00940 0.00936 1.93070 A32 1.94552 0.00144 0.00000 0.00872 0.00869 1.95420 A33 1.95418 0.00146 0.00000 0.00949 0.00944 1.96362 A34 1.88103 -0.00173 0.00000 -0.01163 -0.01166 1.86937 A35 1.88193 -0.00154 0.00000 -0.00916 -0.00921 1.87273 A36 1.87700 -0.00147 0.00000 -0.00853 -0.00857 1.86843 D1 -3.09618 -0.00003 0.00000 -0.00228 -0.00228 -3.09846 D2 0.04232 0.00009 0.00000 0.00489 0.00489 0.04721 D3 -0.99885 -0.00001 0.00000 -0.00205 -0.00205 -1.00090 D4 2.13964 0.00010 0.00000 0.00511 0.00512 2.14476 D5 1.08730 -0.00011 0.00000 -0.00342 -0.00342 1.08388 D6 -2.05739 0.00000 0.00000 0.00375 0.00375 -2.05364 D7 3.07251 -0.00027 0.00000 -0.02391 -0.02391 3.04860 D8 -0.07294 -0.00015 0.00000 -0.01741 -0.01742 -0.09035 D9 -0.06594 -0.00038 0.00000 -0.03119 -0.03119 -0.09712 D10 3.07180 -0.00026 0.00000 -0.02470 -0.02469 3.04711 D11 -0.00122 -0.00002 0.00000 -0.00196 -0.00197 -0.00319 D12 -3.13983 -0.00008 0.00000 -0.00511 -0.00511 3.13824 D13 3.13711 0.00009 0.00000 0.00558 0.00559 -3.14049 D14 -0.00150 0.00004 0.00000 0.00244 0.00244 0.00094 D15 3.13354 0.00008 0.00000 0.00411 0.00411 3.13765 D16 -0.01587 0.00007 0.00000 0.00376 0.00376 -0.01211 D17 -0.00433 -0.00004 0.00000 -0.00216 -0.00216 -0.00649 D18 3.12945 -0.00005 0.00000 -0.00251 -0.00251 3.12694 D19 -3.13739 0.00001 0.00000 -0.00036 -0.00036 -3.13775 D20 0.00628 -0.00013 0.00000 -0.00628 -0.00628 -0.00000 D21 0.00055 0.00012 0.00000 0.00581 0.00581 0.00635 D22 -3.13897 -0.00001 0.00000 -0.00011 -0.00011 -3.13909 D23 0.00433 -0.00004 0.00000 -0.00140 -0.00140 0.00293 D24 -3.13774 -0.00010 0.00000 -0.00368 -0.00369 -3.14143 D25 -3.12963 -0.00003 0.00000 -0.00105 -0.00105 -3.13068 D26 0.01149 -0.00009 0.00000 -0.00334 -0.00334 0.00815 D27 -0.00031 0.00003 0.00000 0.00138 0.00138 0.00107 D28 3.13618 0.00007 0.00000 0.00295 0.00295 3.13913 D29 -3.14142 0.00009 0.00000 0.00366 0.00366 -3.13776 D30 -0.00493 0.00013 0.00000 0.00524 0.00524 0.00031 D31 -0.00353 0.00006 0.00000 0.00228 0.00228 -0.00125 D32 3.13829 0.00004 0.00000 0.00130 0.00130 3.13959 D33 -3.14000 0.00002 0.00000 0.00070 0.00070 -3.13930 D34 0.00182 -0.00001 0.00000 -0.00028 -0.00028 0.00153 D35 0.00344 -0.00014 0.00000 -0.00601 -0.00601 -0.00258 D36 -3.14019 -0.00000 0.00000 -0.00020 -0.00019 -3.14039 D37 -3.13838 -0.00012 0.00000 -0.00503 -0.00503 3.13977 D38 0.00118 0.00002 0.00000 0.00079 0.00079 0.00196 D39 2.98175 0.00004 0.00000 -0.00323 -0.00322 2.97852 D40 -1.21500 -0.00016 0.00000 -0.00599 -0.00600 -1.22100 D41 0.88855 -0.00004 0.00000 -0.00423 -0.00423 0.88432 D42 -0.16272 0.00009 0.00000 -0.00019 -0.00019 -0.16291 D43 1.92372 -0.00011 0.00000 -0.00296 -0.00296 1.92075 D44 -2.25592 0.00002 0.00000 -0.00120 -0.00120 -2.25712 Item Value Threshold Converged? Maximum Force 0.014948 0.000450 NO RMS Force 0.002396 0.000300 NO Maximum Displacement 0.072770 0.001800 NO RMS Displacement 0.020731 0.001200 NO Predicted change in Energy=-9.571807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003474 0.020209 -0.000910 2 6 0 0.000796 0.005122 1.508998 3 6 0 1.327836 -0.001027 2.186313 4 6 0 1.456389 0.095582 3.583205 5 6 0 2.703117 0.082070 4.177967 6 6 0 3.873209 -0.022508 3.436671 7 6 0 3.758364 -0.113641 2.056985 8 6 0 2.511200 -0.101814 1.441300 9 1 0 2.469314 -0.176206 0.364208 10 1 0 4.653795 -0.194394 1.452111 11 1 0 4.839469 -0.028996 3.921611 12 35 0 2.822406 0.216819 6.092607 13 1 0 0.584954 0.189376 4.213445 14 6 0 -1.152052 -0.006965 2.195708 15 6 0 -2.542965 -0.003666 1.618493 16 1 0 -3.283083 -0.181432 2.399130 17 1 0 -2.790732 0.955828 1.152115 18 1 0 -2.681835 -0.775474 0.857129 19 1 0 -1.112258 -0.020776 3.278175 20 1 0 -1.005630 0.067347 -0.403249 21 1 0 0.553651 0.882458 -0.387987 22 1 0 0.481187 -0.875714 -0.409336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509986 0.000000 3 C 2.557016 1.489908 0.000000 4 C 3.868142 2.535600 1.406117 0.000000 5 C 4.975431 3.798928 2.421774 1.381396 0.000000 6 C 5.176257 4.325768 2.835980 2.424136 1.389090 7 C 4.283929 3.799172 2.436570 2.769875 2.377060 8 C 2.895436 2.513592 1.401982 2.395694 2.749544 9 H 2.500452 2.727087 2.157251 3.385533 3.829639 10 H 4.876763 4.657622 3.411518 3.853447 3.363312 11 H 6.226993 5.406905 3.917092 3.402245 2.154543 12 Br 6.716843 5.386628 4.188117 2.859685 1.923079 13 H 4.257643 2.772945 2.167346 1.079536 2.121176 14 C 2.482158 1.341930 2.479913 2.956287 4.335852 15 C 3.017845 2.546132 3.912228 4.456992 5.837777 16 H 4.074593 3.407492 4.619351 4.892991 6.250463 17 H 3.164243 2.970494 4.352899 4.968728 6.332583 18 H 2.929202 2.868933 4.294643 5.031414 6.384439 19 H 3.463948 2.090346 2.673314 2.589311 3.921389 20 H 1.087378 2.161818 3.486484 4.685526 5.894283 21 H 1.093617 2.161925 2.829652 4.147828 5.109674 22 H 1.094394 2.164868 2.866930 4.223129 5.186297 6 7 8 9 10 6 C 0.000000 7 C 1.387454 0.000000 8 C 2.417202 1.390908 0.000000 9 H 3.381505 2.128628 1.080470 0.000000 10 H 2.139471 1.083601 2.144622 2.440455 0.000000 11 H 1.081142 2.157031 3.402659 4.277198 2.481987 12 Br 2.866262 4.155895 4.672583 5.752712 5.005725 13 H 3.385394 3.848723 3.388215 4.301289 4.932313 14 C 5.176242 4.913533 3.741329 4.061691 5.856273 15 C 6.668839 6.317524 5.058222 5.169715 7.201210 16 H 7.232860 7.050080 5.873456 6.101722 7.993188 17 H 7.112274 6.697253 5.414121 5.437866 7.538832 18 H 7.084462 6.584363 5.269031 5.209264 7.382624 19 H 4.987986 5.022239 4.063265 4.619851 6.050787 20 H 6.209358 5.364806 3.974804 3.567008 5.961541 21 H 5.144554 4.152142 2.854309 2.314375 4.621337 22 H 5.198610 4.171736 2.853896 2.245068 4.619507 11 12 13 14 15 11 H 0.000000 12 Br 2.973582 0.000000 13 H 4.270100 2.922019 0.000000 14 C 6.235187 5.570657 2.669645 0.000000 15 C 7.733391 6.989529 4.068774 1.505930 0.000000 16 H 8.265412 7.146843 4.288467 2.147815 1.090307 17 H 8.176794 7.514114 4.621087 2.168255 1.095229 18 H 8.155875 7.661041 4.782019 2.173162 1.092999 19 H 5.986413 4.843455 1.949211 1.083286 2.191291 20 H 7.271787 7.541376 4.884538 2.604139 2.540843 21 H 6.145862 6.898436 4.653442 3.221177 3.794761 22 H 6.202311 6.996441 4.745027 3.195066 3.744069 16 17 18 19 20 16 H 0.000000 17 H 1.758072 0.000000 18 H 1.758452 1.759625 0.000000 19 H 2.347554 2.879438 2.982382 0.000000 20 H 3.619670 2.528862 2.260213 3.684022 0.000000 21 H 4.860084 3.682688 3.842841 4.126964 1.759545 22 H 4.747550 4.061788 3.408620 4.107033 1.760689 21 22 21 H 0.000000 22 H 1.759794 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.670662 0.947754 0.119025 2 6 0 -2.516775 -0.020705 0.015631 3 6 0 -1.145784 0.562292 -0.002391 4 6 0 0.009391 -0.239227 0.015043 5 6 0 1.265345 0.335526 -0.007179 6 6 0 1.446232 1.712302 -0.043774 7 6 0 0.313210 2.513007 -0.056463 8 6 0 -0.959098 1.951413 -0.034709 9 1 0 -1.813034 2.613275 -0.046858 10 1 0 0.422836 3.590722 -0.082993 11 1 0 2.438126 2.142184 -0.058423 12 35 0 2.812186 -0.806791 0.017858 13 1 0 -0.064987 -1.315507 0.053607 14 6 0 -2.732043 -1.343057 -0.060662 15 6 0 -4.067517 -2.038952 -0.052670 16 1 0 -3.950903 -3.096438 -0.291193 17 1 0 -4.553654 -1.981381 0.927066 18 1 0 -4.763928 -1.616281 -0.781374 19 1 0 -1.878105 -2.005240 -0.136904 20 1 0 -4.625562 0.429963 0.168521 21 1 0 -3.586476 1.570978 1.013734 22 1 0 -3.704600 1.623303 -0.741312 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4452241 0.3783175 0.3011069 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.4726547095 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.23D-06 NBF= 389 NBsUse= 387 1.00D-06 EigRej= 7.00D-07 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000298 -0.000059 -0.000005 Ang= -0.03 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) = -2961.93025714 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0016 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 0.000005584 -0.000060641 0.000075760 2 6 -0.000399342 -0.000003008 -0.000052460 3 6 0.000134871 0.000033647 0.000099376 4 6 0.000003526 0.000236426 0.000027768 5 6 0.000036127 -0.000100186 0.000001789 6 6 -0.000020697 0.000033869 0.000000690 7 6 0.000027007 0.000004937 -0.000009704 8 6 0.000007367 -0.000184340 0.000043620 9 1 0.000011453 0.000011862 0.000006850 10 1 0.000007623 -0.000014591 0.000003449 11 1 0.000006705 -0.000028457 -0.000000452 12 35 0.000005222 0.000044127 0.000001010 13 1 -0.000028666 0.000092039 -0.000036240 14 6 -0.000041978 -0.000247424 -0.000130099 15 6 -0.000051247 -0.000133884 -0.000384208 16 1 0.000038026 0.000023083 0.000265624 17 1 0.000091786 0.000098617 0.000102738 18 1 0.000221224 0.000045382 -0.000033343 19 1 0.000041983 -0.000049722 0.000062742 20 1 -0.000121514 0.000012847 0.000015316 21 1 0.000131950 0.000062738 -0.000024015 22 1 -0.000107008 0.000122681 -0.000036209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399342 RMS 0.000109807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345039 RMS 0.000111591 Search for a local minimum. Step number 2 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.76D-04 DEPred=-9.57D-04 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 5.0454D-01 2.8475D-01 Trust test= 1.02D+00 RLast= 9.49D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00609 0.00681 0.00867 0.01373 0.01585 Eigenvalues --- 0.01676 0.02059 0.02127 0.02164 0.02207 Eigenvalues --- 0.02228 0.02242 0.02260 0.02287 0.02847 Eigenvalues --- 0.06945 0.07022 0.07090 0.07148 0.15982 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16181 Eigenvalues --- 0.17169 0.22000 0.22028 0.23463 0.23503 Eigenvalues --- 0.24991 0.25000 0.25000 0.25006 0.31164 Eigenvalues --- 0.31567 0.31860 0.32076 0.32859 0.33547 Eigenvalues --- 0.33944 0.34498 0.34997 0.35467 0.35540 Eigenvalues --- 0.35851 0.35931 0.35992 0.41909 0.42489 Eigenvalues --- 0.45694 0.46591 0.47449 0.48366 0.56594 RFO step: Lambda=-5.81569591D-05 EMin= 6.09370377D-03 Quartic linear search produced a step of 0.00922. Iteration 1 RMS(Cart)= 0.02701728 RMS(Int)= 0.00018958 Iteration 2 RMS(Cart)= 0.00027798 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85346 -0.00003 -0.00003 -0.00016 -0.00019 2.85327 R2 2.05485 0.00011 -0.00002 0.00027 0.00025 2.05509 R3 2.06664 0.00012 0.00001 0.00039 0.00041 2.06704 R4 2.06811 -0.00013 -0.00005 -0.00050 -0.00056 2.06755 R5 2.81552 0.00023 -0.00001 0.00069 0.00068 2.81620 R6 2.53588 -0.00031 -0.00001 -0.00059 -0.00060 2.53528 R7 2.65718 0.00002 -0.00000 0.00004 0.00004 2.65721 R8 2.64936 0.00003 -0.00001 0.00005 0.00004 2.64941 R9 2.61046 0.00004 -0.00000 0.00007 0.00007 2.61053 R10 2.04003 0.00001 -0.00001 0.00001 0.00000 2.04003 R11 2.62500 -0.00001 -0.00001 -0.00002 -0.00003 2.62497 R12 3.63409 0.00000 0.00000 0.00003 0.00003 3.63412 R13 2.62191 -0.00000 -0.00000 -0.00001 -0.00001 2.62189 R14 2.04306 0.00001 -0.00000 0.00002 0.00001 2.04308 R15 2.62844 0.00002 -0.00000 0.00003 0.00003 2.62847 R16 2.04771 0.00001 -0.00000 0.00001 0.00001 2.04772 R17 2.04179 -0.00001 -0.00000 -0.00002 -0.00002 2.04177 R18 2.84580 -0.00026 -0.00001 -0.00084 -0.00084 2.84495 R19 2.04711 0.00007 -0.00002 0.00014 0.00012 2.04724 R20 2.06038 0.00016 -0.00038 -0.00022 -0.00060 2.05978 R21 2.06968 0.00002 -0.00036 -0.00062 -0.00098 2.06870 R22 2.06547 -0.00004 -0.00043 -0.00094 -0.00137 2.06410 A1 1.94849 -0.00010 -0.00001 -0.00070 -0.00070 1.94778 A2 1.94195 -0.00004 -0.00002 -0.00027 -0.00029 1.94166 A3 1.94526 0.00015 0.00002 0.00103 0.00105 1.94631 A4 1.87730 0.00006 0.00002 0.00037 0.00038 1.87768 A5 1.87810 -0.00003 0.00000 -0.00017 -0.00017 1.87793 A6 1.86896 -0.00005 -0.00001 -0.00025 -0.00026 1.86870 A7 2.04097 0.00023 -0.00001 0.00091 0.00090 2.04187 A8 2.10985 -0.00020 0.00002 -0.00075 -0.00074 2.10911 A9 2.13236 -0.00003 -0.00001 -0.00016 -0.00017 2.13220 A10 2.13266 -0.00007 -0.00000 -0.00029 -0.00030 2.13236 A11 2.10658 0.00009 0.00000 0.00037 0.00037 2.10696 A12 2.04394 -0.00002 0.00000 -0.00008 -0.00008 2.04386 A13 2.10548 0.00000 0.00000 0.00001 0.00001 2.10549 A14 2.10848 -0.00005 -0.00000 -0.00030 -0.00030 2.10818 A15 2.06920 0.00004 0.00000 0.00027 0.00027 2.06948 A16 2.13081 0.00000 -0.00000 0.00000 -0.00000 2.13081 A17 2.07597 0.00000 0.00000 0.00002 0.00003 2.07600 A18 2.07640 -0.00001 -0.00000 -0.00003 -0.00003 2.07637 A19 2.05544 0.00001 0.00000 0.00003 0.00003 2.05547 A20 2.11055 0.00000 -0.00000 0.00002 0.00002 2.11056 A21 2.11720 -0.00001 0.00000 -0.00005 -0.00005 2.11715 A22 2.11044 -0.00001 0.00000 -0.00005 -0.00005 2.11040 A23 2.08470 -0.00000 0.00000 -0.00002 -0.00002 2.08468 A24 2.08805 0.00001 -0.00000 0.00006 0.00006 2.08811 A25 2.12025 0.00002 -0.00000 0.00007 0.00007 2.12032 A26 2.09667 0.00000 -0.00000 0.00002 0.00002 2.09669 A27 2.06626 -0.00002 0.00001 -0.00010 -0.00009 2.06617 A28 2.21095 -0.00023 0.00004 -0.00098 -0.00094 2.21001 A29 2.07134 0.00007 -0.00003 0.00022 0.00020 2.07154 A30 2.00090 0.00016 -0.00001 0.00076 0.00074 2.00164 A31 1.93070 -0.00021 0.00009 -0.00119 -0.00110 1.92960 A32 1.95420 -0.00014 0.00008 -0.00092 -0.00084 1.95337 A33 1.96362 -0.00016 0.00009 -0.00068 -0.00060 1.96302 A34 1.86937 0.00013 -0.00011 0.00021 0.00011 1.86947 A35 1.87273 0.00027 -0.00008 0.00189 0.00181 1.87453 A36 1.86843 0.00017 -0.00008 0.00089 0.00081 1.86924 D1 -3.09846 0.00005 -0.00002 0.00682 0.00680 -3.09165 D2 0.04721 0.00004 0.00005 0.00617 0.00621 0.05342 D3 -1.00090 0.00003 -0.00002 0.00663 0.00661 -0.99429 D4 2.14476 0.00002 0.00005 0.00597 0.00602 2.15078 D5 1.08388 0.00005 -0.00003 0.00682 0.00678 1.09066 D6 -2.05364 0.00004 0.00003 0.00616 0.00619 -2.04745 D7 3.04860 -0.00035 -0.00022 -0.03824 -0.03846 3.01013 D8 -0.09035 -0.00033 -0.00016 -0.03737 -0.03753 -0.12789 D9 -0.09712 -0.00034 -0.00029 -0.03758 -0.03787 -0.13499 D10 3.04711 -0.00032 -0.00023 -0.03671 -0.03694 3.01017 D11 -0.00319 -0.00007 -0.00002 -0.00206 -0.00208 -0.00527 D12 3.13824 -0.00009 -0.00005 -0.00337 -0.00342 3.13483 D13 -3.14049 -0.00008 0.00005 -0.00276 -0.00271 3.13999 D14 0.00094 -0.00010 0.00002 -0.00406 -0.00404 -0.00310 D15 3.13765 -0.00002 0.00004 -0.00098 -0.00094 3.13671 D16 -0.01211 -0.00005 0.00003 -0.00250 -0.00247 -0.01457 D17 -0.00649 -0.00004 -0.00002 -0.00182 -0.00184 -0.00833 D18 3.12694 -0.00007 -0.00002 -0.00334 -0.00337 3.12357 D19 -3.13775 0.00003 -0.00000 0.00129 0.00129 -3.13646 D20 -0.00000 0.00000 -0.00006 0.00011 0.00006 0.00005 D21 0.00635 0.00004 0.00005 0.00212 0.00217 0.00852 D22 -3.13909 0.00002 -0.00000 0.00094 0.00094 -3.13814 D23 0.00293 0.00001 -0.00001 0.00045 0.00043 0.00336 D24 -3.14143 -0.00003 -0.00003 -0.00150 -0.00153 3.14022 D25 -3.13068 0.00004 -0.00001 0.00194 0.00193 -3.12875 D26 0.00815 -0.00000 -0.00003 -0.00000 -0.00003 0.00811 D27 0.00107 0.00001 0.00001 0.00069 0.00071 0.00177 D28 3.13913 0.00001 0.00003 0.00028 0.00031 3.13944 D29 -3.13776 0.00006 0.00003 0.00264 0.00267 -3.13509 D30 0.00031 0.00005 0.00005 0.00223 0.00228 0.00258 D31 -0.00125 -0.00001 0.00002 -0.00040 -0.00038 -0.00163 D32 3.13959 -0.00000 0.00001 -0.00024 -0.00022 3.13936 D33 -3.13930 -0.00000 0.00001 0.00001 0.00002 -3.13929 D34 0.00153 0.00000 -0.00000 0.00018 0.00018 0.00171 D35 -0.00258 -0.00002 -0.00006 -0.00104 -0.00109 -0.00367 D36 -3.14039 0.00000 -0.00000 0.00012 0.00012 -3.14027 D37 3.13977 -0.00002 -0.00005 -0.00121 -0.00125 3.13852 D38 0.00196 -0.00000 0.00001 -0.00005 -0.00004 0.00192 D39 2.97852 -0.00000 -0.00003 -0.00660 -0.00663 2.97189 D40 -1.22100 -0.00008 -0.00006 -0.00773 -0.00779 -1.22878 D41 0.88432 -0.00008 -0.00004 -0.00773 -0.00777 0.87655 D42 -0.16291 0.00002 -0.00000 -0.00534 -0.00534 -0.16826 D43 1.92075 -0.00006 -0.00003 -0.00647 -0.00650 1.91425 D44 -2.25712 -0.00006 -0.00001 -0.00647 -0.00648 -2.26359 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.096052 0.001800 NO RMS Displacement 0.027025 0.001200 NO Predicted change in Energy=-2.980340D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001658 0.048705 -0.000383 2 6 0 0.000592 0.006599 1.508914 3 6 0 1.328014 -0.001270 2.186249 4 6 0 1.457462 0.116966 3.581413 5 6 0 2.703952 0.100093 4.176674 6 6 0 3.872961 -0.028509 3.437482 7 6 0 3.757414 -0.139750 2.059337 8 6 0 2.510503 -0.124509 1.443180 9 1 0 2.468079 -0.215206 0.367372 10 1 0 4.652068 -0.239260 1.456104 11 1 0 4.839051 -0.037504 3.922740 12 35 0 2.824663 0.267647 6.088646 13 1 0 0.586913 0.231715 4.209407 14 6 0 -1.151690 -0.026126 2.195285 15 6 0 -2.541809 -0.020024 1.617346 16 1 0 -3.279739 -0.224341 2.393098 17 1 0 -2.797120 0.949218 1.177151 18 1 0 -2.672439 -0.772026 0.836007 19 1 0 -1.111699 -0.062264 3.277294 20 1 0 -1.008324 0.101962 -0.400103 21 1 0 0.550530 0.918692 -0.372311 22 1 0 0.479566 -0.838609 -0.426213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509885 0.000000 3 C 2.557944 1.490267 0.000000 4 C 3.866948 2.535725 1.406136 0.000000 5 C 4.975223 3.799189 2.421833 1.381433 0.000000 6 C 5.178018 4.326182 2.836033 2.424152 1.389074 7 C 4.287618 3.799750 2.436651 2.769909 2.377062 8 C 2.899686 2.514193 1.402006 2.395672 2.749520 9 H 2.507613 2.727785 2.157273 3.385519 3.829599 10 H 4.881659 4.658269 3.411610 3.853484 3.363305 11 H 6.228860 5.407327 3.917153 3.402280 2.154544 12 Br 6.715175 5.386786 4.188196 2.859749 1.923092 13 H 4.254215 2.772564 2.167183 1.079537 2.121379 14 C 2.481284 1.341614 2.479845 2.957955 4.336797 15 C 3.015128 2.544851 3.911462 4.457633 5.838030 16 H 4.070734 3.405244 4.617785 4.895882 6.252276 17 H 3.167123 2.970823 4.351832 4.957276 6.322970 18 H 2.919580 2.864290 4.291951 5.038218 6.389541 19 H 3.463387 2.090239 2.673257 2.593299 3.923574 20 H 1.087509 2.161331 3.486882 4.683246 5.893037 21 H 1.093832 2.161794 2.827903 4.134878 5.099078 22 H 1.094099 2.165297 2.871577 4.234438 5.197656 6 7 8 9 10 6 C 0.000000 7 C 1.387447 0.000000 8 C 2.417178 1.390924 0.000000 9 H 3.381438 2.128573 1.080457 0.000000 10 H 2.139458 1.083604 2.144676 2.440435 0.000000 11 H 1.081150 2.157003 3.402634 4.277116 2.481927 12 Br 2.866236 4.155879 4.672563 5.752676 5.005678 13 H 3.385513 3.848748 3.388084 4.301134 4.932340 14 C 5.175923 4.912300 3.739920 4.059525 5.854521 15 C 6.668002 6.315845 5.056393 5.167157 7.199023 16 H 7.231197 7.045571 5.868494 6.094347 7.986973 17 H 7.110206 6.702688 5.421672 5.452884 7.548556 18 H 7.082567 6.575661 5.258406 5.191781 7.369991 19 H 4.987348 5.019730 4.060567 4.615826 6.047237 20 H 6.210558 5.368383 3.978835 3.574212 5.966739 21 H 5.142982 4.161408 2.868061 2.347307 4.637518 22 H 5.205722 4.172608 2.851188 2.229931 4.616505 11 12 13 14 15 11 H 0.000000 12 Br 2.973555 0.000000 13 H 4.270285 2.922389 0.000000 14 C 6.234838 5.572786 2.673183 0.000000 15 C 7.732544 6.991016 4.070756 1.505484 0.000000 16 H 8.263744 7.152821 4.296273 2.146395 1.089990 17 H 8.174533 7.496117 4.600116 2.166872 1.094708 18 H 8.154135 7.673934 4.796947 2.171792 1.092273 19 H 5.985702 4.848452 1.959729 1.083351 2.191444 20 H 7.273116 7.538111 4.879467 2.602499 2.537037 21 H 6.144362 6.880371 4.633077 3.222232 3.795060 22 H 6.209692 7.011895 4.758791 3.192707 3.738304 16 17 18 19 20 16 H 0.000000 17 H 1.757467 0.000000 18 H 1.758779 1.759149 0.000000 19 H 2.347013 2.876516 2.983212 0.000000 20 H 3.614938 2.530882 2.249690 3.682514 0.000000 21 H 4.860553 3.688973 3.834852 4.128547 1.760070 22 H 4.739010 4.062483 3.395993 4.104973 1.760446 21 22 21 H 0.000000 22 H 1.759559 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.669129 0.943740 0.167674 2 6 0 -2.516840 -0.020764 0.020316 3 6 0 -1.145638 0.562402 -0.004513 4 6 0 0.009468 -0.239095 0.018983 5 6 0 1.265506 0.335213 -0.010945 6 6 0 1.446543 1.711531 -0.060929 7 6 0 0.313665 2.512339 -0.078320 8 6 0 -0.958693 1.951190 -0.048572 9 1 0 -1.812478 2.613135 -0.064906 10 1 0 0.423467 3.589740 -0.115041 11 1 0 2.438476 2.141090 -0.081722 12 35 0 2.812267 -0.806929 0.025466 13 1 0 -0.065305 -1.314844 0.069725 14 6 0 -2.733795 -1.340402 -0.086521 15 6 0 -4.069334 -2.035097 -0.071823 16 1 0 -3.958204 -3.084021 -0.346572 17 1 0 -4.532579 -2.009154 0.919700 18 1 0 -4.780232 -1.588000 -0.770243 19 1 0 -1.881754 -2.000276 -0.197168 20 1 0 -4.622125 0.423052 0.225637 21 1 0 -3.567026 1.547879 1.073797 22 1 0 -3.722112 1.637583 -0.676617 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4457127 0.3781376 0.3011705 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.4633299831 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.30D-06 NBF= 389 NBsUse= 387 1.00D-06 EigRej= 8.37D-07 NBFU= 387 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000467 -0.000101 0.000090 Ang= -0.06 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) = -2961.93032138 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.000097929 0.000248181 -0.000005246 2 6 0.000004821 0.000173800 -0.000024660 3 6 0.000069175 -0.000084402 0.000025499 4 6 -0.000126659 0.000224179 -0.000052646 5 6 0.000110620 -0.000091344 0.000018226 6 6 -0.000050716 0.000012427 0.000059640 7 6 -0.000032740 -0.000022040 -0.000062445 8 6 -0.000022430 -0.000178301 0.000034290 9 1 -0.000039543 0.000014802 -0.000064141 10 1 0.000001154 -0.000005913 -0.000001732 11 1 0.000002569 0.000008133 -0.000000833 12 35 -0.000003818 0.000012922 -0.000007830 13 1 -0.000118385 0.000220817 -0.000068063 14 6 0.000057002 -0.000317259 0.000127919 15 6 0.000105839 -0.000091039 0.000032703 16 1 -0.000213985 -0.000095227 0.000293054 17 1 -0.000042413 0.000381791 -0.000070532 18 1 0.000011856 -0.000223713 -0.000263211 19 1 0.000109783 -0.000097401 0.000101320 20 1 0.000026510 0.000007983 -0.000023774 21 1 0.000145234 -0.000049697 0.000042760 22 1 -0.000091804 -0.000048699 -0.000090299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381791 RMS 0.000120259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000494820 RMS 0.000143714 Search for a local minimum. Step number 3 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.42D-05 DEPred=-2.98D-05 R= 2.16D+00 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0454D-01 2.3850D-01 Trust test= 2.16D+00 RLast= 7.95D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- -0.01553 0.00408 0.00678 0.01100 0.01531 Eigenvalues --- 0.01655 0.01882 0.02101 0.02129 0.02195 Eigenvalues --- 0.02210 0.02234 0.02255 0.02267 0.02777 Eigenvalues --- 0.05109 0.06964 0.07031 0.07113 0.07928 Eigenvalues --- 0.15870 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16010 Eigenvalues --- 0.17166 0.17593 0.22000 0.22677 0.23503 Eigenvalues --- 0.23682 0.24897 0.25000 0.25000 0.30054 Eigenvalues --- 0.31192 0.31853 0.32008 0.32511 0.33154 Eigenvalues --- 0.33908 0.34464 0.34948 0.35448 0.35540 Eigenvalues --- 0.35851 0.35915 0.35981 0.41704 0.42469 Eigenvalues --- 0.45691 0.46586 0.47414 0.48357 0.55530 Use linear search instead of GDIIS. RFO step: Lambda=-1.56059952D-02 EMin=-1.55291678D-02 I= 1 Eig= -1.55D-02 Dot1= 6.57D-04 I= 1 Stepn= 6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 6.57D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.42D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.19607616 RMS(Int)= 0.01054757 Iteration 2 RMS(Cart)= 0.02376343 RMS(Int)= 0.00081689 Iteration 3 RMS(Cart)= 0.00028976 RMS(Int)= 0.00080842 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00080842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85327 0.00008 0.00000 0.01604 0.01604 2.86931 R2 2.05509 -0.00002 0.00000 -0.01737 -0.01737 2.03772 R3 2.06704 0.00002 0.00000 -0.01385 -0.01385 2.05319 R4 2.06755 0.00003 0.00000 0.02169 0.02169 2.08924 R5 2.81620 -0.00024 0.00000 -0.06830 -0.06830 2.74790 R6 2.53528 0.00010 0.00000 0.03496 0.03496 2.57024 R7 2.65721 -0.00013 0.00000 -0.01710 -0.01703 2.64018 R8 2.64941 -0.00009 0.00000 -0.01312 -0.01309 2.63632 R9 2.61053 0.00006 0.00000 0.00272 0.00276 2.61329 R10 2.04003 0.00008 0.00000 0.00917 0.00917 2.04920 R11 2.62497 -0.00000 0.00000 0.00094 0.00091 2.62588 R12 3.63412 -0.00001 0.00000 -0.00303 -0.00303 3.63109 R13 2.62189 0.00010 0.00000 0.01087 0.01080 2.63270 R14 2.04308 0.00000 0.00000 -0.00056 -0.00056 2.04252 R15 2.62847 -0.00004 0.00000 -0.00557 -0.00561 2.62285 R16 2.04772 0.00000 0.00000 -0.00050 -0.00050 2.04722 R17 2.04177 0.00006 0.00000 0.00975 0.00975 2.05151 R18 2.84495 0.00013 0.00000 0.05799 0.05799 2.90294 R19 2.04724 0.00011 0.00000 0.00559 0.00559 2.05283 R20 2.05978 0.00037 0.00000 0.02010 0.02010 2.07988 R21 2.06870 0.00038 0.00000 0.04218 0.04218 2.11088 R22 2.06410 0.00034 0.00000 0.04349 0.04349 2.10759 A1 1.94778 0.00005 0.00000 0.04691 0.04694 1.99472 A2 1.94166 -0.00010 0.00000 -0.01757 -0.01782 1.92384 A3 1.94631 0.00011 0.00000 -0.01653 -0.01661 1.92969 A4 1.87768 0.00006 0.00000 0.00959 0.00947 1.88715 A5 1.87793 -0.00009 0.00000 -0.02027 -0.02011 1.85782 A6 1.86870 -0.00003 0.00000 -0.00334 -0.00370 1.86500 A7 2.04187 -0.00008 0.00000 -0.05927 -0.05991 1.98197 A8 2.10911 0.00049 0.00000 0.13161 0.13055 2.23966 A9 2.13220 -0.00041 0.00000 -0.07256 -0.07309 2.05910 A10 2.13236 -0.00027 0.00000 -0.03830 -0.03854 2.09383 A11 2.10696 0.00009 0.00000 0.00032 0.00006 2.10702 A12 2.04386 0.00018 0.00000 0.03786 0.03773 2.08159 A13 2.10549 -0.00008 0.00000 -0.01725 -0.01756 2.08793 A14 2.10818 -0.00008 0.00000 -0.01363 -0.01410 2.09408 A15 2.06948 0.00016 0.00000 0.03044 0.02993 2.09941 A16 2.13081 -0.00004 0.00000 -0.00653 -0.00652 2.12429 A17 2.07600 0.00001 0.00000 0.00088 0.00087 2.07687 A18 2.07637 0.00003 0.00000 0.00566 0.00565 2.08202 A19 2.05547 0.00004 0.00000 0.00890 0.00867 2.06414 A20 2.11056 -0.00002 0.00000 -0.00592 -0.00601 2.10455 A21 2.11715 -0.00002 0.00000 -0.00308 -0.00318 2.11397 A22 2.11040 -0.00002 0.00000 -0.00072 -0.00083 2.10957 A23 2.08468 0.00001 0.00000 0.00260 0.00263 2.08731 A24 2.08811 0.00001 0.00000 -0.00189 -0.00186 2.08625 A25 2.12032 -0.00008 0.00000 -0.02258 -0.02259 2.09773 A26 2.09669 0.00000 0.00000 -0.00316 -0.00317 2.09352 A27 2.06617 0.00008 0.00000 0.02570 0.02568 2.09185 A28 2.21001 0.00017 0.00000 0.08622 0.08585 2.29586 A29 2.07154 -0.00019 0.00000 -0.06317 -0.06352 2.00801 A30 2.00164 0.00002 0.00000 -0.02312 -0.02352 1.97812 A31 1.92960 -0.00005 0.00000 0.04788 0.04730 1.97690 A32 1.95337 -0.00010 0.00000 0.01899 0.01831 1.97168 A33 1.96302 -0.00002 0.00000 0.03852 0.03814 2.00116 A34 1.86947 0.00005 0.00000 -0.01686 -0.01762 1.85185 A35 1.87453 0.00005 0.00000 -0.07227 -0.07254 1.80200 A36 1.86924 0.00008 0.00000 -0.02436 -0.02477 1.84447 D1 -3.09165 0.00005 0.00000 0.06037 0.05892 -3.03273 D2 0.05342 0.00008 0.00000 0.13187 0.13310 0.18652 D3 -0.99429 0.00009 0.00000 0.09245 0.09101 -0.90329 D4 2.15078 0.00012 0.00000 0.16395 0.16519 2.31597 D5 1.09066 0.00006 0.00000 0.06534 0.06421 1.15487 D6 -2.04745 0.00009 0.00000 0.13684 0.13839 -1.90906 D7 3.01013 -0.00042 0.00000 -0.17959 -0.18255 2.82759 D8 -0.12789 -0.00038 0.00000 -0.14038 -0.14406 -0.27195 D9 -0.13499 -0.00045 0.00000 -0.25167 -0.24799 -0.38298 D10 3.01017 -0.00041 0.00000 -0.21246 -0.20950 2.80067 D11 -0.00527 -0.00007 0.00000 -0.00590 -0.00713 -0.01240 D12 3.13483 -0.00012 0.00000 -0.06199 -0.06251 3.07232 D13 3.13999 -0.00004 0.00000 0.06930 0.06982 -3.07338 D14 -0.00310 -0.00009 0.00000 0.01321 0.01444 0.01134 D15 3.13671 -0.00003 0.00000 -0.00526 -0.00562 3.13110 D16 -0.01457 -0.00010 0.00000 -0.05989 -0.05959 -0.07417 D17 -0.00833 -0.00006 0.00000 -0.04319 -0.04361 -0.05194 D18 3.12357 -0.00014 0.00000 -0.09782 -0.09759 3.02598 D19 -3.13646 0.00003 0.00000 0.00105 0.00058 -3.13588 D20 0.00005 0.00000 0.00000 -0.00829 -0.00860 -0.00854 D21 0.00852 0.00006 0.00000 0.03848 0.03895 0.04747 D22 -3.13814 0.00004 0.00000 0.02914 0.02977 -3.10837 D23 0.00336 0.00002 0.00000 0.02210 0.02159 0.02496 D24 3.14022 -0.00002 0.00000 0.02288 0.02245 -3.12051 D25 -3.12875 0.00010 0.00000 0.07577 0.07598 -3.05277 D26 0.00811 0.00006 0.00000 0.07655 0.07684 0.08495 D27 0.00177 0.00002 0.00000 0.00542 0.00536 0.00714 D28 3.13944 -0.00001 0.00000 -0.02527 -0.02517 3.11428 D29 -3.13509 0.00006 0.00000 0.00466 0.00451 -3.13057 D30 0.00258 0.00003 0.00000 -0.02603 -0.02601 -0.02343 D31 -0.00163 -0.00002 0.00000 -0.01044 -0.01028 -0.01191 D32 3.13936 -0.00002 0.00000 -0.02135 -0.02115 3.11821 D33 -3.13929 0.00001 0.00000 0.02039 0.02043 -3.11885 D34 0.00171 0.00001 0.00000 0.00948 0.00955 0.01126 D35 -0.00367 -0.00003 0.00000 -0.01206 -0.01186 -0.01553 D36 -3.14027 0.00000 0.00000 -0.00280 -0.00261 3.14030 D37 3.13852 -0.00002 0.00000 -0.00113 -0.00099 3.13753 D38 0.00192 0.00000 0.00000 0.00813 0.00826 0.01018 D39 2.97189 -0.00005 0.00000 -0.03876 -0.03918 2.93271 D40 -1.22878 -0.00008 0.00000 -0.01540 -0.01550 -1.24429 D41 0.87655 -0.00007 0.00000 -0.00586 -0.00604 0.87051 D42 -0.16826 0.00000 0.00000 0.01543 0.01549 -0.15277 D43 1.91425 -0.00003 0.00000 0.03879 0.03917 1.95342 D44 -2.26359 -0.00002 0.00000 0.04834 0.04863 -2.21497 Item Value Threshold Converged? Maximum Force 0.000495 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.613969 0.001800 NO RMS Displacement 0.206145 0.001200 NO Predicted change in Energy=-3.451527D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.149421 0.235805 -0.067790 2 6 0 0.032015 0.083700 1.438375 3 6 0 1.316006 0.019791 2.117908 4 6 0 1.390603 0.257331 3.492670 5 6 0 2.613472 0.182465 4.134062 6 6 0 3.785619 -0.095918 3.441647 7 6 0 3.707502 -0.293342 2.064758 8 6 0 2.488687 -0.227938 1.403980 9 1 0 2.447016 -0.383252 0.330342 10 1 0 4.611046 -0.490068 1.500369 11 1 0 4.735117 -0.125278 3.957239 12 35 0 2.689861 0.477974 6.031153 13 1 0 0.503487 0.556614 4.039806 14 6 0 -1.093548 -0.078614 2.184477 15 6 0 -2.576462 -0.147688 1.789495 16 1 0 -3.228274 -0.493497 2.606155 17 1 0 -2.986716 0.838311 1.462003 18 1 0 -2.804806 -0.859182 0.961542 19 1 0 -0.923278 -0.233857 3.246069 20 1 0 -0.790774 0.390653 -0.572591 21 1 0 0.804865 1.067383 -0.311428 22 1 0 0.599744 -0.669192 -0.515551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518372 0.000000 3 C 2.486937 1.454125 0.000000 4 C 3.770659 2.469015 1.397126 0.000000 5 C 4.871340 3.733685 2.403073 1.382895 0.000000 6 C 5.064397 4.258509 2.804400 2.421464 1.389555 7 C 4.181829 3.747495 2.412495 2.776724 2.388580 8 C 2.802379 2.476598 1.395079 2.409129 2.763575 9 H 2.412609 2.697779 2.153374 3.395096 3.849159 10 H 4.784571 4.615255 3.390959 3.859938 3.373268 11 H 6.112270 5.339243 3.885165 3.398233 2.151127 12 Br 6.611323 5.321016 4.172637 2.860184 1.921488 13 H 4.135291 2.685773 2.154544 1.084390 2.144973 14 C 2.591628 1.360113 2.412480 2.827584 4.196551 15 C 3.320694 2.642155 3.909887 4.336180 5.704509 16 H 4.369288 3.510890 4.599166 4.762738 6.075971 17 H 3.540993 3.111709 4.428724 4.860253 6.239562 18 H 3.314510 3.027202 4.369310 5.025402 6.364562 19 H 3.514673 2.069103 2.520214 2.378261 3.670213 20 H 1.078317 2.194353 3.437272 4.615466 5.812470 21 H 1.086503 2.150986 2.694511 3.933248 4.880217 22 H 1.105577 2.169560 2.814753 4.189241 5.138027 6 7 8 9 10 6 C 0.000000 7 C 1.393162 0.000000 8 C 2.418997 1.387953 0.000000 9 H 3.399211 2.145951 1.085614 0.000000 10 H 2.145983 1.083341 2.140657 2.462397 0.000000 11 H 1.080854 2.160029 3.402370 4.296084 2.486901 12 Br 2.869770 4.166871 4.685031 5.770610 5.015582 13 H 3.399409 3.858621 3.391773 4.291943 4.941288 14 C 5.038556 4.807340 3.669316 4.008268 5.760181 15 C 6.573307 6.291677 5.080433 5.236406 7.201465 16 H 7.074659 6.959753 5.848024 6.115586 7.916926 17 H 7.117323 6.815901 5.578556 5.683160 7.713109 18 H 7.082880 6.629285 5.349326 5.310985 7.444558 19 H 4.714975 4.779452 3.877478 4.458999 5.808775 20 H 6.106899 5.259082 3.878704 3.449275 5.852563 21 H 4.931910 3.990380 2.730520 2.283171 4.493916 22 H 5.112519 4.056774 2.728994 2.051758 4.492946 11 12 13 14 15 11 H 0.000000 12 Br 2.974577 0.000000 13 H 4.287014 2.958357 0.000000 14 C 6.092470 5.424103 2.529087 0.000000 15 C 7.626193 6.790971 3.878922 1.536170 0.000000 16 H 8.085580 6.906424 4.133295 2.215174 1.100625 17 H 8.171989 7.295923 4.348096 2.224141 1.117028 18 H 8.146365 7.594756 4.735503 2.243493 1.115289 19 H 5.703945 4.617161 1.813980 1.086311 2.205006 20 H 7.163868 7.465378 4.793418 2.813060 3.009641 21 H 5.923752 6.642963 4.391464 3.338686 4.162169 22 H 6.115799 6.967346 4.718384 3.241322 3.958976 16 17 18 19 20 16 H 0.000000 17 H 1.772328 0.000000 18 H 1.737182 1.779054 0.000000 19 H 2.406222 2.930906 3.024937 0.000000 20 H 4.102140 3.026901 2.823469 3.871658 0.000000 21 H 5.216785 4.192090 4.285071 4.163592 1.752779 22 H 4.942634 4.364170 3.716028 4.081532 1.749304 21 22 21 H 0.000000 22 H 1.760521 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.584670 1.009768 0.428979 2 6 0 -2.495928 0.001466 0.107392 3 6 0 -1.170393 0.590394 0.004418 4 6 0 -0.037130 -0.222239 0.089876 5 6 0 1.219823 0.343509 -0.021459 6 6 0 1.392651 1.712139 -0.188330 7 6 0 0.258321 2.519684 -0.233798 8 6 0 -1.011852 1.969940 -0.129598 9 1 0 -1.884446 2.614783 -0.165875 10 1 0 0.368929 3.591990 -0.341282 11 1 0 2.384299 2.137932 -0.248148 12 35 0 2.764857 -0.795676 0.063655 13 1 0 -0.143802 -1.280393 0.301617 14 6 0 -2.628490 -1.323822 -0.168193 15 6 0 -3.865824 -2.231802 -0.234485 16 1 0 -3.660665 -3.213934 -0.686925 17 1 0 -4.308254 -2.439700 0.769898 18 1 0 -4.702205 -1.833904 -0.855785 19 1 0 -1.706609 -1.832503 -0.435492 20 1 0 -4.553403 0.573150 0.612522 21 1 0 -3.307752 1.596522 1.300486 22 1 0 -3.715150 1.720509 -0.407755 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3662350 0.3956381 0.3104049 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 793.4976306426 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.45D-06 NBF= 389 NBsUse= 388 1.00D-06 EigRej= 9.15D-07 NBFU= 388 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999979 0.001127 -0.000279 -0.006377 Ang= 0.74 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) = -2961.92050986 A.U. after 14 cycles NFock= 14 Conv=0.65D-08 -V/T= 2.0016 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 -0.005980717 -0.009503914 0.003019167 2 6 -0.026002434 -0.005495718 -0.003965742 3 6 0.006084665 0.005546325 0.005558053 4 6 0.008854840 0.003223542 0.007033436 5 6 -0.001249667 -0.000898115 -0.000245539 6 6 0.000528796 0.000417369 -0.002378263 7 6 0.002396176 0.000608603 0.002379087 8 6 0.005232306 -0.003020584 0.000880228 9 1 0.002872718 -0.000056571 0.005242571 10 1 0.000718580 -0.000238486 0.000711147 11 1 0.000288268 -0.000892215 -0.000016043 12 35 0.000483762 0.000723565 0.000185349 13 1 0.005874090 -0.001700132 0.000508188 14 6 -0.008127463 -0.003771267 -0.013366859 15 6 -0.001991687 0.003036807 -0.014388293 16 1 0.009358614 0.004045272 0.000861631 17 1 0.006957948 -0.010218791 0.003979975 18 1 0.009050488 0.008743925 0.006076682 19 1 -0.004264616 -0.000789145 -0.003897284 20 1 -0.008929652 0.001542694 -0.000135837 21 1 0.001400742 0.003197601 -0.001159894 22 1 -0.003555757 0.005499236 0.003118239 ------------------------------------------------------------------- Cartesian Forces: Max 0.026002434 RMS 0.005977282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039508181 RMS 0.008307871 Search for a local minimum. Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 4 3 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00322 0.00678 0.00775 0.01452 0.01576 Eigenvalues --- 0.01703 0.02023 0.02126 0.02164 0.02209 Eigenvalues --- 0.02227 0.02241 0.02259 0.02279 0.02849 Eigenvalues --- 0.06595 0.06657 0.06735 0.07270 0.15359 Eigenvalues --- 0.15930 0.15978 0.15990 0.15994 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16010 0.16123 Eigenvalues --- 0.17168 0.21848 0.22000 0.23494 0.23671 Eigenvalues --- 0.24859 0.24968 0.25000 0.27603 0.31185 Eigenvalues --- 0.31721 0.31891 0.32070 0.32905 0.33887 Eigenvalues --- 0.34442 0.34928 0.35386 0.35540 0.35851 Eigenvalues --- 0.35869 0.35971 0.39833 0.42542 0.45656 Eigenvalues --- 0.46461 0.47236 0.47960 0.48496 0.58007 RFO step: Lambda=-1.79748017D-04 EMin= 3.21801940D-03 Quartic linear search produced a step of -0.97231. Iteration 1 RMS(Cart)= 0.15078585 RMS(Int)= 0.00574802 Iteration 2 RMS(Cart)= 0.00954974 RMS(Int)= 0.00005943 Iteration 3 RMS(Cart)= 0.00004452 RMS(Int)= 0.00005325 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86931 -0.00605 -0.01559 0.00110 -0.01449 2.85481 R2 2.03772 0.00807 0.01689 -0.00055 0.01634 2.05406 R3 2.05319 0.00355 0.01347 -0.00025 0.01322 2.06641 R4 2.08924 -0.00721 -0.02109 0.00076 -0.02033 2.06891 R5 2.74790 0.03745 0.06641 -0.00316 0.06325 2.81115 R6 2.57024 -0.02059 -0.03399 0.00161 -0.03238 2.53786 R7 2.64018 0.01166 0.01656 -0.00125 0.01530 2.65548 R8 2.63632 0.00955 0.01273 -0.00083 0.01189 2.64821 R9 2.61329 0.00021 -0.00269 0.00061 -0.00208 2.61121 R10 2.04920 -0.00502 -0.00892 0.00084 -0.00808 2.04112 R11 2.62588 -0.00233 -0.00088 -0.00010 -0.00098 2.62490 R12 3.63109 0.00031 0.00295 -0.00022 0.00272 3.63381 R13 2.63270 -0.00570 -0.01050 0.00095 -0.00954 2.62316 R14 2.04252 0.00027 0.00054 0.00000 0.00055 2.04307 R15 2.62285 0.00283 0.00546 -0.00043 0.00503 2.62789 R16 2.04722 0.00027 0.00048 0.00001 0.00049 2.04771 R17 2.05151 -0.00529 -0.00948 0.00074 -0.00874 2.04277 R18 2.90294 -0.02192 -0.05638 0.00262 -0.05377 2.84917 R19 2.05283 -0.00436 -0.00544 0.00093 -0.00451 2.04832 R20 2.07988 -0.00617 -0.01954 0.00315 -0.01639 2.06349 R21 2.11088 -0.01274 -0.04101 0.00393 -0.03708 2.07379 R22 2.10759 -0.01194 -0.04229 0.00348 -0.03881 2.06878 A1 1.99472 -0.00642 -0.04564 0.00188 -0.04376 1.95096 A2 1.92384 0.00186 0.01733 -0.00260 0.01474 1.93858 A3 1.92969 0.00087 0.01615 0.00170 0.01788 1.94757 A4 1.88715 0.00138 -0.00921 0.00193 -0.00730 1.87985 A5 1.85782 0.00214 0.01955 -0.00251 0.01705 1.87487 A6 1.86500 0.00058 0.00360 -0.00050 0.00313 1.86812 A7 1.98197 0.01778 0.05825 -0.00216 0.05597 2.03794 A8 2.23966 -0.03951 -0.12693 0.00923 -0.11782 2.12184 A9 2.05910 0.02178 0.07107 -0.00665 0.06430 2.12341 A10 2.09383 0.01279 0.03747 -0.00423 0.03326 2.12709 A11 2.10702 0.00240 -0.00006 0.00144 0.00140 2.10842 A12 2.08159 -0.01516 -0.03668 0.00272 -0.03393 2.04766 A13 2.08793 0.00579 0.01708 -0.00137 0.01580 2.10373 A14 2.09408 0.00067 0.01371 -0.00235 0.01146 2.10554 A15 2.09941 -0.00644 -0.02910 0.00337 -0.02563 2.07378 A16 2.12429 0.00242 0.00634 -0.00060 0.00573 2.13002 A17 2.07687 -0.00054 -0.00085 0.00015 -0.00070 2.07616 A18 2.08202 -0.00188 -0.00550 0.00043 -0.00508 2.07695 A19 2.06414 -0.00131 -0.00843 0.00079 -0.00760 2.05654 A20 2.10455 0.00100 0.00585 -0.00040 0.00545 2.11000 A21 2.11397 0.00032 0.00309 -0.00044 0.00266 2.11663 A22 2.10957 0.00146 0.00081 -0.00020 0.00064 2.11021 A23 2.08731 -0.00173 -0.00256 0.00006 -0.00251 2.08480 A24 2.08625 0.00026 0.00180 0.00014 0.00193 2.08818 A25 2.09773 0.00680 0.02196 -0.00164 0.02036 2.11809 A26 2.09352 -0.00058 0.00308 -0.00019 0.00289 2.09641 A27 2.09185 -0.00622 -0.02497 0.00178 -0.02320 2.06865 A28 2.29586 -0.01946 -0.08347 0.00455 -0.07888 2.21698 A29 2.00801 0.01347 0.06176 -0.00481 0.05699 2.06501 A30 1.97812 0.00598 0.02287 0.00016 0.02307 2.00119 A31 1.97690 -0.00806 -0.04599 0.00008 -0.04591 1.93099 A32 1.97168 -0.00089 -0.01781 -0.00179 -0.01962 1.95206 A33 2.00116 -0.00608 -0.03708 0.00114 -0.03592 1.96524 A34 1.85185 0.00427 0.01713 -0.00052 0.01656 1.86842 A35 1.80200 0.00945 0.07053 0.00043 0.07100 1.87299 A36 1.84447 0.00334 0.02408 0.00077 0.02485 1.86932 D1 -3.03273 0.00129 -0.05729 -0.00114 -0.05839 -3.09112 D2 0.18652 -0.00081 -0.12942 -0.00738 -0.13686 0.04966 D3 -0.90329 -0.00009 -0.08849 0.00075 -0.08767 -0.99095 D4 2.31597 -0.00219 -0.16061 -0.00549 -0.16615 2.14982 D5 1.15487 0.00232 -0.06243 -0.00044 -0.06282 1.09205 D6 -1.90906 0.00022 -0.13456 -0.00668 -0.14130 -2.05036 D7 2.82759 -0.00251 0.17749 -0.10895 0.06857 2.89616 D8 -0.27195 -0.00275 0.14007 -0.10719 0.03299 -0.23895 D9 -0.38298 -0.00361 0.24113 -0.10266 0.13836 -0.24462 D10 2.80067 -0.00384 0.20370 -0.10090 0.10279 2.90346 D11 -0.01240 -0.00101 0.00693 -0.00682 0.00015 -0.01225 D12 3.07232 -0.00084 0.06078 -0.00919 0.05151 3.12382 D13 -3.07338 -0.00288 -0.06789 -0.01351 -0.08132 3.12848 D14 0.01134 -0.00271 -0.01404 -0.01588 -0.02997 -0.01863 D15 3.13110 -0.00036 0.00546 -0.00444 0.00111 3.13220 D16 -0.07417 -0.00022 0.05794 -0.01062 0.04725 -0.02692 D17 -0.05194 0.00028 0.04240 -0.00620 0.03628 -0.01566 D18 3.02598 0.00042 0.09489 -0.01238 0.08243 3.10841 D19 -3.13588 0.00064 -0.00056 0.00496 0.00448 -3.13140 D20 -0.00854 0.00020 0.00836 0.00102 0.00940 0.00086 D21 0.04747 -0.00026 -0.03787 0.00688 -0.03109 0.01638 D22 -3.10837 -0.00070 -0.02895 0.00294 -0.02616 -3.13453 D23 0.02496 0.00015 -0.02100 0.00167 -0.01920 0.00576 D24 -3.12051 -0.00032 -0.02183 -0.00466 -0.02639 3.13629 D25 -3.05277 -0.00026 -0.07388 0.00809 -0.06585 -3.11862 D26 0.08495 -0.00073 -0.07471 0.00175 -0.07305 0.01190 D27 0.00714 0.00008 -0.00521 0.00209 -0.00311 0.00403 D28 3.11428 0.00030 0.02447 0.00046 0.02490 3.13918 D29 -3.13057 0.00055 -0.00439 0.00844 0.00408 -3.12649 D30 -0.02343 0.00077 0.02529 0.00681 0.03209 0.00866 D31 -0.01191 -0.00008 0.00999 -0.00142 0.00852 -0.00339 D32 3.11821 0.00017 0.02057 -0.00076 0.01974 3.13794 D33 -3.11885 -0.00032 -0.01987 0.00022 -0.01966 -3.13851 D34 0.01126 -0.00007 -0.00929 0.00087 -0.00845 0.00282 D35 -0.01553 -0.00013 0.01153 -0.00302 0.00845 -0.00708 D36 3.14030 0.00026 0.00254 0.00093 0.00339 -3.13949 D37 3.13753 -0.00037 0.00096 -0.00368 -0.00275 3.13478 D38 0.01018 0.00002 -0.00803 0.00028 -0.00781 0.00237 D39 2.93271 0.00102 0.03810 -0.02312 0.01498 2.94769 D40 -1.24429 -0.00004 0.01507 -0.02509 -0.00995 -1.25424 D41 0.87051 -0.00096 0.00587 -0.02459 -0.01866 0.85185 D42 -0.15277 0.00065 -0.01506 -0.02065 -0.03579 -0.18856 D43 1.95342 -0.00042 -0.03808 -0.02262 -0.06072 1.89270 D44 -2.21497 -0.00134 -0.04728 -0.02212 -0.06943 -2.28440 Item Value Threshold Converged? Maximum Force 0.039508 0.000450 NO RMS Force 0.008308 0.000300 NO Maximum Displacement 0.489713 0.001800 NO RMS Displacement 0.151156 0.001200 NO Predicted change in Energy=-5.566956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011747 0.129382 -0.006422 2 6 0 0.004128 0.009386 1.499488 3 6 0 1.328292 -0.002812 2.177263 4 6 0 1.453443 0.181814 3.564671 5 6 0 2.696623 0.154301 4.167245 6 6 0 3.863336 -0.047114 3.440863 7 6 0 3.750541 -0.218777 2.068030 8 6 0 2.507684 -0.193353 1.444750 9 1 0 2.464342 -0.333176 0.373718 10 1 0 4.644250 -0.374378 1.475356 11 1 0 4.826764 -0.062991 3.931196 12 35 0 2.816043 0.420986 6.067844 13 1 0 0.582157 0.363690 4.176578 14 6 0 -1.143057 -0.080865 2.191881 15 6 0 -2.543744 -0.064674 1.634183 16 1 0 -3.266785 -0.349118 2.401423 17 1 0 -2.829436 0.932777 1.276735 18 1 0 -2.670392 -0.755988 0.794824 19 1 0 -1.086535 -0.181857 3.269611 20 1 0 -0.995380 0.181031 -0.412028 21 1 0 0.545720 1.028362 -0.326500 22 1 0 0.510865 -0.724427 -0.476020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510702 0.000000 3 C 2.553281 1.487595 0.000000 4 C 3.851485 2.528879 1.405222 0.000000 5 C 4.962729 3.793081 2.420133 1.381792 0.000000 6 C 5.172007 4.320373 2.832860 2.423906 1.389035 7 C 4.289888 3.796170 2.434310 2.770751 2.378368 8 C 2.905126 2.512348 1.401373 2.397131 2.751098 9 H 2.524617 2.727153 2.156972 3.386637 3.831767 10 H 4.889736 4.656027 3.409738 3.854326 3.364375 11 H 6.223040 5.401506 3.913976 3.401994 2.154167 12 Br 6.696702 5.380164 4.186840 2.860028 1.922929 13 H 4.228210 2.761605 2.165248 1.080115 2.124829 14 C 2.492050 1.342977 2.472624 2.948790 4.324409 15 C 3.042989 2.552504 3.910425 4.445790 5.824586 16 H 4.095785 3.411874 4.613557 4.890357 6.239696 17 H 3.219357 2.988537 4.355798 4.913416 6.284776 18 H 2.935940 2.869739 4.297427 5.055446 6.403647 19 H 3.469220 2.087931 2.656439 2.582791 3.902696 20 H 1.086964 2.163879 3.483918 4.670211 5.882292 21 H 1.093499 2.160061 2.818611 4.084337 5.058074 22 H 1.094820 2.167463 2.868593 4.246988 5.206689 6 7 8 9 10 6 C 0.000000 7 C 1.388115 0.000000 8 C 2.417364 1.390618 0.000000 9 H 3.383252 2.130278 1.080989 0.000000 10 H 2.140127 1.083600 2.144440 2.442806 0.000000 11 H 1.081144 2.157293 3.402579 4.278982 2.482221 12 Br 2.866525 4.157054 4.673916 5.754609 5.006584 13 H 3.387650 3.850181 3.388338 4.299998 4.933755 14 C 5.159948 4.897107 3.728105 4.047556 5.838877 15 C 6.656957 6.311101 5.056616 5.171247 7.196416 16 H 7.211815 7.026450 5.855252 6.079282 7.965094 17 H 7.101890 6.726687 5.457220 5.517442 7.589736 18 H 7.084746 6.567954 5.248945 5.169293 7.356136 19 H 4.954665 4.984221 4.030962 4.584520 6.008187 20 H 6.205155 5.369758 3.982367 3.584897 5.972950 21 H 5.133833 4.190465 2.911908 2.454628 4.691728 22 H 5.199980 4.150104 2.821113 2.165919 4.584242 11 12 13 14 15 11 H 0.000000 12 Br 2.973633 0.000000 13 H 4.273050 2.927527 0.000000 14 C 6.218062 5.563220 2.667023 0.000000 15 C 7.720146 6.972843 4.051978 1.507718 0.000000 16 H 8.241821 7.143984 4.298096 2.150835 1.091950 17 H 8.164258 7.422135 4.513527 2.169986 1.097405 18 H 8.156250 7.700063 4.823797 2.177226 1.094750 19 H 5.951380 4.839798 1.976043 1.083925 2.193585 20 H 7.267772 7.521521 4.855646 2.621211 2.577748 21 H 6.135663 6.812555 4.552013 3.228714 3.818873 22 H 6.203872 7.031925 4.778677 3.204268 3.770792 16 17 18 19 20 16 H 0.000000 17 H 1.760526 0.000000 18 H 1.761360 1.763366 0.000000 19 H 2.352704 2.872572 2.993793 0.000000 20 H 3.654565 2.603998 2.267192 3.700603 0.000000 21 H 4.886125 3.737804 3.845081 4.130484 1.760760 22 H 4.763526 4.120205 3.425848 4.108019 1.758615 21 22 21 H 0.000000 22 H 1.759500 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.653511 0.938126 0.310826 2 6 0 -2.515277 -0.015765 0.033812 3 6 0 -1.147707 0.567962 -0.010374 4 6 0 0.003986 -0.236078 0.031720 5 6 0 1.261147 0.334876 -0.022199 6 6 0 1.443199 1.708982 -0.112237 7 6 0 0.311374 2.512046 -0.142607 8 6 0 -0.961526 1.954709 -0.088589 9 1 0 -1.816212 2.615960 -0.116835 10 1 0 0.423044 3.587824 -0.209093 11 1 0 2.435640 2.136096 -0.151054 12 35 0 2.806272 -0.807652 0.047625 13 1 0 -0.076973 -1.309283 0.122971 14 6 0 -2.728673 -1.327147 -0.161962 15 6 0 -4.053410 -2.046293 -0.128610 16 1 0 -3.949128 -3.063084 -0.512820 17 1 0 -4.448718 -2.126871 0.891947 18 1 0 -4.818489 -1.546948 -0.731758 19 1 0 -1.875199 -1.960994 -0.373420 20 1 0 -4.607092 0.420392 0.375059 21 1 0 -3.499849 1.470353 1.253621 22 1 0 -3.744152 1.695873 -0.474180 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4362082 0.3795135 0.3024002 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.6445994919 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.23D-06 NBF= 389 NBsUse= 388 1.00D-06 EigRej= 6.25D-07 NBFU= 388 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001457 -0.000286 -0.000195 Ang= -0.17 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.002940 -0.000048 0.006190 Ang= -0.79 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) = -2961.93055272 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0016 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 -0.000311093 -0.000479563 0.000452784 2 6 -0.001930659 0.000705339 -0.000077465 3 6 0.000303935 -0.000370765 0.000328593 4 6 0.000306958 0.000411006 0.000394000 5 6 0.000173839 -0.000012026 -0.000017804 6 6 -0.000117370 -0.000052991 -0.000049456 7 6 0.000065155 -0.000049569 0.000060031 8 6 0.000415205 -0.000312753 0.000073571 9 1 0.000126892 0.000058613 0.000288789 10 1 0.000048942 0.000017996 0.000052845 11 1 0.000030460 0.000064608 -0.000019706 12 35 0.000002257 -0.000062857 0.000001192 13 1 0.000292946 0.000327006 -0.000186735 14 6 -0.000273945 -0.000703991 -0.001155811 15 6 0.000139031 0.000017672 -0.001041603 16 1 0.000817206 0.000185676 -0.000451370 17 1 0.000429927 -0.001096146 0.000432340 18 1 0.000429068 0.000919433 0.000850293 19 1 -0.000043818 -0.000112853 -0.000213401 20 1 -0.000730030 0.000138797 0.000068924 21 1 0.000370581 0.000068602 -0.000023505 22 1 -0.000545489 0.000338764 0.000233494 ------------------------------------------------------------------- Cartesian Forces: Max 0.001930659 RMS 0.000471451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002647511 RMS 0.000589110 Search for a local minimum. Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 4 3 5 DE= -2.31D-04 DEPred=-5.57D-04 R= 4.16D-01 Trust test= 4.16D-01 RLast= 2.32D-01 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00696 0.00848 0.01461 0.01594 Eigenvalues --- 0.01685 0.02016 0.02123 0.02152 0.02207 Eigenvalues --- 0.02229 0.02242 0.02258 0.02283 0.02884 Eigenvalues --- 0.06925 0.06959 0.07086 0.07123 0.13697 Eigenvalues --- 0.15904 0.15979 0.15998 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16025 0.16111 Eigenvalues --- 0.17168 0.21990 0.22132 0.23473 0.23590 Eigenvalues --- 0.24232 0.24912 0.24999 0.25020 0.30312 Eigenvalues --- 0.31225 0.31871 0.32169 0.32826 0.33920 Eigenvalues --- 0.34445 0.34905 0.35423 0.35540 0.35851 Eigenvalues --- 0.35897 0.35975 0.41387 0.42462 0.45688 Eigenvalues --- 0.46581 0.47405 0.48347 0.53662 2.34048 RFO step: Lambda=-1.11278826D-04 EMin= 2.02646616D-04 Quartic linear search produced a step of 0.73124. Iteration 1 RMS(Cart)= 0.14999910 RMS(Int)= 0.01779669 Iteration 2 RMS(Cart)= 0.05894757 RMS(Int)= 0.00075271 Iteration 3 RMS(Cart)= 0.00132791 RMS(Int)= 0.00003514 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00003514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85481 -0.00073 0.00113 0.00147 0.00260 2.85741 R2 2.05406 0.00066 -0.00075 -0.00078 -0.00154 2.05253 R3 2.06641 0.00024 -0.00046 -0.00046 -0.00092 2.06549 R4 2.06891 -0.00061 0.00100 0.00125 0.00224 2.07115 R5 2.81115 0.00189 -0.00369 -0.00730 -0.01099 2.80016 R6 2.53786 -0.00204 0.00188 0.00241 0.00430 2.54215 R7 2.65548 0.00052 -0.00126 -0.00292 -0.00419 2.65130 R8 2.64821 0.00053 -0.00087 -0.00182 -0.00271 2.64551 R9 2.61121 0.00010 0.00050 0.00141 0.00191 2.61312 R10 2.04112 -0.00029 0.00080 0.00178 0.00258 2.04370 R11 2.62490 -0.00022 -0.00005 -0.00033 -0.00037 2.62452 R12 3.63381 -0.00001 -0.00023 -0.00057 -0.00079 3.63302 R13 2.62316 -0.00025 0.00092 0.00217 0.00309 2.62625 R14 2.04307 0.00002 -0.00001 0.00001 0.00000 2.04307 R15 2.62789 0.00009 -0.00042 -0.00101 -0.00145 2.62644 R16 2.04771 0.00001 -0.00001 0.00000 -0.00001 2.04770 R17 2.04277 -0.00030 0.00074 0.00157 0.00231 2.04508 R18 2.84917 -0.00161 0.00309 0.00480 0.00788 2.85706 R19 2.04832 -0.00020 0.00079 0.00206 0.00286 2.05118 R20 2.06349 -0.00091 0.00271 0.00559 0.00829 2.07178 R21 2.07379 -0.00125 0.00373 0.00731 0.01104 2.08483 R22 2.06878 -0.00128 0.00342 0.00621 0.00964 2.07842 A1 1.95096 -0.00049 0.00232 0.00324 0.00557 1.95653 A2 1.93858 0.00002 -0.00226 -0.00565 -0.00790 1.93068 A3 1.94757 0.00011 0.00092 0.00383 0.00475 1.95232 A4 1.87985 0.00025 0.00159 0.00479 0.00639 1.88625 A5 1.87487 0.00010 -0.00224 -0.00547 -0.00772 1.86715 A6 1.86812 0.00003 -0.00042 -0.00085 -0.00127 1.86686 A7 2.03794 0.00144 -0.00288 -0.00366 -0.00655 2.03139 A8 2.12184 -0.00265 0.00931 0.01801 0.02731 2.14915 A9 2.12341 0.00120 -0.00643 -0.01436 -0.02080 2.10261 A10 2.12709 0.00033 -0.00386 -0.00998 -0.01384 2.11325 A11 2.10842 0.00039 0.00107 0.00375 0.00482 2.11324 A12 2.04766 -0.00072 0.00278 0.00619 0.00893 2.05659 A13 2.10373 0.00028 -0.00129 -0.00287 -0.00422 2.09952 A14 2.10554 -0.00010 -0.00193 -0.00533 -0.00732 2.09822 A15 2.07378 -0.00018 0.00315 0.00799 0.01107 2.08485 A16 2.13002 0.00009 -0.00057 -0.00141 -0.00201 2.12801 A17 2.07616 -0.00003 0.00012 0.00029 0.00036 2.07653 A18 2.07695 -0.00006 0.00042 0.00100 0.00137 2.07832 A19 2.05654 -0.00003 0.00078 0.00190 0.00268 2.05921 A20 2.11000 0.00003 -0.00041 -0.00092 -0.00134 2.10866 A21 2.11663 -0.00001 -0.00038 -0.00101 -0.00139 2.11524 A22 2.11021 0.00007 -0.00014 -0.00039 -0.00055 2.10965 A23 2.08480 -0.00011 0.00009 0.00004 0.00014 2.08494 A24 2.08818 0.00004 0.00005 0.00035 0.00042 2.08859 A25 2.11809 0.00031 -0.00163 -0.00365 -0.00533 2.11276 A26 2.09641 -0.00004 -0.00021 -0.00044 -0.00064 2.09576 A27 2.06865 -0.00027 0.00182 0.00403 0.00585 2.07450 A28 2.21698 -0.00164 0.00510 0.00788 0.01296 2.22994 A29 2.06501 0.00086 -0.00478 -0.00989 -0.01468 2.05033 A30 2.00119 0.00078 -0.00033 0.00197 0.00163 2.00282 A31 1.93099 -0.00030 0.00102 0.00090 0.00191 1.93290 A32 1.95206 -0.00007 -0.00095 -0.00396 -0.00491 1.94716 A33 1.96524 -0.00024 0.00162 0.00274 0.00436 1.96960 A34 1.86842 0.00021 -0.00077 -0.00107 -0.00184 1.86657 A35 1.87299 0.00034 -0.00112 0.00027 -0.00087 1.87213 A36 1.86932 0.00010 0.00006 0.00109 0.00116 1.87048 D1 -3.09112 0.00010 0.00039 0.00226 0.00271 -3.08841 D2 0.04966 0.00027 -0.00275 -0.00269 -0.00549 0.04417 D3 -0.99095 0.00010 0.00244 0.00668 0.00917 -0.98178 D4 2.14982 0.00027 -0.00070 0.00173 0.00098 2.15080 D5 1.09205 0.00023 0.00101 0.00436 0.00541 1.09747 D6 -2.05036 0.00040 -0.00213 -0.00059 -0.00278 -2.05314 D7 2.89616 -0.00063 -0.08335 -0.20213 -0.28537 2.61078 D8 -0.23895 -0.00052 -0.08122 -0.19534 -0.27649 -0.51544 D9 -0.24462 -0.00079 -0.08017 -0.19720 -0.27744 -0.52205 D10 2.90346 -0.00069 -0.07804 -0.19040 -0.26855 2.63491 D11 -0.01225 -0.00011 -0.00511 -0.01577 -0.02089 -0.03314 D12 3.12382 -0.00024 -0.00805 -0.02325 -0.03126 3.09257 D13 3.12848 0.00007 -0.00841 -0.02095 -0.02940 3.09909 D14 -0.01863 -0.00006 -0.01135 -0.02843 -0.03977 -0.05839 D15 3.13220 -0.00001 -0.00330 -0.00744 -0.01079 3.12141 D16 -0.02692 -0.00012 -0.00903 -0.02152 -0.03049 -0.05741 D17 -0.01566 -0.00011 -0.00536 -0.01401 -0.01941 -0.03507 D18 3.10841 -0.00022 -0.01109 -0.02809 -0.03911 3.06930 D19 -3.13140 0.00000 0.00370 0.00863 0.01229 -3.11911 D20 0.00086 -0.00002 0.00059 0.00118 0.00177 0.00263 D21 0.01638 0.00010 0.00575 0.01518 0.02098 0.03737 D22 -3.13453 0.00007 0.00264 0.00774 0.01046 -3.12408 D23 0.00576 0.00005 0.00175 0.00432 0.00600 0.01176 D24 3.13629 0.00004 -0.00288 -0.00769 -0.01063 3.12566 D25 -3.11862 0.00017 0.00741 0.01828 0.02573 -3.09289 D26 0.01190 0.00016 0.00277 0.00627 0.00911 0.02101 D27 0.00403 0.00002 0.00165 0.00464 0.00628 0.01031 D28 3.13918 -0.00004 -0.00019 -0.00002 -0.00019 3.13898 D29 -3.12649 0.00003 0.00628 0.01665 0.02293 -3.10356 D30 0.00866 -0.00003 0.00444 0.01200 0.01646 0.02511 D31 -0.00339 -0.00003 -0.00128 -0.00352 -0.00478 -0.00816 D32 3.13794 -0.00005 -0.00104 -0.00289 -0.00389 3.13406 D33 -3.13851 0.00003 0.00056 0.00115 0.00172 -3.13679 D34 0.00282 0.00001 0.00081 0.00179 0.00262 0.00543 D35 -0.00708 -0.00003 -0.00249 -0.00657 -0.00903 -0.01611 D36 -3.13949 -0.00001 0.00057 0.00078 0.00140 -3.13809 D37 3.13478 -0.00002 -0.00274 -0.00721 -0.00993 3.12485 D38 0.00237 0.00001 0.00033 0.00014 0.00050 0.00287 D39 2.94769 -0.00013 -0.01770 -0.04695 -0.06466 2.88303 D40 -1.25424 -0.00010 -0.01862 -0.05029 -0.06892 -1.32316 D41 0.85185 -0.00019 -0.01807 -0.04977 -0.06787 0.78398 D42 -0.18856 -0.00001 -0.01485 -0.03966 -0.05449 -0.24304 D43 1.89270 0.00002 -0.01576 -0.04301 -0.05875 1.83395 D44 -2.28440 -0.00007 -0.01521 -0.04249 -0.05769 -2.34209 Item Value Threshold Converged? Maximum Force 0.002648 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.701748 0.001800 NO RMS Displacement 0.204702 0.001200 NO Predicted change in Energy=-5.027564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023790 0.338139 -0.000360 2 6 0 0.012026 0.020790 1.477994 3 6 0 1.329199 -0.006786 2.156202 4 6 0 1.454095 0.339091 3.510159 5 6 0 2.687454 0.284734 4.133072 6 6 0 3.837567 -0.094550 3.453178 7 6 0 3.723262 -0.412550 2.105134 8 6 0 2.492169 -0.361184 1.462127 9 1 0 2.440048 -0.618678 0.412288 10 1 0 4.606648 -0.704760 1.549773 11 1 0 4.793305 -0.128512 3.957445 12 35 0 2.819911 0.792335 5.982622 13 1 0 0.592458 0.683349 4.065739 14 6 0 -1.116698 -0.217561 2.169998 15 6 0 -2.539884 -0.181785 1.661004 16 1 0 -3.218888 -0.667167 2.371860 17 1 0 -2.897798 0.853547 1.530104 18 1 0 -2.660589 -0.691768 0.694040 19 1 0 -1.015284 -0.482124 3.217804 20 1 0 -0.978768 0.392243 -0.414697 21 1 0 0.518994 1.294933 -0.184727 22 1 0 0.567589 -0.419537 -0.576069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512078 0.000000 3 C 2.544372 1.481780 0.000000 4 C 3.790715 2.512086 1.403007 0.000000 5 C 4.917643 3.778495 2.416165 1.382805 0.000000 6 C 5.163239 4.306904 2.825200 2.423268 1.388838 7 C 4.322353 3.788715 2.428743 2.772756 2.381519 8 C 2.953103 2.509435 1.399942 2.400503 2.754867 9 H 2.631365 2.727625 2.156301 3.389134 3.836873 10 H 4.949055 4.652110 3.405378 3.856336 3.366873 11 H 6.215324 5.388005 3.906318 3.401329 2.153189 12 Br 6.619718 5.363878 4.183576 2.860762 1.922509 13 H 4.120159 2.733553 2.159954 1.081481 2.133644 14 C 2.513955 1.345250 2.455000 2.952095 4.310166 15 C 3.098851 2.566470 3.904567 4.431992 5.801191 16 H 4.141622 3.422147 4.600838 4.913762 6.236415 17 H 3.338209 3.027090 4.358862 4.808769 6.188217 18 H 2.957835 2.874924 4.304129 5.091543 6.432888 19 H 3.479812 2.082121 2.617164 2.618721 3.890509 20 H 1.086151 2.168393 3.477853 4.618024 5.842512 21 H 1.093011 2.155249 2.798367 3.929406 4.936203 22 H 1.096007 2.172950 2.866307 4.249549 5.212085 6 7 8 9 10 6 C 0.000000 7 C 1.389752 0.000000 8 C 2.417741 1.389851 0.000000 9 H 3.387444 2.134210 1.082211 0.000000 10 H 2.141680 1.083597 2.144003 2.448558 0.000000 11 H 1.081145 2.157945 3.402348 4.283249 2.482698 12 Br 2.867103 4.159652 4.676847 5.758808 5.008380 13 H 3.392800 3.853168 3.388030 4.296110 4.936664 14 C 5.119220 4.844320 3.680438 3.987591 5.777433 15 C 6.625056 6.283112 5.039175 5.152658 7.166505 16 H 7.161753 6.951937 5.791150 5.988809 7.868689 17 H 7.068398 6.765508 5.525571 5.648855 7.664556 18 H 7.084880 6.543905 5.220168 5.108935 7.317457 19 H 4.873990 4.867926 3.924189 4.452964 5.868392 20 H 6.196330 5.395028 4.017154 3.659805 6.021581 21 H 5.116438 4.292586 3.057494 2.776469 4.869926 22 H 5.199346 4.140914 2.803864 2.126643 4.573243 11 12 13 14 15 11 H 0.000000 12 Br 2.973816 0.000000 13 H 4.279949 2.940726 0.000000 14 C 6.175032 5.572511 2.706785 0.000000 15 C 7.684538 6.953610 4.042619 1.511891 0.000000 16 H 8.185321 7.185740 4.384003 2.159190 1.096339 17 H 8.124623 7.247129 4.317442 2.174639 1.103245 18 H 8.156445 7.759352 4.882787 2.187904 1.099850 19 H 5.866159 4.896651 2.159203 1.085438 2.199598 20 H 7.259727 7.450888 4.756869 2.659236 2.659911 21 H 6.119928 6.601744 4.294868 3.241583 3.865767 22 H 6.204363 7.039745 4.771095 3.227770 3.836327 16 17 18 19 20 16 H 0.000000 17 H 1.767547 0.000000 18 H 1.768440 1.772926 0.000000 19 H 2.367643 2.859407 3.019993 0.000000 20 H 3.728993 2.770871 2.287553 3.736431 0.000000 21 H 4.935356 3.848368 3.850839 4.133904 1.763811 22 H 4.805103 4.250366 3.479715 4.111311 1.753923 21 22 21 H 0.000000 22 H 1.759237 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.580707 0.883512 0.670109 2 6 0 -2.509757 -0.002421 0.074652 3 6 0 -1.150746 0.580390 -0.020715 4 6 0 -0.007936 -0.229048 0.064274 5 6 0 1.252102 0.328843 -0.050667 6 6 0 1.437269 1.692485 -0.237924 7 6 0 0.309017 2.501842 -0.296223 8 6 0 -0.965072 1.958762 -0.180249 9 1 0 -1.821067 2.618771 -0.233564 10 1 0 0.426125 3.570174 -0.434558 11 1 0 2.430910 2.109965 -0.323133 12 35 0 2.792689 -0.811556 0.098067 13 1 0 -0.104755 -1.289236 0.254611 14 6 0 -2.744148 -1.258910 -0.344863 15 6 0 -4.042950 -2.029999 -0.278923 16 1 0 -4.001624 -2.916168 -0.923093 17 1 0 -4.251836 -2.385696 0.744305 18 1 0 -4.910190 -1.434016 -0.598878 19 1 0 -1.918867 -1.796859 -0.800601 20 1 0 -4.534358 0.370711 0.755599 21 1 0 -3.288305 1.224119 1.666683 22 1 0 -3.752598 1.779973 0.063444 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4170640 0.3807197 0.3062538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8768092859 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.08D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999983 -0.005656 -0.001204 0.000998 Ang= -0.67 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) = -2961.93093662 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0016 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 -0.000653099 -0.001486944 0.000848838 2 6 -0.006030024 0.000605130 -0.000325095 3 6 0.001416925 -0.000511614 0.000601787 4 6 -0.000025400 0.000895986 0.000793484 5 6 0.001358701 0.000387496 -0.000035936 6 6 -0.000676152 0.000043592 0.000167634 7 6 0.000029933 -0.000132586 -0.000106846 8 6 0.001444380 -0.000956581 0.000304510 9 1 0.000174853 -0.000003727 0.000725956 10 1 0.000150030 0.000054946 0.000155387 11 1 0.000093906 0.000114580 -0.000065419 12 35 -0.000021686 -0.000347602 0.000069199 13 1 0.000299507 -0.000527562 -0.000487815 14 6 -0.000519491 -0.000951342 -0.003086062 15 6 -0.000265016 0.000632487 -0.002755255 16 1 0.002742254 0.001411600 -0.002073074 17 1 0.001633254 -0.004422505 0.000496639 18 1 0.001022047 0.002534098 0.003810648 19 1 0.000129746 0.000996483 -0.000106332 20 1 -0.001962093 0.000502604 0.000148396 21 1 0.000409934 0.000268053 -0.000352092 22 1 -0.000752509 0.000893408 0.001271448 ------------------------------------------------------------------- Cartesian Forces: Max 0.006030024 RMS 0.001439439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005925775 RMS 0.001533330 Search for a local minimum. Step number 6 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.84D-04 DEPred=-5.03D-04 R= 7.64D-01 TightC=F SS= 1.41D+00 RLast= 5.86D-01 DXNew= 5.0454D-01 1.7567D+00 Trust test= 7.64D-01 RLast= 5.86D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00704 0.00828 0.01446 0.01596 Eigenvalues --- 0.01722 0.02075 0.02125 0.02187 0.02208 Eigenvalues --- 0.02229 0.02242 0.02258 0.02297 0.03045 Eigenvalues --- 0.06889 0.06941 0.07090 0.07148 0.13586 Eigenvalues --- 0.15818 0.15981 0.15995 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.16103 0.16256 Eigenvalues --- 0.17168 0.21978 0.22067 0.23500 0.23655 Eigenvalues --- 0.24583 0.24990 0.25010 0.26455 0.30398 Eigenvalues --- 0.31270 0.31866 0.32171 0.32854 0.33913 Eigenvalues --- 0.34440 0.34912 0.35458 0.35540 0.35851 Eigenvalues --- 0.35900 0.35977 0.41370 0.42486 0.45707 Eigenvalues --- 0.46581 0.47422 0.48436 0.53764 2.10830 RFO step: Lambda=-2.68384015D-04 EMin= 1.19713431D-03 Quartic linear search produced a step of -0.03349. Iteration 1 RMS(Cart)= 0.06512114 RMS(Int)= 0.00113310 Iteration 2 RMS(Cart)= 0.00163485 RMS(Int)= 0.00001143 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00001141 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85741 -0.00186 -0.00009 -0.00055 -0.00064 2.85677 R2 2.05253 0.00178 0.00005 0.00107 0.00112 2.05365 R3 2.06549 0.00048 0.00003 0.00017 0.00020 2.06569 R4 2.07115 -0.00166 -0.00008 -0.00099 -0.00106 2.07009 R5 2.80016 0.00476 0.00037 -0.00171 -0.00134 2.79882 R6 2.54215 -0.00593 -0.00014 -0.00236 -0.00250 2.53965 R7 2.65130 0.00097 0.00014 -0.00203 -0.00188 2.64941 R8 2.64551 0.00145 0.00009 -0.00033 -0.00024 2.64526 R9 2.61312 0.00081 -0.00006 0.00209 0.00202 2.61514 R10 2.04370 -0.00066 -0.00009 0.00097 0.00088 2.04459 R11 2.62452 -0.00080 0.00001 -0.00091 -0.00090 2.62362 R12 3.63302 -0.00003 0.00003 -0.00040 -0.00038 3.63264 R13 2.62625 -0.00032 -0.00010 0.00168 0.00158 2.62783 R14 2.04307 0.00005 -0.00000 0.00006 0.00006 2.04313 R15 2.62644 0.00009 0.00005 -0.00079 -0.00074 2.62570 R16 2.04770 0.00003 0.00000 0.00003 0.00003 2.04774 R17 2.04508 -0.00071 -0.00008 0.00072 0.00064 2.04573 R18 2.85706 -0.00465 -0.00026 -0.00210 -0.00237 2.85469 R19 2.05118 -0.00033 -0.00010 0.00175 0.00166 2.05284 R20 2.07178 -0.00367 -0.00028 -0.00192 -0.00219 2.06958 R21 2.08483 -0.00474 -0.00037 -0.00247 -0.00284 2.08199 R22 2.07842 -0.00464 -0.00032 -0.00307 -0.00340 2.07502 A1 1.95653 -0.00107 -0.00019 0.00108 0.00089 1.95742 A2 1.93068 0.00062 0.00026 -0.00107 -0.00081 1.92987 A3 1.95232 -0.00052 -0.00016 -0.00045 -0.00061 1.95171 A4 1.88625 0.00016 -0.00021 0.00124 0.00102 1.88727 A5 1.86715 0.00083 0.00026 0.00099 0.00125 1.86840 A6 1.86686 0.00004 0.00004 -0.00180 -0.00176 1.86510 A7 2.03139 0.00392 0.00022 0.00260 0.00281 2.03420 A8 2.14915 -0.00558 -0.00091 0.00944 0.00852 2.15767 A9 2.10261 0.00166 0.00070 -0.01208 -0.01139 2.09122 A10 2.11325 -0.00041 0.00046 -0.01088 -0.01043 2.10282 A11 2.11324 0.00185 -0.00016 0.00669 0.00651 2.11976 A12 2.05659 -0.00143 -0.00030 0.00431 0.00400 2.06060 A13 2.09952 0.00053 0.00014 -0.00189 -0.00175 2.09777 A14 2.09822 -0.00055 0.00025 -0.00575 -0.00551 2.09271 A15 2.08485 0.00002 -0.00037 0.00777 0.00739 2.09224 A16 2.12801 0.00008 0.00007 -0.00127 -0.00120 2.12681 A17 2.07653 0.00003 -0.00001 0.00061 0.00060 2.07712 A18 2.07832 -0.00010 -0.00005 0.00076 0.00071 2.07903 A19 2.05921 0.00011 -0.00009 0.00187 0.00178 2.06099 A20 2.10866 0.00001 0.00004 -0.00073 -0.00069 2.10797 A21 2.11524 -0.00012 0.00005 -0.00109 -0.00104 2.11420 A22 2.10965 0.00015 0.00002 -0.00034 -0.00032 2.10933 A23 2.08494 -0.00030 -0.00000 -0.00037 -0.00037 2.08457 A24 2.08859 0.00015 -0.00001 0.00070 0.00069 2.08928 A25 2.11276 0.00056 0.00018 -0.00252 -0.00234 2.11042 A26 2.09576 -0.00011 0.00002 -0.00054 -0.00052 2.09525 A27 2.07450 -0.00045 -0.00020 0.00302 0.00282 2.07732 A28 2.22994 -0.00400 -0.00043 0.00055 0.00011 2.23006 A29 2.05033 0.00178 0.00049 -0.00613 -0.00565 2.04468 A30 2.00282 0.00222 -0.00005 0.00567 0.00561 2.00842 A31 1.93290 -0.00063 -0.00006 -0.00066 -0.00073 1.93217 A32 1.94716 0.00008 0.00016 -0.00207 -0.00191 1.94525 A33 1.96960 -0.00049 -0.00015 0.00064 0.00050 1.97010 A34 1.86657 0.00041 0.00006 0.00008 0.00014 1.86671 A35 1.87213 0.00067 0.00003 0.00156 0.00159 1.87372 A36 1.87048 0.00004 -0.00004 0.00060 0.00056 1.87104 D1 -3.08841 0.00019 -0.00009 0.00169 0.00161 -3.08680 D2 0.04417 0.00041 0.00018 -0.00438 -0.00422 0.03995 D3 -0.98178 0.00010 -0.00031 0.00325 0.00296 -0.97882 D4 2.15080 0.00032 -0.00003 -0.00282 -0.00287 2.14793 D5 1.09747 0.00022 -0.00018 -0.00002 -0.00019 1.09728 D6 -2.05314 0.00044 0.00009 -0.00610 -0.00602 -2.05916 D7 2.61078 -0.00037 0.00956 -0.09463 -0.08507 2.52572 D8 -0.51544 -0.00049 0.00926 -0.10436 -0.09507 -0.61051 D9 -0.52205 -0.00054 0.00929 -0.08884 -0.07958 -0.60163 D10 2.63491 -0.00067 0.00899 -0.09858 -0.08958 2.54532 D11 -0.03314 0.00039 0.00070 0.00554 0.00624 -0.02690 D12 3.09257 0.00042 0.00105 0.01256 0.01359 3.10616 D13 3.09909 0.00062 0.00098 -0.00070 0.00031 3.09939 D14 -0.05839 0.00066 0.00133 0.00633 0.00766 -0.05074 D15 3.12141 0.00001 0.00036 -0.00494 -0.00453 3.11688 D16 -0.05741 0.00018 0.00102 -0.00091 0.00013 -0.05728 D17 -0.03507 0.00015 0.00065 0.00451 0.00517 -0.02990 D18 3.06930 0.00033 0.00131 0.00854 0.00983 3.07913 D19 -3.11911 -0.00005 -0.00041 0.00499 0.00463 -3.11449 D20 0.00263 -0.00003 -0.00006 0.00271 0.00269 0.00532 D21 0.03737 -0.00018 -0.00070 -0.00430 -0.00502 0.03235 D22 -3.12408 -0.00016 -0.00035 -0.00659 -0.00696 -3.13103 D23 0.01176 -0.00001 -0.00020 -0.00158 -0.00177 0.00999 D24 3.12566 0.00030 0.00036 0.00264 0.00300 3.12866 D25 -3.09289 -0.00017 -0.00086 -0.00529 -0.00615 -3.09904 D26 0.02101 0.00014 -0.00031 -0.00107 -0.00138 0.01963 D27 0.01031 -0.00007 -0.00021 -0.00181 -0.00202 0.00829 D28 3.13898 0.00000 0.00001 0.00271 0.00271 -3.14149 D29 -3.10356 -0.00038 -0.00077 -0.00603 -0.00680 -3.11036 D30 0.02511 -0.00031 -0.00055 -0.00152 -0.00206 0.02305 D31 -0.00816 0.00004 0.00016 0.00205 0.00220 -0.00596 D32 3.13406 0.00005 0.00013 0.00409 0.00422 3.13828 D33 -3.13679 -0.00003 -0.00006 -0.00249 -0.00255 -3.13934 D34 0.00543 -0.00003 -0.00009 -0.00044 -0.00053 0.00491 D35 -0.01611 0.00006 0.00030 0.00110 0.00141 -0.01470 D36 -3.13809 0.00004 -0.00005 0.00340 0.00336 -3.13472 D37 3.12485 0.00006 0.00033 -0.00095 -0.00062 3.12424 D38 0.00287 0.00003 -0.00002 0.00135 0.00134 0.00421 D39 2.88303 -0.00019 0.00217 -0.03333 -0.03116 2.85187 D40 -1.32316 -0.00004 0.00231 -0.03503 -0.03271 -1.35588 D41 0.78398 -0.00027 0.00227 -0.03530 -0.03302 0.75096 D42 -0.24304 -0.00022 0.00182 -0.04011 -0.03830 -0.28134 D43 1.83395 -0.00007 0.00197 -0.04181 -0.03985 1.79410 D44 -2.34209 -0.00030 0.00193 -0.04208 -0.04016 -2.38225 Item Value Threshold Converged? Maximum Force 0.005926 0.000450 NO RMS Force 0.001533 0.000300 NO Maximum Displacement 0.205809 0.001800 NO RMS Displacement 0.065097 0.001200 NO Predicted change in Energy=-1.303334D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.016668 0.407476 0.002066 2 6 0 0.015438 0.029996 1.465918 3 6 0 1.332730 -0.003508 2.142076 4 6 0 1.454219 0.388531 3.482664 5 6 0 2.682527 0.327125 4.117171 6 6 0 3.826023 -0.106285 3.459814 7 6 0 3.713094 -0.475003 2.123765 8 6 0 2.488597 -0.417365 1.469640 9 1 0 2.433362 -0.717540 0.431006 10 1 0 4.592376 -0.813669 1.588610 11 1 0 4.776954 -0.147413 3.972630 12 35 0 2.814669 0.893328 5.949445 13 1 0 0.591630 0.768586 4.013805 14 6 0 -1.099865 -0.251154 2.161036 15 6 0 -2.528207 -0.221877 1.670111 16 1 0 -3.184260 -0.769882 2.354727 17 1 0 -2.913322 0.808730 1.612066 18 1 0 -2.646648 -0.669383 0.674406 19 1 0 -0.976056 -0.543177 3.200013 20 1 0 -0.988350 0.462906 -0.407663 21 1 0 0.497576 1.378208 -0.143904 22 1 0 0.571450 -0.316429 -0.604711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511739 0.000000 3 C 2.545696 1.481071 0.000000 4 C 3.765830 2.503179 1.402009 0.000000 5 C 4.903810 3.772372 2.415010 1.383875 0.000000 6 C 5.170218 4.302877 2.821969 2.422977 1.388361 7 C 4.352464 3.789518 2.426681 2.773953 2.383096 8 C 2.990747 2.513297 1.399813 2.402430 2.757045 9 H 2.700011 2.734267 2.156153 3.390388 3.839430 10 H 4.994539 4.655662 3.404113 3.857558 3.367871 11 H 6.223633 5.383969 3.903117 3.401157 2.152372 12 Br 6.590613 5.355656 4.182884 2.861931 1.922309 13 H 4.068788 2.714635 2.156091 1.081949 2.139491 14 C 2.518252 1.343925 2.445241 2.946056 4.297366 15 C 3.107226 2.564228 3.895801 4.417880 5.782841 16 H 4.143323 3.415823 4.586474 4.912194 6.223248 17 H 3.367187 3.034043 4.355410 4.769814 6.149880 18 H 2.950410 2.863970 4.293354 5.081595 6.422287 19 H 3.480820 2.078141 2.596336 2.618055 3.870896 20 H 1.086744 2.169172 3.479386 4.594162 5.828199 21 H 1.093115 2.154451 2.798629 3.878998 4.902606 22 H 1.095445 2.171788 2.867456 4.240623 5.212195 6 7 8 9 10 6 C 0.000000 7 C 1.390587 0.000000 8 C 2.417906 1.389458 0.000000 9 H 3.389220 2.135877 1.082551 0.000000 10 H 2.142217 1.083615 2.144084 2.451659 0.000000 11 H 1.081176 2.158105 3.402119 4.284924 2.482240 12 Br 2.867111 4.161169 4.678984 5.761377 5.009088 13 H 3.396116 3.855166 3.387882 4.293833 4.938732 14 C 5.096291 4.818306 3.658239 3.961592 5.748539 15 C 6.602472 6.262884 5.024612 5.137921 7.145598 16 H 7.127808 6.907517 5.752299 5.938107 7.814404 17 H 7.047708 6.768988 5.541148 5.684315 7.679078 18 H 7.069020 6.525699 5.202562 5.086066 7.297949 19 H 4.828906 4.811557 3.874769 4.395672 5.803208 20 H 6.201576 5.421382 4.048248 3.715499 6.062942 21 H 5.125335 4.349284 3.129180 2.910317 4.957148 22 H 5.211215 4.164091 2.826406 2.168021 4.607142 11 12 13 14 15 11 H 0.000000 12 Br 2.973466 0.000000 13 H 4.284587 2.950282 0.000000 14 C 6.150580 5.566458 2.708095 0.000000 15 C 7.659799 6.935611 4.025829 1.510638 0.000000 16 H 8.147761 7.188561 4.401905 2.156687 1.095177 17 H 8.101038 7.185395 4.249077 2.171025 1.101741 18 H 8.140062 7.752038 4.868859 2.185755 1.098053 19 H 5.818135 4.898216 2.200141 1.086314 2.202954 20 H 7.266237 7.420313 4.705227 2.668433 2.675300 21 H 6.130779 6.537043 4.203217 3.243360 3.873795 22 H 6.218270 7.032247 4.744297 3.232168 3.845988 16 17 18 19 20 16 H 0.000000 17 H 1.765494 0.000000 18 H 1.767089 1.770632 0.000000 19 H 2.375304 2.846441 3.030758 0.000000 20 H 3.737992 2.811479 2.280987 3.745354 0.000000 21 H 4.940988 3.878397 3.840365 4.128570 1.765028 22 H 4.803045 4.280621 3.480929 4.113649 1.754756 21 22 21 H 0.000000 22 H 1.757724 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.557796 0.844487 0.779131 2 6 0 -2.507699 0.001379 0.092240 3 6 0 -1.152889 0.589896 -0.015962 4 6 0 -0.014616 -0.222908 0.080549 5 6 0 1.247718 0.328832 -0.050615 6 6 0 1.434752 1.687351 -0.267385 7 6 0 0.308500 2.499613 -0.341694 8 6 0 -0.966622 1.963664 -0.209719 9 1 0 -1.822922 2.622361 -0.278902 10 1 0 0.429284 3.563685 -0.507171 11 1 0 2.429109 2.099897 -0.367388 12 35 0 2.785586 -0.813423 0.109047 13 1 0 -0.122172 -1.279294 0.288141 14 6 0 -2.742475 -1.229313 -0.393982 15 6 0 -4.030282 -2.016874 -0.336316 16 1 0 -4.011572 -2.842820 -1.055256 17 1 0 -4.186590 -2.461308 0.659616 18 1 0 -4.914578 -1.406245 -0.561864 19 1 0 -1.919817 -1.728388 -0.898201 20 1 0 -4.507684 0.324016 0.867659 21 1 0 -3.228784 1.125112 1.783074 22 1 0 -3.751318 1.776021 0.236183 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4098914 0.3815598 0.3082139 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 791.2100881754 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.13D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.003212 -0.000333 0.000092 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) = -2961.93111533 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0016 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 -0.000616374 -0.001837545 0.000829885 2 6 -0.005504377 0.000650361 -0.000596538 3 6 0.001699735 -0.000737752 0.000899524 4 6 0.000642340 0.000892518 0.000893812 5 6 0.000928274 0.000273202 -0.000053732 6 6 -0.000629973 -0.000121593 0.000058086 7 6 0.000076475 -0.000092592 0.000026637 8 6 0.001020241 -0.000417588 0.000204342 9 1 0.000078558 0.000070478 0.000556825 10 1 0.000140898 0.000066193 0.000165170 11 1 0.000117386 0.000185102 -0.000104545 12 35 -0.000032510 -0.000259950 0.000046320 13 1 0.000881681 -0.000411010 -0.000248743 14 6 -0.000923364 -0.000560385 -0.002725216 15 6 0.000114829 0.000692329 -0.002116395 16 1 0.002076687 0.001189859 -0.001619496 17 1 0.001287486 -0.003513977 0.000193710 18 1 0.000901593 0.001882919 0.003106169 19 1 -0.000454643 0.000740076 -0.000593740 20 1 -0.001661790 0.000425394 0.000213927 21 1 0.000270549 0.000286207 -0.000175801 22 1 -0.000413701 0.000597755 0.001039800 ------------------------------------------------------------------- Cartesian Forces: Max 0.005504377 RMS 0.001241740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005920319 RMS 0.001424200 Search for a local minimum. Step number 7 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.79D-04 DEPred=-1.30D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 8.4853D-01 5.9860D-01 Trust test= 1.37D+00 RLast= 2.00D-01 DXMaxT set to 5.99D-01 ITU= 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.00655 0.00854 0.01441 0.01571 Eigenvalues --- 0.01744 0.01873 0.02123 0.02140 0.02207 Eigenvalues --- 0.02229 0.02241 0.02258 0.02282 0.02740 Eigenvalues --- 0.06860 0.06944 0.07093 0.07143 0.13582 Eigenvalues --- 0.15519 0.15889 0.15982 0.15996 0.15999 Eigenvalues --- 0.16000 0.16000 0.16016 0.16095 0.16156 Eigenvalues --- 0.17167 0.21828 0.22033 0.22904 0.23524 Eigenvalues --- 0.23937 0.24994 0.25012 0.29677 0.30759 Eigenvalues --- 0.31586 0.31892 0.32163 0.33378 0.34363 Eigenvalues --- 0.34471 0.35034 0.35466 0.35540 0.35851 Eigenvalues --- 0.35907 0.36413 0.41183 0.42625 0.45699 Eigenvalues --- 0.46619 0.47318 0.48169 0.54780 1.31398 RFO step: Lambda=-4.02005921D-04 EMin= 1.49775560D-03 Quartic linear search produced a step of 0.50105. Iteration 1 RMS(Cart)= 0.02286889 RMS(Int)= 0.00031163 Iteration 2 RMS(Cart)= 0.00038023 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85677 -0.00198 -0.00032 -0.00408 -0.00440 2.85237 R2 2.05365 0.00148 0.00056 0.00256 0.00312 2.05677 R3 2.06569 0.00040 0.00010 0.00092 0.00101 2.06670 R4 2.07009 -0.00118 -0.00053 -0.00194 -0.00247 2.06762 R5 2.79882 0.00551 -0.00067 0.00950 0.00883 2.80765 R6 2.53965 -0.00452 -0.00125 -0.00532 -0.00658 2.53307 R7 2.64941 0.00143 -0.00094 0.00092 -0.00002 2.64939 R8 2.64526 0.00111 -0.00012 0.00053 0.00040 2.64566 R9 2.61514 0.00048 0.00101 0.00178 0.00280 2.61794 R10 2.04459 -0.00097 0.00044 -0.00145 -0.00101 2.04358 R11 2.62362 -0.00079 -0.00045 -0.00155 -0.00199 2.62163 R12 3.63264 -0.00003 -0.00019 -0.00024 -0.00043 3.63221 R13 2.62783 -0.00055 0.00079 0.00014 0.00093 2.62876 R14 2.04313 0.00005 0.00003 0.00012 0.00015 2.04328 R15 2.62570 0.00011 -0.00037 -0.00038 -0.00077 2.62493 R16 2.04774 0.00001 0.00002 0.00003 0.00004 2.04778 R17 2.04573 -0.00056 0.00032 0.00015 0.00048 2.04620 R18 2.85469 -0.00400 -0.00119 -0.00856 -0.00975 2.84494 R19 2.05284 -0.00082 0.00083 -0.00068 0.00015 2.05298 R20 2.06958 -0.00285 -0.00110 -0.00593 -0.00703 2.06256 R21 2.08199 -0.00375 -0.00142 -0.00881 -0.01023 2.07175 R22 2.07502 -0.00368 -0.00170 -0.00889 -0.01059 2.06443 A1 1.95742 -0.00093 0.00045 -0.00150 -0.00105 1.95637 A2 1.92987 0.00037 -0.00040 0.00149 0.00109 1.93096 A3 1.95171 -0.00044 -0.00031 -0.00349 -0.00380 1.94791 A4 1.88727 0.00016 0.00051 -0.00308 -0.00257 1.88470 A5 1.86840 0.00082 0.00063 0.00922 0.00985 1.87824 A6 1.86510 0.00009 -0.00088 -0.00252 -0.00341 1.86169 A7 2.03420 0.00194 0.00141 -0.00010 0.00129 2.03549 A8 2.15767 -0.00592 0.00427 -0.00642 -0.00217 2.15549 A9 2.09122 0.00398 -0.00571 0.00670 0.00097 2.09219 A10 2.10282 0.00188 -0.00523 0.00260 -0.00264 2.10018 A11 2.11976 -0.00015 0.00326 -0.00196 0.00129 2.12105 A12 2.06060 -0.00173 0.00201 -0.00063 0.00136 2.06196 A13 2.09777 0.00060 -0.00088 0.00010 -0.00082 2.09695 A14 2.09271 -0.00005 -0.00276 -0.00124 -0.00406 2.08865 A15 2.09224 -0.00054 0.00370 0.00163 0.00527 2.09752 A16 2.12681 0.00016 -0.00060 -0.00044 -0.00106 2.12575 A17 2.07712 -0.00004 0.00030 0.00043 0.00068 2.07781 A18 2.07903 -0.00012 0.00035 0.00027 0.00058 2.07960 A19 2.06099 0.00003 0.00089 0.00099 0.00188 2.06287 A20 2.10797 0.00006 -0.00035 0.00003 -0.00033 2.10764 A21 2.11420 -0.00009 -0.00052 -0.00099 -0.00152 2.11268 A22 2.10933 0.00015 -0.00016 -0.00044 -0.00061 2.10872 A23 2.08457 -0.00030 -0.00019 -0.00086 -0.00104 2.08352 A24 2.08928 0.00015 0.00034 0.00130 0.00165 2.09093 A25 2.11042 0.00079 -0.00117 0.00077 -0.00043 2.10999 A26 2.09525 -0.00033 -0.00026 -0.00224 -0.00248 2.09276 A27 2.07732 -0.00046 0.00141 0.00153 0.00295 2.08028 A28 2.23006 -0.00382 0.00006 -0.00979 -0.00976 2.22030 A29 2.04468 0.00224 -0.00283 0.00454 0.00169 2.04637 A30 2.00842 0.00158 0.00281 0.00531 0.00809 2.01651 A31 1.93217 -0.00045 -0.00037 -0.00219 -0.00256 1.92961 A32 1.94525 0.00021 -0.00096 0.00048 -0.00048 1.94477 A33 1.97010 -0.00057 0.00025 -0.00390 -0.00365 1.96645 A34 1.86671 0.00027 0.00007 0.00126 0.00133 1.86803 A35 1.87372 0.00056 0.00080 0.00365 0.00445 1.87816 A36 1.87104 0.00004 0.00028 0.00116 0.00143 1.87247 D1 -3.08680 0.00006 0.00081 -0.02320 -0.02239 -3.10919 D2 0.03995 0.00047 -0.00211 -0.00878 -0.01091 0.02905 D3 -0.97882 -0.00011 0.00148 -0.02711 -0.02562 -1.00444 D4 2.14793 0.00030 -0.00144 -0.01269 -0.01414 2.13379 D5 1.09728 -0.00003 -0.00009 -0.03156 -0.03164 1.06563 D6 -2.05916 0.00038 -0.00301 -0.01714 -0.02017 -2.07932 D7 2.52572 -0.00030 -0.04262 0.04218 -0.00044 2.52528 D8 -0.61051 -0.00017 -0.04764 0.03865 -0.00896 -0.61947 D9 -0.60163 -0.00060 -0.03987 0.02845 -0.01145 -0.61308 D10 2.54532 -0.00047 -0.04489 0.02493 -0.01997 2.52536 D11 -0.02690 0.00016 0.00313 0.01350 0.01664 -0.01026 D12 3.10616 0.00006 0.00681 0.02218 0.02898 3.13513 D13 3.09939 0.00056 0.00015 0.02831 0.02848 3.12787 D14 -0.05074 0.00046 0.00384 0.03699 0.04081 -0.00992 D15 3.11688 0.00013 -0.00227 0.00828 0.00605 3.12293 D16 -0.05728 0.00021 0.00007 0.02605 0.02609 -0.03119 D17 -0.02990 0.00001 0.00259 0.01169 0.01429 -0.01561 D18 3.07913 0.00009 0.00493 0.02945 0.03432 3.11345 D19 -3.11449 -0.00014 0.00232 -0.00866 -0.00633 -3.12081 D20 0.00532 -0.00012 0.00135 -0.00525 -0.00389 0.00143 D21 0.03235 -0.00003 -0.00252 -0.01212 -0.01465 0.01769 D22 -3.13103 -0.00001 -0.00349 -0.00871 -0.01221 3.13994 D23 0.00999 0.00004 -0.00089 -0.00348 -0.00435 0.00565 D24 3.12866 0.00023 0.00150 0.01002 0.01155 3.14021 D25 -3.09904 -0.00005 -0.00308 -0.02119 -0.02431 -3.12335 D26 0.01963 0.00014 -0.00069 -0.00768 -0.00842 0.01121 D27 0.00829 -0.00002 -0.00101 -0.00455 -0.00558 0.00271 D28 -3.14149 -0.00007 0.00136 0.00031 0.00167 -3.13982 D29 -3.11036 -0.00021 -0.00341 -0.01807 -0.02149 -3.13185 D30 0.02305 -0.00026 -0.00103 -0.01321 -0.01424 0.00880 D31 -0.00596 -0.00001 0.00110 0.00415 0.00525 -0.00071 D32 3.13828 -0.00004 0.00212 0.00448 0.00660 -3.13830 D33 -3.13934 0.00005 -0.00128 -0.00074 -0.00202 -3.14136 D34 0.00491 0.00001 -0.00026 -0.00040 -0.00067 0.00424 D35 -0.01470 0.00001 0.00071 0.00427 0.00498 -0.00971 D36 -3.13472 -0.00002 0.00169 0.00094 0.00263 -3.13210 D37 3.12424 0.00004 -0.00031 0.00393 0.00362 3.12786 D38 0.00421 0.00002 0.00067 0.00060 0.00127 0.00548 D39 2.85187 -0.00033 -0.01561 -0.03241 -0.04802 2.80385 D40 -1.35588 -0.00014 -0.01639 -0.03196 -0.04834 -1.40422 D41 0.75096 -0.00034 -0.01655 -0.03288 -0.04941 0.70155 D42 -0.28134 -0.00023 -0.01919 -0.04094 -0.06014 -0.34148 D43 1.79410 -0.00005 -0.01997 -0.04049 -0.06047 1.73363 D44 -2.38225 -0.00025 -0.02012 -0.04140 -0.06154 -2.44378 Item Value Threshold Converged? Maximum Force 0.005920 0.000450 NO RMS Force 0.001424 0.000300 NO Maximum Displacement 0.083251 0.001800 NO RMS Displacement 0.022890 0.001200 NO Predicted change in Energy=-2.309147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006458 0.415500 0.008230 2 6 0 0.009629 0.043954 1.471192 3 6 0 1.333235 0.002788 2.144845 4 6 0 1.458983 0.399850 3.483551 5 6 0 2.690799 0.338991 4.114532 6 6 0 3.828664 -0.103144 3.455437 7 6 0 3.709130 -0.488353 2.124112 8 6 0 2.482757 -0.431947 1.474270 9 1 0 2.418056 -0.746611 0.440218 10 1 0 4.585098 -0.839754 1.591696 11 1 0 4.781500 -0.145363 3.964789 12 35 0 2.827706 0.893338 5.949840 13 1 0 0.592177 0.764726 4.017377 14 6 0 -1.101898 -0.237825 2.165382 15 6 0 -2.519068 -0.230273 1.657412 16 1 0 -3.165493 -0.812796 2.316264 17 1 0 -2.927207 0.786707 1.624209 18 1 0 -2.608296 -0.648813 0.652272 19 1 0 -0.981249 -0.499123 3.212959 20 1 0 -1.000917 0.454645 -0.401978 21 1 0 0.470450 1.394410 -0.141829 22 1 0 0.580091 -0.298707 -0.590090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509409 0.000000 3 C 2.548685 1.485744 0.000000 4 C 3.766686 2.505369 1.401999 0.000000 5 C 4.906451 3.776634 2.415715 1.385357 0.000000 6 C 5.173150 4.306262 2.820645 2.422639 1.387309 7 C 4.359322 3.794202 2.426217 2.774912 2.383960 8 C 2.999916 2.518502 1.400024 2.403582 2.758370 9 H 2.711627 2.736498 2.155038 3.390584 3.841029 10 H 5.004695 4.661586 3.404478 3.858540 3.367865 11 H 6.226552 5.387450 3.901881 3.401172 2.151291 12 Br 6.594732 5.359225 4.183839 2.863480 1.922082 13 H 4.066729 2.709600 2.153158 1.081414 2.143573 14 C 2.511691 1.340444 2.447077 2.949967 4.303075 15 C 3.084657 2.550331 3.890006 4.422299 5.788283 16 H 4.110596 3.395521 4.575271 4.921264 6.233501 17 H 3.369803 3.033167 4.363136 4.779693 6.161505 18 H 2.895598 2.829150 4.264742 5.065431 6.406513 19 H 3.475973 2.076180 2.598002 2.614594 3.872881 20 H 1.088397 2.167634 3.484071 4.599070 5.834468 21 H 1.093651 2.153584 2.812453 3.887123 4.915330 22 H 1.094135 2.166040 2.852718 4.225515 5.195692 6 7 8 9 10 6 C 0.000000 7 C 1.391078 0.000000 8 C 2.417560 1.389053 0.000000 9 H 3.390488 2.137538 1.082803 0.000000 10 H 2.142036 1.083637 2.144746 2.455738 0.000000 11 H 1.081258 2.157709 3.401328 4.286020 2.480388 12 Br 2.866520 4.161991 4.680394 5.763087 5.008538 13 H 3.397620 3.856171 3.387286 4.291157 4.939808 14 C 5.098315 4.817723 3.655827 3.952863 5.747465 15 C 6.598694 6.250989 5.009238 5.111101 7.130565 16 H 7.121766 6.884956 5.723349 5.890665 7.784432 17 H 7.055992 6.776183 5.547550 5.685484 7.686427 18 H 7.042013 6.488600 5.161544 5.031773 7.256989 19 H 4.832273 4.815118 3.876453 4.393701 5.807646 20 H 6.206097 5.427239 4.054916 3.720442 6.070731 21 H 5.143986 4.378166 3.161761 2.952273 4.992687 22 H 5.192086 4.146535 2.810601 2.154128 4.592712 11 12 13 14 15 11 H 0.000000 12 Br 2.972648 0.000000 13 H 4.287360 2.957794 0.000000 14 C 6.153112 5.571663 2.702754 0.000000 15 C 7.656990 6.948052 4.029802 1.505478 0.000000 16 H 8.143574 7.213335 4.416157 2.147506 1.091459 17 H 8.109947 7.200102 4.256031 2.162010 1.096325 18 H 8.113897 7.745487 4.854385 2.174316 1.092449 19 H 5.822343 4.892607 2.172573 1.086392 2.203836 20 H 7.270833 7.429428 4.707951 2.661025 2.648582 21 H 6.149826 6.551042 4.208362 3.234145 3.848907 22 H 6.198571 7.017366 4.728614 3.228842 3.828934 16 17 18 19 20 16 H 0.000000 17 H 1.759014 0.000000 18 H 1.762449 1.762692 0.000000 19 H 2.381884 2.822098 3.037565 0.000000 20 H 3.698734 2.815367 2.216468 3.738694 0.000000 21 H 4.912643 3.877147 3.779423 4.116734 1.765151 22 H 4.768708 4.287468 3.439745 4.115960 1.761395 21 22 21 H 0.000000 22 H 1.754880 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.560512 0.832229 0.785588 2 6 0 -2.508757 -0.007596 0.102345 3 6 0 -1.151748 0.586776 -0.010280 4 6 0 -0.012852 -0.224765 0.089310 5 6 0 1.250122 0.330044 -0.038351 6 6 0 1.433370 1.687363 -0.259103 7 6 0 0.305597 2.496838 -0.348418 8 6 0 -0.968603 1.958737 -0.220636 9 1 0 -1.828378 2.611721 -0.303466 10 1 0 0.426427 3.559373 -0.523602 11 1 0 2.426922 2.102372 -0.357799 12 35 0 2.789848 -0.811374 0.105889 13 1 0 -0.124921 -1.283707 0.277831 14 6 0 -2.743853 -1.232738 -0.388113 15 6 0 -4.041417 -1.995192 -0.349985 16 1 0 -4.041632 -2.789070 -1.099011 17 1 0 -4.196668 -2.473055 0.624424 18 1 0 -4.909020 -1.359628 -0.541732 19 1 0 -1.913496 -1.744992 -0.865974 20 1 0 -4.515312 0.314588 0.856383 21 1 0 -3.244133 1.097204 1.798389 22 1 0 -3.732559 1.773119 0.254309 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180691 0.3804607 0.3079768 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 791.3242714895 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.10D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 -0.001040 -0.000044 0.000016 Ang= -0.12 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) = -2961.93133114 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.000720321 -0.001167664 0.000124116 2 6 -0.000595557 -0.000110273 -0.000354677 3 6 -0.000052232 -0.000063837 0.000921232 4 6 0.001596469 -0.000094679 0.000462131 5 6 -0.000939187 -0.000223800 -0.000082619 6 6 0.000158048 -0.000407883 -0.000333371 7 6 0.000151856 -0.000013290 0.000409420 8 6 0.000253280 0.000406774 -0.000281134 9 1 0.000450996 0.000215695 0.000641777 10 1 0.000042474 0.000047280 0.000085269 11 1 0.000087756 0.000231773 -0.000104909 12 35 -0.000018635 0.000055666 -0.000044262 13 1 0.001220306 0.000761984 0.000161283 14 6 -0.000784161 0.000174830 -0.000980697 15 6 0.000658078 0.000264962 -0.000076754 16 1 0.000175328 -0.000018109 -0.000342890 17 1 -0.000194827 -0.000350270 0.000129563 18 1 0.000138104 0.000399974 0.000367107 19 1 -0.000903387 -0.000476138 -0.000937015 20 1 -0.000160692 0.000008339 0.000120250 21 1 0.000184497 0.000182173 0.000190181 22 1 -0.000748192 0.000176494 -0.000073997 ------------------------------------------------------------------- Cartesian Forces: Max 0.001596469 RMS 0.000492705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004258109 RMS 0.000845139 Search for a local minimum. Step number 8 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 DE= -2.16D-04 DEPred=-2.31D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.0067D+00 5.2263D-01 Trust test= 9.35D-01 RLast= 1.74D-01 DXMaxT set to 5.99D-01 ITU= 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.00620 0.00915 0.01453 0.01590 Eigenvalues --- 0.01776 0.02084 0.02129 0.02190 0.02208 Eigenvalues --- 0.02232 0.02242 0.02260 0.02325 0.03139 Eigenvalues --- 0.06863 0.06963 0.07126 0.07203 0.13581 Eigenvalues --- 0.15861 0.15948 0.15989 0.15999 0.16000 Eigenvalues --- 0.16000 0.16013 0.16079 0.16102 0.16617 Eigenvalues --- 0.17167 0.21968 0.22056 0.23475 0.23742 Eigenvalues --- 0.24843 0.25002 0.25163 0.30162 0.30876 Eigenvalues --- 0.31605 0.31935 0.32163 0.33779 0.34431 Eigenvalues --- 0.34592 0.35230 0.35540 0.35850 0.35905 Eigenvalues --- 0.35947 0.38533 0.41117 0.42643 0.45691 Eigenvalues --- 0.46629 0.47281 0.48311 0.58377 1.04982 RFO step: Lambda=-3.03584525D-04 EMin= 9.91135776D-04 Quartic linear search produced a step of -0.04119. Iteration 1 RMS(Cart)= 0.11508269 RMS(Int)= 0.00493188 Iteration 2 RMS(Cart)= 0.00621603 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00002642 RMS(Int)= 0.00000400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85237 -0.00054 0.00018 -0.00161 -0.00143 2.85094 R2 2.05677 0.00010 -0.00013 0.00089 0.00076 2.05753 R3 2.06670 0.00021 -0.00004 0.00049 0.00045 2.06715 R4 2.06762 -0.00047 0.00010 -0.00119 -0.00109 2.06653 R5 2.80765 0.00344 -0.00036 0.00443 0.00407 2.81172 R6 2.53307 -0.00020 0.00027 -0.00169 -0.00142 2.53165 R7 2.64939 0.00119 0.00000 -0.00165 -0.00164 2.64775 R8 2.64566 0.00078 -0.00002 -0.00034 -0.00036 2.64530 R9 2.61794 -0.00070 -0.00012 0.00242 0.00230 2.62025 R10 2.04358 -0.00064 0.00004 0.00017 0.00021 2.04379 R11 2.62163 -0.00019 0.00008 -0.00195 -0.00187 2.61976 R12 3.63221 -0.00003 0.00002 -0.00091 -0.00089 3.63131 R13 2.62876 -0.00086 -0.00004 0.00170 0.00166 2.63042 R14 2.04328 0.00002 -0.00001 0.00015 0.00014 2.04343 R15 2.62493 0.00021 0.00003 -0.00127 -0.00124 2.62369 R16 2.04778 -0.00002 -0.00000 -0.00002 -0.00002 2.04776 R17 2.04620 -0.00070 -0.00002 0.00058 0.00056 2.04676 R18 2.84494 -0.00076 0.00040 -0.00276 -0.00236 2.84258 R19 2.05298 -0.00089 -0.00001 0.00082 0.00081 2.05380 R20 2.06256 -0.00030 0.00029 -0.00040 -0.00011 2.06244 R21 2.07175 -0.00026 0.00042 -0.00100 -0.00058 2.07118 R22 2.06443 -0.00050 0.00044 -0.00262 -0.00219 2.06224 A1 1.95637 -0.00036 0.00004 0.00205 0.00209 1.95846 A2 1.93096 -0.00030 -0.00004 -0.00433 -0.00438 1.92658 A3 1.94791 0.00058 0.00016 0.00217 0.00232 1.95022 A4 1.88470 0.00021 0.00011 0.00020 0.00031 1.88501 A5 1.87824 -0.00024 -0.00041 0.00244 0.00202 1.88027 A6 1.86169 0.00013 0.00014 -0.00264 -0.00250 1.85919 A7 2.03549 0.00074 -0.00005 -0.00145 -0.00151 2.03399 A8 2.15549 -0.00426 0.00009 0.00887 0.00896 2.16446 A9 2.09219 0.00352 -0.00004 -0.00743 -0.00747 2.08472 A10 2.10018 0.00253 0.00011 -0.00696 -0.00685 2.09332 A11 2.12105 -0.00076 -0.00005 0.00358 0.00352 2.12457 A12 2.06196 -0.00178 -0.00006 0.00339 0.00333 2.06529 A13 2.09695 0.00077 0.00003 -0.00149 -0.00145 2.09550 A14 2.08865 0.00055 0.00017 -0.00526 -0.00509 2.08356 A15 2.09752 -0.00133 -0.00022 0.00675 0.00654 2.10405 A16 2.12575 0.00034 0.00004 -0.00157 -0.00153 2.12423 A17 2.07781 -0.00022 -0.00003 0.00035 0.00033 2.07813 A18 2.07960 -0.00012 -0.00002 0.00121 0.00118 2.08079 A19 2.06287 -0.00029 -0.00008 0.00215 0.00207 2.06494 A20 2.10764 0.00019 0.00001 -0.00042 -0.00041 2.10723 A21 2.11268 0.00010 0.00006 -0.00173 -0.00167 2.11101 A22 2.10872 0.00017 0.00003 -0.00051 -0.00049 2.10824 A23 2.08352 -0.00019 0.00004 -0.00115 -0.00111 2.08242 A24 2.09093 0.00002 -0.00007 0.00166 0.00159 2.09253 A25 2.10999 0.00078 0.00002 -0.00203 -0.00202 2.10797 A26 2.09276 0.00002 0.00010 -0.00139 -0.00130 2.09147 A27 2.08028 -0.00080 -0.00012 0.00334 0.00322 2.08349 A28 2.22030 -0.00119 0.00040 0.00010 0.00050 2.22079 A29 2.04637 0.00149 -0.00007 -0.00448 -0.00455 2.04182 A30 2.01651 -0.00030 -0.00033 0.00438 0.00405 2.02057 A31 1.92961 0.00005 0.00011 -0.00035 -0.00025 1.92936 A32 1.94477 0.00038 0.00002 -0.00103 -0.00101 1.94376 A33 1.96645 -0.00019 0.00015 -0.00067 -0.00052 1.96593 A34 1.86803 -0.00015 -0.00005 -0.00114 -0.00120 1.86683 A35 1.87816 -0.00000 -0.00018 0.00174 0.00155 1.87972 A36 1.87247 -0.00010 -0.00006 0.00156 0.00150 1.87397 D1 -3.10919 0.00015 0.00092 -0.00794 -0.00701 -3.11620 D2 0.02905 0.00029 0.00045 -0.01066 -0.01021 0.01884 D3 -1.00444 -0.00004 0.00106 -0.00930 -0.00824 -1.01268 D4 2.13379 0.00010 0.00058 -0.01202 -0.01144 2.12235 D5 1.06563 0.00030 0.00130 -0.01406 -0.01276 1.05287 D6 -2.07932 0.00044 0.00083 -0.01677 -0.01595 -2.09528 D7 2.52528 -0.00059 0.00002 -0.15232 -0.15230 2.37299 D8 -0.61947 -0.00024 0.00037 -0.14889 -0.14852 -0.76798 D9 -0.61308 -0.00070 0.00047 -0.14975 -0.14929 -0.76237 D10 2.52536 -0.00035 0.00082 -0.14632 -0.14551 2.37985 D11 -0.01026 -0.00043 -0.00069 0.00138 0.00069 -0.00956 D12 3.13513 -0.00073 -0.00119 0.00042 -0.00077 3.13437 D13 3.12787 -0.00029 -0.00117 -0.00140 -0.00258 3.12529 D14 -0.00992 -0.00060 -0.00168 -0.00236 -0.00404 -0.01396 D15 3.12293 0.00003 -0.00025 -0.00044 -0.00070 3.12224 D16 -0.03119 -0.00029 -0.00107 -0.00003 -0.00111 -0.03230 D17 -0.01561 -0.00031 -0.00059 -0.00376 -0.00435 -0.01996 D18 3.11345 -0.00064 -0.00141 -0.00335 -0.00476 3.10869 D19 -3.12081 -0.00005 0.00026 0.00084 0.00109 -3.11973 D20 0.00143 -0.00011 0.00016 -0.00429 -0.00414 -0.00270 D21 0.01769 0.00030 0.00060 0.00418 0.00479 0.02248 D22 3.13994 0.00024 0.00050 -0.00095 -0.00043 3.13951 D23 0.00565 0.00014 0.00018 0.00215 0.00232 0.00797 D24 3.14021 -0.00009 -0.00048 0.00062 0.00014 3.14035 D25 -3.12335 0.00046 0.00100 0.00183 0.00282 -3.12053 D26 0.01121 0.00022 0.00035 0.00030 0.00065 0.01186 D27 0.00271 0.00006 0.00023 -0.00085 -0.00062 0.00209 D28 -3.13982 -0.00020 -0.00007 -0.00350 -0.00357 3.13979 D29 -3.13185 0.00030 0.00089 0.00068 0.00156 -3.13028 D30 0.00880 0.00003 0.00059 -0.00197 -0.00139 0.00742 D31 -0.00071 -0.00008 -0.00022 0.00124 0.00103 0.00032 D32 -3.13830 -0.00017 -0.00027 0.00095 0.00069 -3.13761 D33 -3.14136 0.00019 0.00008 0.00390 0.00399 -3.13737 D34 0.00424 0.00010 0.00003 0.00361 0.00364 0.00788 D35 -0.00971 -0.00012 -0.00021 -0.00296 -0.00317 -0.01288 D36 -3.13210 -0.00007 -0.00011 0.00219 0.00208 -3.13001 D37 3.12786 -0.00003 -0.00015 -0.00268 -0.00282 3.12504 D38 0.00548 0.00002 -0.00005 0.00247 0.00242 0.00790 D39 2.80385 -0.00044 0.00198 -0.09766 -0.09569 2.70817 D40 -1.40422 -0.00035 0.00199 -0.09999 -0.09800 -1.50222 D41 0.70155 -0.00034 0.00204 -0.09918 -0.09715 0.60440 D42 -0.34148 -0.00013 0.00248 -0.09674 -0.09426 -0.43574 D43 1.73363 -0.00004 0.00249 -0.09906 -0.09657 1.63706 D44 -2.44378 -0.00004 0.00253 -0.09826 -0.09572 -2.53950 Item Value Threshold Converged? Maximum Force 0.004258 0.000450 NO RMS Force 0.000845 0.000300 NO Maximum Displacement 0.365429 0.001800 NO RMS Displacement 0.116143 0.001200 NO Predicted change in Energy=-1.744184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000541 0.521427 0.031848 2 6 0 0.008335 0.053259 1.465994 3 6 0 1.334037 -0.001262 2.139328 4 6 0 1.474789 0.482874 3.446601 5 6 0 2.703689 0.412323 4.084896 6 6 0 3.819847 -0.121852 3.459813 7 6 0 3.684894 -0.592354 2.156755 8 6 0 2.463059 -0.527437 1.500592 9 1 0 2.381372 -0.910157 0.490662 10 1 0 4.546019 -1.016575 1.654019 11 1 0 4.771139 -0.167599 3.971901 12 35 0 2.864969 1.086715 5.877035 13 1 0 0.620782 0.921084 3.944942 14 6 0 -1.090777 -0.299051 2.146144 15 6 0 -2.510409 -0.291856 1.648856 16 1 0 -3.116728 -1.004348 2.210891 17 1 0 -2.973510 0.693205 1.777127 18 1 0 -2.586596 -0.552547 0.591901 19 1 0 -0.951550 -0.626052 3.173214 20 1 0 -1.006600 0.558410 -0.382835 21 1 0 0.433771 1.522464 -0.044882 22 1 0 0.600615 -0.128471 -0.610112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508653 0.000000 3 C 2.548680 1.487896 0.000000 4 C 3.720030 2.501572 1.401129 0.000000 5 C 4.873598 3.775249 2.415002 1.386575 0.000000 6 C 5.173018 4.305067 2.817353 2.421810 1.386320 7 C 4.397519 3.796189 2.424092 2.775677 2.385344 8 C 3.053956 2.522712 1.399834 2.405069 2.760377 9 H 2.816639 2.740574 2.154322 3.391166 3.843353 10 H 5.066369 4.665884 3.403413 3.859294 3.368248 11 H 6.226372 5.386339 3.898675 3.400732 2.150216 12 Br 6.534287 5.355901 4.183050 2.864303 1.921609 13 H 3.982219 2.696923 2.149348 1.081527 2.148703 14 C 2.516356 1.339692 2.443041 2.980726 4.320044 15 C 3.094444 2.548846 3.886486 4.440034 5.798014 16 H 4.097174 3.382221 4.562960 4.982051 6.276631 17 H 3.451673 3.065573 4.378177 4.755917 6.134760 18 H 2.855653 2.804408 4.250859 5.071120 6.412417 19 H 3.476967 2.073027 2.585186 2.681712 3.907704 20 H 1.088799 2.168742 3.486132 4.563724 5.809320 21 H 1.093888 2.149955 2.811226 3.788788 4.841487 22 H 1.093558 2.166573 2.848422 4.194621 5.172859 6 7 8 9 10 6 C 0.000000 7 C 1.391957 0.000000 8 C 2.417420 1.388397 0.000000 9 H 3.392122 2.139167 1.083100 0.000000 10 H 2.142136 1.083626 2.145115 2.459760 0.000000 11 H 1.081334 2.157568 3.400601 4.287354 2.478713 12 Br 2.866251 4.163176 4.681910 5.764927 5.008356 13 H 3.399571 3.857057 3.386303 4.287793 4.940682 14 C 5.086389 4.784681 3.619206 3.894855 5.703552 15 C 6.586396 6.223346 4.981252 5.064902 7.093548 16 H 7.103145 6.814303 5.644997 5.761698 7.682964 17 H 7.045953 6.791990 5.578774 5.735898 7.712446 18 H 7.032277 6.463895 5.130825 4.981851 7.226175 19 H 4.806515 4.746676 3.803543 4.287793 5.716968 20 H 6.206713 5.457462 4.094495 3.794475 6.120533 21 H 5.143168 4.459761 3.272399 3.161899 5.122848 22 H 5.189199 4.169354 2.843051 2.234688 4.634784 11 12 13 14 15 11 H 0.000000 12 Br 2.972596 0.000000 13 H 4.290854 2.965939 0.000000 14 C 6.141069 5.611401 2.766557 0.000000 15 C 7.644143 6.976578 4.067873 1.504228 0.000000 16 H 8.125254 7.320782 4.547878 2.146185 1.091398 17 H 8.095530 7.145064 4.203604 2.159960 1.096020 18 H 8.106099 7.767843 4.868443 2.171959 1.091292 19 H 5.796313 4.980967 2.336968 1.086824 2.205764 20 H 7.271388 7.379304 4.637840 2.671715 2.666864 21 H 6.148465 6.416362 4.039223 3.231526 3.850805 22 H 6.195938 6.977611 4.674450 3.238342 3.848130 16 17 18 19 20 16 H 0.000000 17 H 1.757939 0.000000 18 H 1.762468 1.762487 0.000000 19 H 2.399410 2.788875 3.056461 0.000000 20 H 3.690836 2.924439 2.163498 3.748529 0.000000 21 H 4.907069 3.951828 3.719379 4.109911 1.765865 22 H 4.748037 4.375892 3.432636 4.119509 1.762555 21 22 21 H 0.000000 22 H 1.752972 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.496029 0.760742 0.970790 2 6 0 -2.506387 -0.006725 0.129578 3 6 0 -1.150103 0.588858 -0.010462 4 6 0 -0.014320 -0.223307 0.105936 5 6 0 1.250137 0.324751 -0.046939 6 6 0 1.432877 1.674233 -0.306526 7 6 0 0.306202 2.484986 -0.410581 8 6 0 -0.967738 1.954564 -0.257697 9 1 0 -1.828880 2.604385 -0.353992 10 1 0 0.430109 3.541559 -0.616847 11 1 0 2.426407 2.085342 -0.421291 12 35 0 2.788169 -0.814975 0.120571 13 1 0 -0.134560 -1.275078 0.327341 14 6 0 -2.780216 -1.170568 -0.474791 15 6 0 -4.075577 -1.934227 -0.435216 16 1 0 -4.172168 -2.570496 -1.316681 17 1 0 -4.125135 -2.591432 0.440504 18 1 0 -4.948180 -1.279760 -0.401205 19 1 0 -1.983175 -1.622137 -1.059595 20 1 0 -4.454873 0.250472 1.046470 21 1 0 -3.107039 0.901377 1.983459 22 1 0 -3.681503 1.760067 0.567283 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4172933 0.3782004 0.3099108 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 791.1213679060 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999968 -0.007538 -0.001607 0.001900 Ang= -0.91 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) = -2961.93148625 A.U. after 13 cycles NFock= 13 Conv=0.72D-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 -0.000558912 -0.000505998 0.000007764 2 6 0.000067698 -0.001064884 -0.000154578 3 6 -0.000141285 0.000822546 0.000730894 4 6 0.001044315 -0.000658889 -0.000006105 5 6 -0.001059276 0.000142777 -0.000143827 6 6 0.000381931 -0.000387998 -0.000384133 7 6 0.000303748 0.000165283 0.000450434 8 6 -0.000299971 0.000195488 -0.000354914 9 1 0.000319478 0.000173274 0.000342464 10 1 -0.000000893 0.000036440 0.000008232 11 1 0.000027933 0.000064845 -0.000043197 12 35 -0.000019198 0.000047752 0.000027180 13 1 0.001019174 0.000371761 0.000499368 14 6 -0.000288918 0.000646254 -0.000908411 15 6 0.000708556 -0.000007068 0.000194707 16 1 -0.000044564 -0.000173794 -0.000215511 17 1 -0.000243990 -0.000141991 0.000255429 18 1 -0.000118193 0.000271218 0.000092590 19 1 -0.001012775 0.000043386 -0.000543051 20 1 0.000104600 -0.000019500 0.000090515 21 1 -0.000002330 0.000200986 0.000060997 22 1 -0.000187126 -0.000221886 -0.000006850 ------------------------------------------------------------------- Cartesian Forces: Max 0.001064884 RMS 0.000426649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002758721 RMS 0.000594692 Search for a local minimum. Step number 9 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.55D-04 DEPred=-1.74D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.0067D+00 1.1451D+00 Trust test= 8.89D-01 RLast= 3.82D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00134 0.00621 0.00916 0.01453 0.01587 Eigenvalues --- 0.01787 0.02083 0.02131 0.02195 0.02211 Eigenvalues --- 0.02232 0.02243 0.02260 0.02324 0.03159 Eigenvalues --- 0.06853 0.06957 0.07150 0.07226 0.13619 Eigenvalues --- 0.15912 0.15986 0.15994 0.15999 0.16000 Eigenvalues --- 0.16013 0.16047 0.16088 0.16155 0.16827 Eigenvalues --- 0.17169 0.21997 0.22220 0.23499 0.23758 Eigenvalues --- 0.24953 0.25043 0.25210 0.30181 0.31080 Eigenvalues --- 0.31757 0.32091 0.32179 0.33784 0.34439 Eigenvalues --- 0.34643 0.35193 0.35540 0.35851 0.35899 Eigenvalues --- 0.35991 0.40314 0.40911 0.42649 0.45742 Eigenvalues --- 0.46578 0.47319 0.48484 0.57814 0.79062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-2.03537661D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.26288 -0.26288 Iteration 1 RMS(Cart)= 0.02476122 RMS(Int)= 0.00068894 Iteration 2 RMS(Cart)= 0.00072800 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000189 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85094 -0.00031 -0.00038 -0.00145 -0.00182 2.84912 R2 2.05753 -0.00013 0.00020 0.00033 0.00053 2.05806 R3 2.06715 0.00018 0.00012 0.00102 0.00114 2.06829 R4 2.06653 0.00003 -0.00029 -0.00111 -0.00139 2.06513 R5 2.81172 0.00188 0.00107 0.00733 0.00840 2.82012 R6 2.53165 0.00008 -0.00037 -0.00200 -0.00237 2.52928 R7 2.64775 0.00065 -0.00043 0.00099 0.00056 2.64831 R8 2.64530 0.00036 -0.00009 0.00124 0.00115 2.64645 R9 2.62025 -0.00067 0.00061 -0.00060 0.00000 2.62025 R10 2.04379 -0.00042 0.00006 -0.00111 -0.00105 2.04274 R11 2.61976 0.00013 -0.00049 -0.00026 -0.00076 2.61901 R12 3.63131 0.00004 -0.00023 0.00016 -0.00008 3.63124 R13 2.63042 -0.00071 0.00044 -0.00119 -0.00075 2.62966 R14 2.04343 0.00000 0.00004 0.00006 0.00010 2.04352 R15 2.62369 0.00029 -0.00033 0.00045 0.00012 2.62381 R16 2.04776 -0.00002 -0.00001 -0.00004 -0.00004 2.04771 R17 2.04676 -0.00040 0.00015 -0.00128 -0.00114 2.04562 R18 2.84258 -0.00039 -0.00062 -0.00420 -0.00482 2.83776 R19 2.05380 -0.00066 0.00021 -0.00127 -0.00106 2.05274 R20 2.06244 0.00003 -0.00003 -0.00201 -0.00204 2.06040 R21 2.07118 0.00001 -0.00015 -0.00335 -0.00350 2.06768 R22 2.06224 -0.00015 -0.00057 -0.00395 -0.00453 2.05771 A1 1.95846 -0.00010 0.00055 -0.00126 -0.00071 1.95775 A2 1.92658 -0.00001 -0.00115 0.00170 0.00055 1.92713 A3 1.95022 -0.00008 0.00061 -0.00136 -0.00075 1.94947 A4 1.88501 0.00003 0.00008 -0.00239 -0.00231 1.88269 A5 1.88027 -0.00003 0.00053 0.00275 0.00328 1.88355 A6 1.85919 0.00020 -0.00066 0.00062 -0.00004 1.85916 A7 2.03399 -0.00030 -0.00040 0.00152 0.00112 2.03511 A8 2.16446 -0.00246 0.00236 -0.00934 -0.00698 2.15748 A9 2.08472 0.00276 -0.00196 0.00781 0.00585 2.09057 A10 2.09332 0.00249 -0.00180 0.00615 0.00435 2.09767 A11 2.12457 -0.00135 0.00093 -0.00245 -0.00152 2.12305 A12 2.06529 -0.00114 0.00088 -0.00370 -0.00283 2.06247 A13 2.09550 0.00049 -0.00038 0.00185 0.00146 2.09696 A14 2.08356 0.00082 -0.00134 0.00398 0.00264 2.08620 A15 2.10405 -0.00131 0.00172 -0.00579 -0.00407 2.09998 A16 2.12423 0.00031 -0.00040 0.00070 0.00030 2.12453 A17 2.07813 -0.00021 0.00009 -0.00053 -0.00044 2.07769 A18 2.08079 -0.00010 0.00031 -0.00015 0.00016 2.08094 A19 2.06494 -0.00030 0.00055 -0.00099 -0.00045 2.06449 A20 2.10723 0.00017 -0.00011 0.00081 0.00070 2.10793 A21 2.11101 0.00013 -0.00044 0.00018 -0.00025 2.11075 A22 2.10824 0.00008 -0.00013 0.00010 -0.00003 2.10821 A23 2.08242 -0.00005 -0.00029 -0.00046 -0.00075 2.08167 A24 2.09253 -0.00003 0.00042 0.00036 0.00078 2.09331 A25 2.10797 0.00055 -0.00053 0.00215 0.00162 2.10959 A26 2.09147 0.00000 -0.00034 0.00048 0.00013 2.09160 A27 2.08349 -0.00056 0.00085 -0.00255 -0.00170 2.08179 A28 2.22079 -0.00014 0.00013 -0.00278 -0.00265 2.21815 A29 2.04182 0.00104 -0.00120 0.00603 0.00483 2.04666 A30 2.02057 -0.00090 0.00106 -0.00325 -0.00219 2.01838 A31 1.92936 0.00006 -0.00006 -0.00122 -0.00129 1.92807 A32 1.94376 0.00017 -0.00027 0.00125 0.00099 1.94475 A33 1.96593 0.00017 -0.00014 -0.00024 -0.00037 1.96556 A34 1.86683 -0.00016 -0.00032 -0.00102 -0.00134 1.86550 A35 1.87972 -0.00015 0.00041 0.00061 0.00102 1.88074 A36 1.87397 -0.00012 0.00039 0.00060 0.00099 1.87497 D1 -3.11620 -0.00002 -0.00184 0.00345 0.00161 -3.11459 D2 0.01884 0.00006 -0.00268 0.00237 -0.00032 0.01852 D3 -1.01268 -0.00006 -0.00217 0.00073 -0.00143 -1.01412 D4 2.12235 0.00003 -0.00301 -0.00035 -0.00336 2.11900 D5 1.05287 0.00013 -0.00335 0.00176 -0.00160 1.05128 D6 -2.09528 0.00022 -0.00419 0.00067 -0.00352 -2.09879 D7 2.37299 0.00008 -0.04004 0.04716 0.00712 2.38011 D8 -0.76798 0.00022 -0.03904 0.04508 0.00603 -0.76195 D9 -0.76237 0.00002 -0.03924 0.04826 0.00902 -0.75335 D10 2.37985 0.00015 -0.03825 0.04618 0.00793 2.38778 D11 -0.00956 -0.00023 0.00018 0.00566 0.00584 -0.00372 D12 3.13437 -0.00036 -0.00020 0.00689 0.00669 3.14105 D13 3.12529 -0.00015 -0.00068 0.00452 0.00385 3.12914 D14 -0.01396 -0.00028 -0.00106 0.00575 0.00469 -0.00928 D15 3.12224 0.00004 -0.00018 0.00300 0.00281 3.12505 D16 -0.03230 -0.00013 -0.00029 0.00564 0.00535 -0.02695 D17 -0.01996 -0.00009 -0.00114 0.00501 0.00386 -0.01610 D18 3.10869 -0.00026 -0.00125 0.00765 0.00640 3.11509 D19 -3.11973 -0.00006 0.00029 -0.00400 -0.00372 -3.12345 D20 -0.00270 -0.00001 -0.00109 -0.00026 -0.00135 -0.00405 D21 0.02248 0.00007 0.00126 -0.00606 -0.00479 0.01769 D22 3.13951 0.00012 -0.00011 -0.00231 -0.00242 3.13709 D23 0.00797 0.00005 0.00061 -0.00109 -0.00048 0.00748 D24 3.14035 -0.00005 0.00004 0.00208 0.00211 -3.14072 D25 -3.12053 0.00020 0.00074 -0.00384 -0.00309 -3.12362 D26 0.01186 0.00011 0.00017 -0.00067 -0.00050 0.01135 D27 0.00209 0.00004 -0.00016 -0.00183 -0.00199 0.00010 D28 3.13979 -0.00008 -0.00094 -0.00223 -0.00316 3.13663 D29 -3.13028 0.00013 0.00041 -0.00500 -0.00459 -3.13487 D30 0.00742 0.00002 -0.00036 -0.00539 -0.00576 0.00166 D31 0.00032 -0.00006 0.00027 0.00079 0.00106 0.00139 D32 -3.13761 -0.00009 0.00018 0.00043 0.00062 -3.13700 D33 -3.13737 0.00006 0.00105 0.00119 0.00223 -3.13513 D34 0.00788 0.00003 0.00096 0.00083 0.00179 0.00967 D35 -0.01288 -0.00001 -0.00083 0.00317 0.00234 -0.01054 D36 -3.13001 -0.00006 0.00055 -0.00060 -0.00004 -3.13006 D37 3.12504 0.00002 -0.00074 0.00353 0.00279 3.12783 D38 0.00790 -0.00003 0.00064 -0.00024 0.00040 0.00831 D39 2.70817 -0.00032 -0.02515 -0.05159 -0.07675 2.63142 D40 -1.50222 -0.00038 -0.02576 -0.05286 -0.07862 -1.58084 D41 0.60440 -0.00029 -0.02554 -0.05135 -0.07689 0.52751 D42 -0.43574 -0.00019 -0.02478 -0.05279 -0.07757 -0.51331 D43 1.63706 -0.00025 -0.02539 -0.05406 -0.07945 1.55762 D44 -2.53950 -0.00016 -0.02516 -0.05255 -0.07771 -2.61722 Item Value Threshold Converged? Maximum Force 0.002759 0.000450 NO RMS Force 0.000595 0.000300 NO Maximum Displacement 0.135656 0.001800 NO RMS Displacement 0.024741 0.001200 NO Predicted change in Energy=-1.054404D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.005603 0.506757 0.033509 2 6 0 0.004440 0.050204 1.470375 3 6 0 1.334247 -0.002331 2.145606 4 6 0 1.480695 0.482420 3.452341 5 6 0 2.712144 0.415249 4.086076 6 6 0 3.827054 -0.116779 3.457829 7 6 0 3.687536 -0.590857 2.156976 8 6 0 2.462683 -0.530217 1.505913 9 1 0 2.379274 -0.915967 0.497924 10 1 0 4.547924 -1.014057 1.652169 11 1 0 4.781265 -0.157415 3.965001 12 35 0 2.876789 1.087990 5.878486 13 1 0 0.629825 0.917166 3.957826 14 6 0 -1.098793 -0.290380 2.147346 15 6 0 -2.511682 -0.283672 1.638692 16 1 0 -3.104989 -1.041513 2.150999 17 1 0 -2.998208 0.678925 1.822813 18 1 0 -2.572806 -0.480761 0.569528 19 1 0 -0.972109 -0.605271 3.179219 20 1 0 -1.012884 0.543771 -0.378933 21 1 0 0.429395 1.507427 -0.052200 22 1 0 0.594410 -0.148488 -0.602805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507689 0.000000 3 C 2.552513 1.492342 0.000000 4 C 3.728014 2.508850 1.401423 0.000000 5 C 4.880350 3.782434 2.416277 1.386578 0.000000 6 C 5.177260 4.311639 2.819417 2.421667 1.385920 7 C 4.399221 3.800997 2.425791 2.774895 2.384338 8 C 3.055442 2.526086 1.400443 2.403812 2.759235 9 H 2.815575 2.742077 2.154454 3.389913 3.841585 10 H 5.066315 4.670005 3.405113 3.858491 3.367033 11 H 6.229917 5.392988 3.900792 3.400878 2.150318 12 Br 6.542918 5.362726 4.183614 2.863909 1.921567 13 H 3.996557 2.707423 2.150773 1.080971 2.145791 14 C 2.509740 1.338435 2.450032 2.992322 4.333570 15 C 3.079257 2.543752 3.889381 4.451438 5.810898 16 H 4.060430 3.365061 4.559247 5.004434 6.301247 17 H 3.490978 3.087943 4.397552 4.770173 6.148170 18 H 2.802327 2.781303 4.240044 5.066478 6.410900 19 H 3.473648 2.074474 2.598301 2.697020 3.929067 20 H 1.089079 2.167602 3.490065 4.571692 5.816241 21 H 1.094491 2.149959 2.815755 3.799695 4.850682 22 H 1.092821 2.164629 2.849997 4.198542 5.175732 6 7 8 9 10 6 C 0.000000 7 C 1.391558 0.000000 8 C 2.417108 1.388461 0.000000 9 H 3.390546 2.137685 1.082498 0.000000 10 H 2.141301 1.083603 2.145629 2.458647 0.000000 11 H 1.081385 2.157098 3.400282 4.285509 2.477393 12 Br 2.866017 4.162388 4.680755 5.763142 5.007299 13 H 3.397251 3.855747 3.386172 4.288574 4.939350 14 C 5.100144 4.795761 3.626716 3.899859 5.714396 15 C 6.596718 6.228426 4.982241 5.061877 7.097301 16 H 7.114503 6.807461 5.628190 5.729359 7.669202 17 H 7.063329 6.813456 5.602122 5.763360 7.735594 18 H 7.030858 6.459411 5.122051 4.971682 7.222279 19 H 4.831999 4.770481 3.821437 4.303213 5.741930 20 H 6.211447 5.460052 4.097031 3.795583 6.121666 21 H 5.148051 4.460800 3.273220 3.158719 5.121039 22 H 5.190350 4.168874 2.843036 2.233018 4.632968 11 12 13 14 15 11 H 0.000000 12 Br 2.973127 0.000000 13 H 4.288266 2.960906 0.000000 14 C 6.156024 5.623750 2.779232 0.000000 15 C 7.656026 6.992348 4.085274 1.501675 0.000000 16 H 8.140345 7.362785 4.588015 2.142203 1.090317 17 H 8.112252 7.150623 4.216357 2.157000 1.094167 18 H 8.106549 7.768146 4.867403 2.167595 1.088895 19 H 5.824031 4.996718 2.343125 1.086263 2.201575 20 H 7.275547 7.387897 4.652461 2.661818 2.646105 21 H 6.152103 6.429518 4.058188 3.225751 3.836286 22 H 6.196344 6.981780 4.683612 3.232707 3.832805 16 17 18 19 20 16 H 0.000000 17 H 1.754712 0.000000 18 H 1.760316 1.759705 0.000000 19 H 2.407638 2.755734 3.064020 0.000000 20 H 3.645625 2.967737 2.093466 3.739306 0.000000 21 H 4.882934 3.993814 3.654127 4.107283 1.765094 22 H 4.697497 4.413064 3.393527 4.119022 1.764295 21 22 21 H 0.000000 22 H 1.752841 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.501904 0.762676 0.958808 2 6 0 -2.509732 -0.008744 0.125962 3 6 0 -1.147840 0.585658 -0.011948 4 6 0 -0.010297 -0.224708 0.103332 5 6 0 1.254104 0.324879 -0.044457 6 6 0 1.436786 1.674999 -0.298579 7 6 0 0.309849 2.484427 -0.404738 8 6 0 -0.964051 1.952021 -0.257943 9 1 0 -1.824039 2.602102 -0.356009 10 1 0 0.434060 3.541630 -0.607442 11 1 0 2.430248 2.088229 -0.406599 12 35 0 2.791923 -0.815727 0.118481 13 1 0 -0.125902 -1.277901 0.317620 14 6 0 -2.789549 -1.174665 -0.468797 15 6 0 -4.090554 -1.923436 -0.426876 16 1 0 -4.224430 -2.506583 -1.338363 17 1 0 -4.118858 -2.629062 0.408882 18 1 0 -4.950593 -1.263304 -0.325615 19 1 0 -1.996539 -1.641994 -1.045606 20 1 0 -4.460942 0.252001 1.033315 21 1 0 -3.118280 0.906570 1.973716 22 1 0 -3.682909 1.760128 0.550662 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4223301 0.3769724 0.3090336 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8606893560 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.13D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000402 -0.000112 0.000465 Ang= -0.07 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) = -2961.93162477 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.000100528 0.000371995 -0.000333810 2 6 0.002413290 -0.000535463 0.000557068 3 6 -0.001265647 0.000478020 0.000082777 4 6 0.000598722 -0.000791778 -0.000251233 5 6 -0.001221234 0.000034266 -0.000090193 6 6 0.000677701 -0.000291175 -0.000310064 7 6 0.000175056 0.000158847 0.000376284 8 6 -0.000617265 0.000493915 -0.000326549 9 1 0.000198582 0.000071174 -0.000065221 10 1 -0.000077441 -0.000007839 -0.000099786 11 1 -0.000043530 -0.000009864 0.000024763 12 35 0.000007474 0.000121263 0.000019465 13 1 0.000469222 0.000609647 0.000371309 14 6 -0.000233454 0.000655299 0.000013330 15 6 0.000679505 -0.000578321 0.000704342 16 1 -0.000676463 -0.000814864 0.000216684 17 1 -0.000685972 0.000978990 0.000585758 18 1 -0.000486358 -0.000055407 -0.000958057 19 1 -0.000624621 -0.000199774 -0.000110641 20 1 0.000730274 -0.000148367 -0.000031342 21 1 -0.000009109 -0.000129219 0.000143574 22 1 -0.000109259 -0.000411348 -0.000518456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002413290 RMS 0.000561509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001902914 RMS 0.000513816 Search for a local minimum. Step number 10 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -1.39D-04 DEPred=-1.05D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.6931D+00 5.7962D-01 Trust test= 1.31D+00 RLast= 1.93D-01 DXMaxT set to 1.01D+00 ITU= 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00087 0.00491 0.00974 0.01494 0.01611 Eigenvalues --- 0.01800 0.02110 0.02132 0.02206 0.02227 Eigenvalues --- 0.02241 0.02253 0.02269 0.02327 0.03125 Eigenvalues --- 0.06904 0.06962 0.07173 0.07225 0.13615 Eigenvalues --- 0.15859 0.15987 0.15995 0.16000 0.16002 Eigenvalues --- 0.16013 0.16086 0.16103 0.16203 0.16319 Eigenvalues --- 0.17170 0.22005 0.22226 0.23516 0.23676 Eigenvalues --- 0.24901 0.24999 0.25126 0.30271 0.30684 Eigenvalues --- 0.31768 0.31895 0.32155 0.33721 0.34434 Eigenvalues --- 0.34560 0.35112 0.35540 0.35849 0.35854 Eigenvalues --- 0.35913 0.36994 0.41282 0.42627 0.45790 Eigenvalues --- 0.46635 0.47468 0.48456 0.54864 1.15311 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-2.27730214D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.32127 -0.96098 -0.36029 Iteration 1 RMS(Cart)= 0.05966387 RMS(Int)= 0.00384181 Iteration 2 RMS(Cart)= 0.00401140 RMS(Int)= 0.00001433 Iteration 3 RMS(Cart)= 0.00001758 RMS(Int)= 0.00000410 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84912 0.00060 -0.00292 0.00208 -0.00084 2.84828 R2 2.05806 -0.00067 0.00097 -0.00137 -0.00040 2.05766 R3 2.06829 -0.00013 0.00167 -0.00103 0.00063 2.06892 R4 2.06513 0.00049 -0.00223 0.00143 -0.00080 2.06433 R5 2.82012 -0.00113 0.01256 -0.00685 0.00572 2.82583 R6 2.52928 0.00190 -0.00365 0.00279 -0.00086 2.52841 R7 2.64831 0.00002 0.00014 -0.00022 -0.00008 2.64822 R8 2.64645 -0.00020 0.00139 -0.00053 0.00086 2.64731 R9 2.62025 -0.00065 0.00084 -0.00084 -0.00000 2.62025 R10 2.04274 0.00005 -0.00131 0.00060 -0.00071 2.04203 R11 2.61901 0.00048 -0.00167 0.00118 -0.00049 2.61852 R12 3.63124 0.00006 -0.00043 0.00041 -0.00002 3.63122 R13 2.62966 -0.00030 -0.00040 -0.00010 -0.00049 2.62917 R14 2.04352 -0.00003 0.00018 -0.00012 0.00006 2.04358 R15 2.62381 0.00019 -0.00028 0.00034 0.00005 2.62386 R16 2.04771 -0.00001 -0.00006 0.00001 -0.00006 2.04766 R17 2.04562 0.00002 -0.00130 0.00045 -0.00085 2.04478 R18 2.83776 0.00091 -0.00722 0.00278 -0.00444 2.83331 R19 2.05274 -0.00012 -0.00111 0.00031 -0.00079 2.05195 R20 2.06040 0.00104 -0.00274 0.00122 -0.00152 2.05888 R21 2.06768 0.00127 -0.00484 0.00227 -0.00257 2.06511 R22 2.05771 0.00098 -0.00677 0.00183 -0.00494 2.05278 A1 1.95775 0.00029 -0.00019 0.00113 0.00094 1.95869 A2 1.92713 -0.00022 -0.00085 -0.00018 -0.00103 1.92610 A3 1.94947 0.00023 -0.00016 0.00019 0.00003 1.94951 A4 1.88269 0.00003 -0.00295 0.00246 -0.00049 1.88220 A5 1.88355 -0.00044 0.00507 -0.00524 -0.00018 1.88337 A6 1.85916 0.00010 -0.00095 0.00167 0.00072 1.85987 A7 2.03511 -0.00129 0.00094 -0.00291 -0.00198 2.03313 A8 2.15748 0.00077 -0.00600 0.00538 -0.00063 2.15685 A9 2.09057 0.00051 0.00504 -0.00240 0.00263 2.09320 A10 2.09767 0.00135 0.00328 0.00123 0.00450 2.10217 A11 2.12305 -0.00113 -0.00074 -0.00135 -0.00210 2.12095 A12 2.06247 -0.00022 -0.00253 0.00012 -0.00241 2.06005 A13 2.09696 0.00014 0.00141 -0.00007 0.00133 2.09829 A14 2.08620 0.00062 0.00165 0.00146 0.00311 2.08931 A15 2.09998 -0.00075 -0.00303 -0.00147 -0.00451 2.09547 A16 2.12453 0.00019 -0.00015 0.00051 0.00036 2.12489 A17 2.07769 -0.00014 -0.00047 -0.00021 -0.00067 2.07702 A18 2.08094 -0.00006 0.00064 -0.00033 0.00030 2.08125 A19 2.06449 -0.00030 0.00015 -0.00094 -0.00079 2.06370 A20 2.10793 0.00011 0.00078 -0.00002 0.00076 2.10868 A21 2.11075 0.00018 -0.00094 0.00095 0.00001 2.11076 A22 2.10821 0.00003 -0.00022 0.00038 0.00016 2.10837 A23 2.08167 0.00011 -0.00139 0.00091 -0.00048 2.08119 A24 2.09331 -0.00014 0.00160 -0.00129 0.00032 2.09362 A25 2.10959 0.00015 0.00141 -0.00011 0.00130 2.11089 A26 2.09160 0.00010 -0.00029 0.00077 0.00048 2.09207 A27 2.08179 -0.00025 -0.00109 -0.00068 -0.00177 2.08002 A28 2.21815 0.00189 -0.00332 0.00892 0.00560 2.22375 A29 2.04666 -0.00029 0.00475 -0.00306 0.00168 2.04833 A30 2.01838 -0.00160 -0.00143 -0.00584 -0.00728 2.01110 A31 1.92807 0.00014 -0.00179 0.00091 -0.00088 1.92719 A32 1.94475 -0.00017 0.00094 -0.00199 -0.00106 1.94369 A33 1.96556 0.00064 -0.00068 0.00609 0.00541 1.97097 A34 1.86550 -0.00017 -0.00220 -0.00139 -0.00359 1.86191 A35 1.88074 -0.00038 0.00191 -0.00290 -0.00099 1.87974 A36 1.87497 -0.00011 0.00185 -0.00118 0.00067 1.87564 D1 -3.11459 -0.00006 -0.00041 0.01266 0.01226 -3.10233 D2 0.01852 0.00002 -0.00410 0.02255 0.01845 0.03697 D3 -1.01412 0.00001 -0.00487 0.01642 0.01156 -1.00256 D4 2.11900 0.00009 -0.00856 0.02631 0.01775 2.13675 D5 1.05128 0.00014 -0.00671 0.01851 0.01180 1.06308 D6 -2.09879 0.00022 -0.01040 0.02840 0.01799 -2.08080 D7 2.38011 0.00012 -0.04546 0.00615 -0.03931 2.34080 D8 -0.76195 0.00027 -0.04554 0.01132 -0.03422 -0.79617 D9 -0.75335 0.00004 -0.04187 -0.00337 -0.04525 -0.79860 D10 2.38778 0.00018 -0.04195 0.00179 -0.04015 2.34763 D11 -0.00372 -0.00028 0.00797 -0.01042 -0.00244 -0.00616 D12 3.14105 -0.00042 0.00856 -0.01787 -0.00932 3.13173 D13 3.12914 -0.00021 0.00415 -0.00023 0.00393 3.13307 D14 -0.00928 -0.00035 0.00474 -0.00769 -0.00295 -0.01223 D15 3.12505 -0.00001 0.00346 -0.00228 0.00119 3.12624 D16 -0.02695 -0.00022 0.00667 -0.01138 -0.00471 -0.03166 D17 -0.01610 -0.00015 0.00354 -0.00727 -0.00373 -0.01983 D18 3.11509 -0.00036 0.00674 -0.01636 -0.00963 3.10546 D19 -3.12345 0.00000 -0.00453 0.00238 -0.00214 -3.12559 D20 -0.00405 0.00000 -0.00327 0.00138 -0.00188 -0.00593 D21 0.01769 0.00015 -0.00461 0.00745 0.00284 0.02053 D22 3.13709 0.00015 -0.00335 0.00644 0.00309 3.14018 D23 0.00748 0.00005 0.00020 0.00183 0.00203 0.00951 D24 -3.14072 -0.00010 0.00284 -0.00215 0.00069 -3.14004 D25 -3.12362 0.00025 -0.00307 0.01098 0.00791 -3.11572 D26 0.01135 0.00010 -0.00043 0.00700 0.00656 0.01792 D27 0.00010 0.00007 -0.00286 0.00357 0.00071 0.00081 D28 3.13663 -0.00003 -0.00547 0.00171 -0.00376 3.13287 D29 -3.13487 0.00021 -0.00550 0.00756 0.00206 -3.13281 D30 0.00166 0.00012 -0.00811 0.00570 -0.00241 -0.00075 D31 0.00139 -0.00007 0.00178 -0.00341 -0.00163 -0.00024 D32 -3.13700 -0.00009 0.00106 -0.00324 -0.00217 -3.13916 D33 -3.13513 0.00003 0.00439 -0.00154 0.00284 -3.13229 D34 0.00967 0.00001 0.00367 -0.00137 0.00230 0.01197 D35 -0.01054 -0.00004 0.00196 -0.00215 -0.00019 -0.01072 D36 -3.13006 -0.00005 0.00069 -0.00117 -0.00047 -3.13052 D37 3.12783 -0.00002 0.00267 -0.00232 0.00036 3.12818 D38 0.00831 -0.00003 0.00141 -0.00134 0.00007 0.00838 D39 2.63142 -0.00021 -0.13588 -0.00487 -0.14075 2.49067 D40 -1.58084 -0.00044 -0.13919 -0.00729 -0.14648 -1.72732 D41 0.52751 -0.00026 -0.13660 -0.00594 -0.14254 0.38497 D42 -0.51331 -0.00007 -0.13645 0.00248 -0.13398 -0.64728 D43 1.55762 -0.00030 -0.13976 0.00006 -0.13971 1.41791 D44 -2.61722 -0.00012 -0.13717 0.00141 -0.13577 -2.75299 Item Value Threshold Converged? Maximum Force 0.001903 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.263043 0.001800 NO RMS Displacement 0.059831 0.001200 NO Predicted change in Energy=-1.253794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004073 0.524134 0.039782 2 6 0 0.000885 0.054790 1.472082 3 6 0 1.332097 -0.001469 2.150929 4 6 0 1.491876 0.513327 3.444497 5 6 0 2.723899 0.442358 4.076697 6 6 0 3.828944 -0.121058 3.459049 7 6 0 3.678337 -0.622455 2.170010 8 6 0 2.452317 -0.559334 1.521324 9 1 0 2.362195 -0.966657 0.522926 10 1 0 4.531329 -1.068638 1.672559 11 1 0 4.784857 -0.161342 3.963099 12 35 0 2.902972 1.156926 5.851440 13 1 0 0.654061 0.980072 3.942393 14 6 0 -1.103894 -0.299365 2.138583 15 6 0 -2.514357 -0.297702 1.630086 16 1 0 -3.062402 -1.151776 2.026620 17 1 0 -3.052568 0.597240 1.952012 18 1 0 -2.573543 -0.341565 0.546305 19 1 0 -0.982458 -0.631415 3.165254 20 1 0 -1.010253 0.575746 -0.373222 21 1 0 0.441103 1.521511 -0.035727 22 1 0 0.589280 -0.131127 -0.602006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507245 0.000000 3 C 2.553145 1.495367 0.000000 4 C 3.718879 2.514703 1.401379 0.000000 5 C 4.872905 3.788012 2.417163 1.386577 0.000000 6 C 5.176841 4.316595 2.821298 2.421682 1.385659 7 C 4.405983 3.803869 2.427103 2.773974 2.383324 8 C 3.066386 2.527665 1.400896 2.402425 2.758093 9 H 2.838152 2.742268 2.154781 3.388715 3.839979 10 H 5.076688 4.671959 3.406284 3.857546 3.365976 11 H 6.228655 5.397987 3.902701 3.401155 2.150559 12 Br 6.528913 5.368015 4.183695 2.863352 1.921558 13 H 3.983892 2.717577 2.152325 1.080595 2.142756 14 C 2.508529 1.337979 2.454170 3.017268 4.354129 15 C 3.083180 2.544732 3.892845 4.472108 5.828629 16 H 4.013673 3.338719 4.544258 5.052167 6.342347 17 H 3.599345 3.138178 4.429820 4.783986 6.156772 18 H 2.758291 2.764388 4.236096 5.065372 6.414133 19 H 3.472910 2.074771 2.604391 2.740573 3.964946 20 H 1.088868 2.167704 3.491579 4.565033 5.810634 21 H 1.094827 2.149081 2.809769 3.772601 4.825740 22 H 1.092395 2.163935 2.854337 4.195735 5.174529 6 7 8 9 10 6 C 0.000000 7 C 1.391296 0.000000 8 C 2.417016 1.388489 0.000000 9 H 3.389279 2.136256 1.082050 0.000000 10 H 2.140748 1.083574 2.145822 2.457071 0.000000 11 H 1.081416 2.156892 3.400207 4.283996 2.476699 12 Br 2.866042 4.161768 4.679588 5.761519 5.006768 13 H 3.394995 3.854307 3.386012 4.289549 4.937871 14 C 5.109630 4.793236 3.618734 3.881932 5.706549 15 C 6.604072 6.224664 4.974749 5.045201 7.087865 16 H 7.113711 6.763010 5.569420 5.632194 7.602436 17 H 7.081124 6.843995 5.641535 5.814440 7.769732 18 H 7.037367 6.465394 5.124193 4.975218 7.230234 19 H 4.847305 4.765879 3.808593 4.275627 5.728975 20 H 6.212058 5.466863 4.106958 3.815166 6.131750 21 H 5.137018 4.465596 3.286229 3.192752 5.133913 22 H 5.194969 4.179444 2.857062 2.259825 4.646755 11 12 13 14 15 11 H 0.000000 12 Br 2.974080 0.000000 13 H 4.285642 2.955221 0.000000 14 C 6.166466 5.653412 2.825084 0.000000 15 C 7.664207 7.020201 4.125330 1.499325 0.000000 16 H 8.143119 7.452854 4.693300 2.138900 1.089511 17 H 8.126817 7.140535 4.224604 2.153146 1.092807 18 H 8.114987 7.770595 4.868015 2.167256 1.086282 19 H 5.841185 5.050774 2.424672 1.085845 2.194270 20 H 7.275320 7.375467 4.643055 2.661532 2.653013 21 H 6.139284 6.391592 4.020442 3.229587 3.849573 22 H 6.200321 6.975616 4.678732 3.225829 3.826557 16 17 18 19 20 16 H 0.000000 17 H 1.750633 0.000000 18 H 1.756917 1.756939 0.000000 19 H 2.427639 2.695720 3.078061 0.000000 20 H 3.599290 3.094871 2.032452 3.738827 0.000000 21 H 4.865623 4.124454 3.591365 4.111922 1.764883 22 H 4.613694 4.507392 3.371401 4.112530 1.763666 21 22 21 H 0.000000 22 H 1.753238 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.481108 0.745936 1.006817 2 6 0 -2.511375 -0.011188 0.136087 3 6 0 -1.145725 0.579865 -0.011493 4 6 0 -0.006098 -0.226887 0.107937 5 6 0 1.257426 0.322520 -0.047801 6 6 0 1.438783 1.670611 -0.312019 7 6 0 0.310826 2.478018 -0.419302 8 6 0 -0.962135 1.945223 -0.265663 9 1 0 -1.821514 2.595219 -0.364683 10 1 0 0.433758 3.534202 -0.627857 11 1 0 2.431570 2.084811 -0.422800 12 35 0 2.795883 -0.816401 0.120706 13 1 0 -0.115149 -1.277246 0.337151 14 6 0 -2.814488 -1.155560 -0.487388 15 6 0 -4.117313 -1.896587 -0.448627 16 1 0 -4.336050 -2.332110 -1.423054 17 1 0 -4.083605 -2.724083 0.264354 18 1 0 -4.956240 -1.263526 -0.173955 19 1 0 -2.040791 -1.611363 -1.097876 20 1 0 -4.438581 0.235365 1.097351 21 1 0 -3.070990 0.870878 2.014209 22 1 0 -3.671064 1.750186 0.621165 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4264546 0.3749196 0.3088101 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.4744586662 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.13D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.002886 -0.000872 0.000975 Ang= -0.36 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) = -2961.93178538 A.U. after 11 cycles NFock= 11 Conv=0.66D-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 0.000644122 0.001354223 -0.000395388 2 6 0.003141350 -0.000800789 0.000778179 3 6 -0.001373593 0.000564891 -0.000489593 4 6 -0.000190608 -0.000662373 -0.000450267 5 6 -0.000814486 0.000050516 -0.000055551 6 6 0.000664296 -0.000029853 -0.000179029 7 6 0.000076491 0.000122435 0.000206571 8 6 -0.000790519 0.000385542 -0.000167741 9 1 -0.000054291 -0.000075631 -0.000445647 10 1 -0.000113327 -0.000044504 -0.000175760 11 1 -0.000116405 -0.000134743 0.000111267 12 35 0.000038844 0.000129280 0.000022315 13 1 -0.000320382 0.000247535 0.000289112 14 6 0.000050195 0.000553538 0.000614441 15 6 0.000786370 -0.000602772 0.000828226 16 1 -0.001101189 -0.001723298 0.000642863 17 1 -0.000947505 0.001663535 0.001177985 18 1 -0.000470298 0.000011564 -0.002146603 19 1 -0.000120478 0.000050435 0.000592313 20 1 0.000863383 -0.000146978 -0.000117208 21 1 -0.000054193 -0.000346105 -0.000005535 22 1 0.000202223 -0.000566447 -0.000634949 ------------------------------------------------------------------- Cartesian Forces: Max 0.003141350 RMS 0.000759618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003407373 RMS 0.000833881 Search for a local minimum. Step number 11 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -1.61D-04 DEPred=-1.25D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.55D-01 DXNew= 1.6931D+00 1.0649D+00 Trust test= 1.28D+00 RLast= 3.55D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00063 0.00376 0.01021 0.01497 0.01614 Eigenvalues --- 0.01801 0.02110 0.02131 0.02206 0.02225 Eigenvalues --- 0.02240 0.02255 0.02268 0.02331 0.03080 Eigenvalues --- 0.06878 0.06964 0.07154 0.07238 0.13836 Eigenvalues --- 0.15611 0.15985 0.15993 0.16000 0.16003 Eigenvalues --- 0.16016 0.16043 0.16094 0.16188 0.16428 Eigenvalues --- 0.17169 0.21995 0.22073 0.23465 0.23641 Eigenvalues --- 0.24694 0.25003 0.25177 0.30061 0.30331 Eigenvalues --- 0.31617 0.31864 0.32156 0.33729 0.34441 Eigenvalues --- 0.34498 0.35169 0.35540 0.35842 0.35859 Eigenvalues --- 0.35911 0.36816 0.41341 0.42620 0.45754 Eigenvalues --- 0.46649 0.47422 0.48339 0.56324 1.63495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 RFO step: Lambda=-2.25809833D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.29624 -0.85126 -0.72458 0.27960 Iteration 1 RMS(Cart)= 0.06461673 RMS(Int)= 0.00545223 Iteration 2 RMS(Cart)= 0.00567515 RMS(Int)= 0.00003111 Iteration 3 RMS(Cart)= 0.00003576 RMS(Int)= 0.00001352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84828 0.00118 -0.00150 0.00186 0.00036 2.84864 R2 2.05766 -0.00076 -0.00049 0.00004 -0.00046 2.05721 R3 2.06892 -0.00034 0.00121 -0.00080 0.00041 2.06933 R4 2.06433 0.00082 -0.00136 0.00103 -0.00033 2.06400 R5 2.82583 -0.00329 0.01001 -0.00496 0.00505 2.83089 R6 2.52841 0.00235 -0.00178 0.00104 -0.00073 2.52768 R7 2.64822 -0.00066 0.00060 -0.00026 0.00034 2.64856 R8 2.64731 -0.00069 0.00172 -0.00064 0.00108 2.64839 R9 2.62025 -0.00033 -0.00064 -0.00006 -0.00071 2.61954 R10 2.04203 0.00049 -0.00145 0.00079 -0.00066 2.04137 R11 2.61852 0.00063 -0.00045 0.00066 0.00021 2.61872 R12 3.63122 0.00007 0.00019 0.00019 0.00039 3.63161 R13 2.62917 0.00018 -0.00144 0.00032 -0.00113 2.62804 R14 2.04358 -0.00005 0.00008 -0.00009 -0.00001 2.04357 R15 2.62386 0.00006 0.00047 0.00009 0.00056 2.62443 R16 2.04766 0.00001 -0.00009 0.00009 0.00000 2.04766 R17 2.04478 0.00044 -0.00176 0.00076 -0.00100 2.04377 R18 2.83331 0.00146 -0.00724 0.00114 -0.00611 2.82721 R19 2.05195 0.00053 -0.00172 0.00128 -0.00045 2.05150 R20 2.05888 0.00214 -0.00285 0.00528 0.00243 2.06131 R21 2.06511 0.00218 -0.00473 0.00461 -0.00012 2.06499 R22 2.05278 0.00217 -0.00781 0.00584 -0.00197 2.05081 A1 1.95869 0.00050 0.00031 -0.00011 0.00020 1.95889 A2 1.92610 -0.00002 0.00013 0.00123 0.00137 1.92747 A3 1.94951 0.00002 -0.00094 -0.00014 -0.00108 1.94843 A4 1.88220 -0.00008 -0.00175 0.00171 -0.00003 1.88217 A5 1.88337 -0.00043 0.00066 -0.00278 -0.00211 1.88126 A6 1.85987 -0.00002 0.00161 0.00009 0.00170 1.86157 A7 2.03313 -0.00176 -0.00164 -0.00079 -0.00244 2.03069 A8 2.15685 0.00341 -0.00642 0.00430 -0.00213 2.15472 A9 2.09320 -0.00164 0.00810 -0.00352 0.00457 2.09778 A10 2.10217 -0.00016 0.00969 -0.00194 0.00774 2.10991 A11 2.12095 -0.00067 -0.00438 0.00050 -0.00389 2.11706 A12 2.06005 0.00083 -0.00532 0.00145 -0.00387 2.05618 A13 2.09829 -0.00032 0.00278 -0.00086 0.00192 2.10021 A14 2.08931 0.00025 0.00662 -0.00133 0.00528 2.09459 A15 2.09547 0.00007 -0.00948 0.00219 -0.00730 2.08817 A16 2.12489 0.00001 0.00103 0.00006 0.00109 2.12598 A17 2.07702 0.00000 -0.00116 0.00026 -0.00090 2.07612 A18 2.08125 -0.00001 0.00013 -0.00033 -0.00020 2.08105 A19 2.06370 -0.00014 -0.00181 0.00004 -0.00177 2.06193 A20 2.10868 -0.00001 0.00140 -0.00043 0.00097 2.10965 A21 2.11076 0.00015 0.00036 0.00042 0.00078 2.11154 A22 2.10837 -0.00007 0.00033 0.00002 0.00035 2.10872 A23 2.08119 0.00025 -0.00064 0.00079 0.00015 2.08134 A24 2.09362 -0.00019 0.00031 -0.00081 -0.00050 2.09313 A25 2.11089 -0.00031 0.00297 -0.00073 0.00223 2.11312 A26 2.09207 0.00011 0.00104 0.00001 0.00104 2.09312 A27 2.08002 0.00020 -0.00395 0.00071 -0.00324 2.07678 A28 2.22375 0.00280 0.00594 0.00297 0.00889 2.23264 A29 2.04833 -0.00124 0.00560 -0.00264 0.00294 2.05127 A30 2.01110 -0.00156 -0.01154 -0.00032 -0.01187 1.99923 A31 1.92719 0.00003 -0.00165 -0.00137 -0.00304 1.92416 A32 1.94369 -0.00060 -0.00065 -0.00421 -0.00487 1.93882 A33 1.97097 0.00067 0.00699 0.00064 0.00763 1.97860 A34 1.86191 -0.00000 -0.00492 0.00113 -0.00382 1.85809 A35 1.87974 -0.00023 -0.00127 0.00260 0.00132 1.88107 A36 1.87564 0.00011 0.00090 0.00151 0.00240 1.87803 D1 -3.10233 -0.00006 0.01857 0.02100 0.03959 -3.06275 D2 0.03697 -0.00013 0.02663 0.01666 0.04328 0.08025 D3 -1.00256 0.00015 0.01665 0.02396 0.04062 -0.96194 D4 2.13675 0.00008 0.02471 0.01962 0.04432 2.18106 D5 1.06308 0.00013 0.01815 0.02479 0.04295 1.10603 D6 -2.08080 0.00006 0.02622 0.02044 0.04665 -2.03415 D7 2.34080 0.00038 -0.00521 -0.00235 -0.00755 2.33324 D8 -0.79617 0.00035 -0.00014 -0.00317 -0.00329 -0.79945 D9 -0.79860 0.00044 -0.01290 0.00181 -0.01111 -0.80971 D10 2.34763 0.00042 -0.00784 0.00099 -0.00684 2.34078 D11 -0.00616 -0.00011 -0.00076 -0.00349 -0.00422 -0.01038 D12 3.13173 -0.00008 -0.00890 -0.00177 -0.01071 3.12102 D13 3.13307 -0.00018 0.00753 -0.00797 -0.00040 3.13267 D14 -0.01223 -0.00015 -0.00061 -0.00625 -0.00688 -0.01911 D15 3.12624 -0.00003 0.00299 -0.00191 0.00112 3.12736 D16 -0.03166 -0.00006 -0.00341 -0.00164 -0.00507 -0.03672 D17 -0.01983 -0.00000 -0.00190 -0.00111 -0.00300 -0.02283 D18 3.10546 -0.00004 -0.00830 -0.00085 -0.00919 3.09627 D19 -3.12559 0.00004 -0.00473 0.00261 -0.00211 -3.12769 D20 -0.00593 0.00006 -0.00189 0.00187 0.00001 -0.00592 D21 0.02053 0.00002 0.00021 0.00181 0.00200 0.02253 D22 3.14018 0.00004 0.00306 0.00107 0.00412 -3.13888 D23 0.00951 -0.00002 0.00177 -0.00015 0.00163 0.01115 D24 -3.14004 -0.00008 0.00179 -0.00176 0.00004 -3.13999 D25 -3.11572 0.00000 0.00808 -0.00038 0.00768 -3.10804 D26 0.01792 -0.00006 0.00810 -0.00199 0.00609 0.02401 D27 0.00081 0.00003 0.00021 0.00070 0.00090 0.00171 D28 3.13287 0.00008 -0.00528 0.00328 -0.00200 3.13086 D29 -3.13281 0.00009 0.00019 0.00231 0.00250 -3.13031 D30 -0.00075 0.00014 -0.00530 0.00489 -0.00041 -0.00115 D31 -0.00024 -0.00001 -0.00193 -0.00000 -0.00192 -0.00217 D32 -3.13916 0.00000 -0.00273 0.00014 -0.00258 3.14144 D33 -3.13229 -0.00007 0.00357 -0.00258 0.00098 -3.13131 D34 0.01197 -0.00005 0.00276 -0.00244 0.00033 0.01230 D35 -0.01072 0.00000 0.00169 -0.00127 0.00043 -0.01029 D36 -3.13052 -0.00002 -0.00121 -0.00052 -0.00172 -3.13224 D37 3.12818 -0.00001 0.00249 -0.00140 0.00109 3.12927 D38 0.00838 -0.00004 -0.00040 -0.00066 -0.00106 0.00732 D39 2.49067 -0.00002 -0.18984 0.00447 -0.18536 2.30531 D40 -1.72732 -0.00039 -0.19745 0.00234 -0.19509 -1.92241 D41 0.38497 -0.00020 -0.19181 0.00168 -0.19011 0.19486 D42 -0.64728 -0.00005 -0.18183 0.00280 -0.17906 -0.82635 D43 1.41791 -0.00042 -0.18944 0.00066 -0.18879 1.22912 D44 -2.75299 -0.00023 -0.18380 0.00000 -0.18382 -2.93681 Item Value Threshold Converged? Maximum Force 0.003407 0.000450 NO RMS Force 0.000834 0.000300 NO Maximum Displacement 0.351052 0.001800 NO RMS Displacement 0.064739 0.001200 NO Predicted change in Energy=-1.315254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002138 0.512691 0.036536 2 6 0 -0.002230 0.054436 1.472623 3 6 0 1.329071 0.000277 2.157336 4 6 0 1.498708 0.530366 3.443647 5 6 0 2.731608 0.458983 4.073266 6 6 0 3.832291 -0.118544 3.460639 7 6 0 3.674458 -0.632721 2.178158 8 6 0 2.446384 -0.570258 1.532664 9 1 0 2.354706 -0.987181 0.538958 10 1 0 4.523346 -1.088226 1.682138 11 1 0 4.789669 -0.157304 3.962009 12 35 0 2.919027 1.196247 5.838057 13 1 0 0.671991 1.016028 3.941243 14 6 0 -1.112525 -0.294233 2.132037 15 6 0 -2.520396 -0.295579 1.625882 16 1 0 -3.009160 -1.239133 1.872157 17 1 0 -3.109958 0.491942 2.101611 18 1 0 -2.591844 -0.155796 0.552056 19 1 0 -1.002111 -0.628678 3.158926 20 1 0 -1.003605 0.602300 -0.370356 21 1 0 0.487945 1.490122 -0.051430 22 1 0 0.561094 -0.173537 -0.603468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507436 0.000000 3 C 2.553647 1.498041 0.000000 4 C 3.721349 2.522748 1.401558 0.000000 5 C 4.873200 3.794848 2.418327 1.386203 0.000000 6 C 5.176196 4.322694 2.824682 2.422185 1.385768 7 C 4.402777 3.806310 2.429395 2.772746 2.381642 8 C 3.063579 2.527758 1.401468 2.400274 2.755965 9 H 2.834894 2.740775 2.155493 3.387167 3.837288 10 H 5.070727 4.672303 3.407939 3.856319 3.364770 11 H 6.227253 5.404089 3.906074 3.401766 2.151233 12 Br 6.529405 5.375359 4.184018 2.862500 1.921763 13 H 3.993594 2.733737 2.155418 1.080246 2.137697 14 C 2.506935 1.337591 2.459424 3.036251 4.371848 15 C 3.089093 2.546990 3.897226 4.487722 5.843166 16 H 3.937805 3.297662 4.520809 5.091324 6.378471 17 H 3.734984 3.200782 4.466521 4.800243 6.165419 18 H 2.727888 2.756400 4.239676 5.056158 6.412177 19 H 3.472832 2.076060 2.614035 2.771019 3.994957 20 H 1.088628 2.167828 3.491853 4.562166 5.806731 21 H 1.095043 2.150396 2.793882 3.762756 4.807326 22 H 1.092220 2.163207 2.870895 4.213519 5.194521 6 7 8 9 10 6 C 0.000000 7 C 1.390700 0.000000 8 C 2.416996 1.388786 0.000000 9 H 3.387330 2.134095 1.081519 0.000000 10 H 2.140305 1.083574 2.145788 2.453583 0.000000 11 H 1.081410 2.156813 3.400475 4.281941 2.476965 12 Br 2.866155 4.160608 4.677642 5.759016 5.006428 13 H 3.392010 3.852486 3.386152 4.291844 4.936029 14 C 5.123207 4.799156 3.619568 3.878114 5.709280 15 C 6.614703 6.228554 4.975243 5.042454 7.088424 16 H 7.112274 6.718044 5.506869 5.532808 7.536414 17 H 7.100314 6.877428 5.685499 5.873010 7.806422 18 H 7.052003 6.491394 5.149476 5.015947 7.264464 19 H 4.870597 4.778307 3.813169 4.273287 5.737837 20 H 6.211443 5.468498 4.110815 3.825122 6.133336 21 H 5.109509 4.430732 3.254228 3.157592 5.092897 22 H 5.217348 4.200158 2.876590 2.276884 4.664772 11 12 13 14 15 11 H 0.000000 12 Br 2.975056 0.000000 13 H 4.281636 2.946108 0.000000 14 C 6.180893 5.675344 2.859109 0.000000 15 C 7.675523 7.039552 4.156025 1.496093 0.000000 16 H 8.146138 7.536766 4.787248 2.134854 1.090796 17 H 8.141664 7.127814 4.238165 2.146796 1.092745 18 H 8.131083 7.754968 4.848957 2.168845 1.085240 19 H 5.866162 5.087575 2.473802 1.085609 2.183201 20 H 7.273817 7.367782 4.644209 2.660377 2.663045 21 H 6.109544 6.378289 4.024932 3.242368 3.879719 22 H 6.222917 6.994955 4.699124 3.209137 3.805322 16 17 18 19 20 16 H 0.000000 17 H 1.749123 0.000000 18 H 1.757965 1.757592 0.000000 19 H 2.461031 2.610885 3.089764 0.000000 20 H 3.527321 3.249542 1.986971 3.737799 0.000000 21 H 4.835159 4.310087 3.543775 4.125041 1.764841 22 H 4.473358 4.608355 3.358060 4.099558 1.761972 21 22 21 H 0.000000 22 H 1.754382 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.475286 0.750116 1.015741 2 6 0 -2.514866 -0.012255 0.138958 3 6 0 -1.144294 0.573289 -0.012035 4 6 0 -0.001660 -0.229341 0.108534 5 6 0 1.260567 0.321291 -0.050036 6 6 0 1.441274 1.669056 -0.316923 7 6 0 0.312079 2.473913 -0.422604 8 6 0 -0.960088 1.938966 -0.267198 9 1 0 -1.818037 2.590288 -0.364084 10 1 0 0.432524 3.530463 -0.630758 11 1 0 2.433455 2.084587 -0.428091 12 35 0 2.799991 -0.816280 0.121071 13 1 0 -0.100901 -1.278336 0.346635 14 6 0 -2.832745 -1.150700 -0.487178 15 6 0 -4.134010 -1.888016 -0.450152 16 1 0 -4.446579 -2.153069 -1.461035 17 1 0 -4.038314 -2.826973 0.100568 18 1 0 -4.937766 -1.319873 0.006943 19 1 0 -2.071970 -1.609536 -1.111066 20 1 0 -4.421719 0.227202 1.141979 21 1 0 -3.043463 0.906946 2.009749 22 1 0 -3.692754 1.740190 0.609041 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4296723 0.3734415 0.3081294 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.0810664164 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.12D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 -0.001001 -0.000570 0.000491 Ang= -0.14 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) = -2961.93196404 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 0.001196776 0.002050715 -0.000433905 2 6 0.003763703 -0.000127054 0.001019936 3 6 -0.001328033 0.000032614 -0.001167897 4 6 -0.001066685 -0.000338850 -0.000492745 5 6 -0.000125922 -0.000034125 0.000010841 6 6 0.000413577 0.000246114 0.000077398 7 6 -0.000121397 0.000022154 -0.000125348 8 6 -0.000715169 0.000357742 -0.000002386 9 1 -0.000365106 -0.000232712 -0.000785776 10 1 -0.000134244 -0.000074601 -0.000195972 11 1 -0.000155235 -0.000185420 0.000162023 12 35 0.000059889 0.000113963 -0.000001713 13 1 -0.001181655 -0.000076613 0.000008368 14 6 0.000547279 0.000455942 0.001732869 15 6 -0.000099360 -0.000733677 0.000688176 16 1 -0.001134902 -0.001765438 0.000247909 17 1 -0.000876479 0.001381164 0.001400114 18 1 -0.000489406 0.000289128 -0.002289819 19 1 0.000616360 0.000118173 0.001117698 20 1 0.000914890 -0.000224531 -0.000179758 21 1 -0.000105523 -0.000618728 -0.000037830 22 1 0.000386642 -0.000655959 -0.000752182 ------------------------------------------------------------------- Cartesian Forces: Max 0.003763703 RMS 0.000889945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005587964 RMS 0.001192917 Search for a local minimum. Step number 12 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -1.79D-04 DEPred=-1.32D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-01 DXNew= 1.7909D+00 1.4150D+00 Trust test= 1.36D+00 RLast= 4.72D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.00299 0.01019 0.01506 0.01627 Eigenvalues --- 0.01812 0.02106 0.02131 0.02205 0.02215 Eigenvalues --- 0.02233 0.02254 0.02265 0.02327 0.03041 Eigenvalues --- 0.06837 0.06935 0.07166 0.07249 0.13871 Eigenvalues --- 0.15757 0.15982 0.15991 0.15999 0.16002 Eigenvalues --- 0.16022 0.16076 0.16130 0.16179 0.16579 Eigenvalues --- 0.17168 0.21998 0.22142 0.23462 0.23766 Eigenvalues --- 0.24752 0.25010 0.25181 0.29945 0.30736 Eigenvalues --- 0.31542 0.31894 0.32164 0.33768 0.34456 Eigenvalues --- 0.34504 0.35210 0.35540 0.35850 0.35905 Eigenvalues --- 0.35928 0.37327 0.41299 0.42609 0.45722 Eigenvalues --- 0.46649 0.47368 0.48286 0.57066 1.52162 RFO step: Lambda=-1.97469070D-04 EMin= 5.49985060D-04 Quartic linear search produced a step of 0.37798. Iteration 1 RMS(Cart)= 0.04579955 RMS(Int)= 0.00142362 Iteration 2 RMS(Cart)= 0.00152713 RMS(Int)= 0.00000848 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00000836 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84864 0.00151 0.00014 0.00156 0.00169 2.85033 R2 2.05721 -0.00080 -0.00017 -0.00060 -0.00077 2.05644 R3 2.06933 -0.00060 0.00015 -0.00112 -0.00097 2.06836 R4 2.06400 0.00105 -0.00013 0.00115 0.00103 2.06503 R5 2.83089 -0.00534 0.00191 -0.00430 -0.00239 2.82850 R6 2.52768 0.00269 -0.00028 0.00151 0.00123 2.52891 R7 2.64856 -0.00133 0.00013 0.00008 0.00021 2.64877 R8 2.64839 -0.00115 0.00041 -0.00024 0.00017 2.64856 R9 2.61954 0.00008 -0.00027 -0.00082 -0.00108 2.61846 R10 2.04137 0.00087 -0.00025 0.00033 0.00009 2.04145 R11 2.61872 0.00062 0.00008 0.00084 0.00092 2.61964 R12 3.63161 0.00005 0.00015 0.00031 0.00045 3.63206 R13 2.62804 0.00076 -0.00043 -0.00028 -0.00071 2.62733 R14 2.04357 -0.00006 -0.00000 -0.00011 -0.00012 2.04345 R15 2.62443 -0.00017 0.00021 0.00032 0.00053 2.62495 R16 2.04766 0.00002 0.00000 0.00001 0.00001 2.04767 R17 2.04377 0.00084 -0.00038 0.00020 -0.00018 2.04360 R18 2.82721 0.00243 -0.00231 0.00221 -0.00010 2.82711 R19 2.05150 0.00108 -0.00017 0.00042 0.00026 2.05176 R20 2.06131 0.00209 0.00092 0.00113 0.00205 2.06336 R21 2.06499 0.00208 -0.00004 0.00037 0.00033 2.06532 R22 2.05081 0.00234 -0.00074 0.00128 0.00054 2.05134 A1 1.95889 0.00061 0.00008 -0.00056 -0.00049 1.95839 A2 1.92747 0.00002 0.00052 0.00181 0.00233 1.92980 A3 1.94843 -0.00002 -0.00041 -0.00078 -0.00119 1.94724 A4 1.88217 -0.00008 -0.00001 0.00203 0.00201 1.88418 A5 1.88126 -0.00045 -0.00080 -0.00412 -0.00493 1.87633 A6 1.86157 -0.00012 0.00064 0.00171 0.00235 1.86393 A7 2.03069 -0.00190 -0.00092 -0.00103 -0.00197 2.02872 A8 2.15472 0.00559 -0.00081 0.00039 -0.00043 2.15429 A9 2.09778 -0.00369 0.00173 0.00063 0.00234 2.10012 A10 2.10991 -0.00202 0.00292 0.00140 0.00432 2.11423 A11 2.11706 0.00008 -0.00147 -0.00127 -0.00275 2.11431 A12 2.05618 0.00194 -0.00146 -0.00014 -0.00161 2.05458 A13 2.10021 -0.00081 0.00073 -0.00006 0.00066 2.10087 A14 2.09459 -0.00031 0.00200 0.00090 0.00289 2.09747 A15 2.08817 0.00112 -0.00276 -0.00088 -0.00364 2.08452 A16 2.12598 -0.00024 0.00041 0.00052 0.00094 2.12692 A17 2.07612 0.00017 -0.00034 -0.00006 -0.00041 2.07571 A18 2.08105 0.00007 -0.00008 -0.00048 -0.00055 2.08050 A19 2.06193 0.00011 -0.00067 -0.00064 -0.00131 2.06062 A20 2.10965 -0.00016 0.00037 -0.00017 0.00020 2.10985 A21 2.11154 0.00005 0.00029 0.00081 0.00110 2.11264 A22 2.10872 -0.00018 0.00013 0.00014 0.00027 2.10899 A23 2.08134 0.00034 0.00006 0.00082 0.00087 2.08221 A24 2.09313 -0.00016 -0.00019 -0.00096 -0.00114 2.09198 A25 2.11312 -0.00083 0.00084 0.00014 0.00098 2.11410 A26 2.09312 0.00010 0.00039 0.00041 0.00080 2.09392 A27 2.07678 0.00073 -0.00122 -0.00054 -0.00177 2.07502 A28 2.23264 0.00306 0.00336 0.00392 0.00726 2.23990 A29 2.05127 -0.00210 0.00111 -0.00068 0.00041 2.05169 A30 1.99923 -0.00096 -0.00449 -0.00332 -0.00782 1.99141 A31 1.92416 0.00037 -0.00115 0.00270 0.00154 1.92570 A32 1.93882 -0.00079 -0.00184 -0.00289 -0.00474 1.93408 A33 1.97860 0.00060 0.00288 0.00301 0.00589 1.98450 A34 1.85809 -0.00003 -0.00144 -0.00109 -0.00254 1.85555 A35 1.88107 -0.00035 0.00050 -0.00151 -0.00102 1.88005 A36 1.87803 0.00018 0.00091 -0.00050 0.00041 1.87844 D1 -3.06275 -0.00011 0.01496 0.02736 0.04234 -3.02041 D2 0.08025 -0.00018 0.01636 0.03630 0.05265 0.13291 D3 -0.96194 0.00021 0.01535 0.03082 0.04618 -0.91575 D4 2.18106 0.00014 0.01675 0.03976 0.05650 2.23756 D5 1.10603 0.00005 0.01624 0.03365 0.04990 1.15593 D6 -2.03415 -0.00002 0.01763 0.04259 0.06021 -1.97394 D7 2.33324 0.00059 -0.00286 0.04961 0.04675 2.38000 D8 -0.79945 0.00044 -0.00124 0.05206 0.05083 -0.74863 D9 -0.80971 0.00066 -0.00420 0.04098 0.03678 -0.77293 D10 2.34078 0.00051 -0.00259 0.04343 0.04085 2.38163 D11 -0.01038 0.00006 -0.00160 -0.00531 -0.00689 -0.01728 D12 3.12102 0.00013 -0.00405 -0.01481 -0.01888 3.10214 D13 3.13267 -0.00002 -0.00015 0.00396 0.00383 3.13650 D14 -0.01911 0.00005 -0.00260 -0.00554 -0.00815 -0.02726 D15 3.12736 -0.00004 0.00042 0.00055 0.00099 3.12835 D16 -0.03672 0.00009 -0.00191 -0.00184 -0.00376 -0.04049 D17 -0.02283 0.00010 -0.00113 -0.00182 -0.00295 -0.02578 D18 3.09627 0.00022 -0.00347 -0.00422 -0.00771 3.08857 D19 -3.12769 0.00006 -0.00080 -0.00019 -0.00098 -3.12867 D20 -0.00592 0.00007 0.00000 0.00024 0.00026 -0.00567 D21 0.02253 -0.00007 0.00076 0.00217 0.00293 0.02546 D22 -3.13888 -0.00006 0.00156 0.00261 0.00417 -3.13472 D23 0.01115 -0.00008 0.00062 0.00017 0.00079 0.01193 D24 -3.13999 -0.00007 0.00002 -0.00162 -0.00160 -3.14159 D25 -3.10804 -0.00019 0.00290 0.00253 0.00542 -3.10262 D26 0.02401 -0.00018 0.00230 0.00074 0.00304 0.02704 D27 0.00171 -0.00000 0.00034 0.00118 0.00152 0.00323 D28 3.13086 0.00015 -0.00076 0.00124 0.00048 3.13134 D29 -3.13031 -0.00002 0.00094 0.00297 0.00391 -3.12640 D30 -0.00115 0.00013 -0.00015 0.00302 0.00287 0.00171 D31 -0.00217 0.00004 -0.00073 -0.00083 -0.00156 -0.00372 D32 3.14144 0.00008 -0.00097 -0.00136 -0.00233 3.13911 D33 -3.13131 -0.00011 0.00037 -0.00088 -0.00051 -3.13182 D34 0.01230 -0.00007 0.00012 -0.00141 -0.00129 0.01101 D35 -0.01029 0.00002 0.00016 -0.00086 -0.00070 -0.01099 D36 -3.13224 0.00002 -0.00065 -0.00131 -0.00195 -3.13419 D37 3.12927 -0.00002 0.00041 -0.00033 0.00009 3.12936 D38 0.00732 -0.00002 -0.00040 -0.00077 -0.00117 0.00615 D39 2.30531 0.00005 -0.07006 -0.03921 -0.10926 2.19605 D40 -1.92241 -0.00025 -0.07374 -0.04065 -0.11437 -2.03678 D41 0.19486 -0.00018 -0.07186 -0.04130 -0.11315 0.08170 D42 -0.82635 -0.00002 -0.06768 -0.02996 -0.09766 -0.92401 D43 1.22912 -0.00031 -0.07136 -0.03140 -0.10277 1.12635 D44 -2.93681 -0.00024 -0.06948 -0.03205 -0.10155 -3.03836 Item Value Threshold Converged? Maximum Force 0.005588 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.196632 0.001800 NO RMS Displacement 0.045820 0.001200 NO Predicted change in Energy=-1.269043D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013196 0.471647 0.023605 2 6 0 -0.001832 0.055335 1.473268 3 6 0 1.326709 0.004002 2.160787 4 6 0 1.493923 0.518264 3.453942 5 6 0 2.727242 0.448325 4.081638 6 6 0 3.833349 -0.111578 3.461367 7 6 0 3.678939 -0.607307 2.171633 8 6 0 2.449685 -0.545972 1.527680 9 1 0 2.363378 -0.947312 0.527201 10 1 0 4.531009 -1.047172 1.667010 11 1 0 4.790841 -0.149453 3.962455 12 35 0 2.909954 1.166494 5.855037 13 1 0 0.667146 0.995447 3.959673 14 6 0 -1.118374 -0.269902 2.135423 15 6 0 -2.527207 -0.276274 1.632149 16 1 0 -2.986912 -1.251732 1.803488 17 1 0 -3.136932 0.450141 2.175315 18 1 0 -2.613476 -0.051743 0.573610 19 1 0 -1.014683 -0.592005 3.167091 20 1 0 -0.990018 0.603815 -0.376795 21 1 0 0.552844 1.415871 -0.099757 22 1 0 0.521825 -0.266689 -0.601129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508331 0.000000 3 C 2.551775 1.496776 0.000000 4 C 3.736568 2.524808 1.401669 0.000000 5 C 4.882031 3.795508 2.418385 1.385630 0.000000 6 C 5.172227 4.323079 2.826325 2.422741 1.386253 7 C 4.383588 3.804588 2.430392 2.772277 2.380799 8 C 3.038794 2.524770 1.401560 2.399284 2.754699 9 H 2.791131 2.737620 2.155988 3.386691 3.835912 10 H 5.041649 4.669015 3.408272 3.855854 3.364597 11 H 6.223038 5.404416 3.907655 3.402073 2.151740 12 Br 6.548254 5.377088 4.183962 2.861923 1.922003 13 H 4.024258 2.741086 2.157309 1.080291 2.134998 14 C 2.508012 1.338243 2.460508 3.030477 4.369481 15 C 3.098458 2.552004 3.900087 4.485499 5.842454 16 H 3.890844 3.275389 4.506868 5.092619 6.382141 17 H 3.814921 3.236911 4.485905 4.804617 6.166248 18 H 2.734199 2.764333 4.248211 5.048955 6.409337 19 H 3.474103 2.077006 2.617249 2.758276 3.990074 20 H 1.088221 2.167965 3.488025 4.566380 5.806877 21 H 1.094531 2.152471 2.775302 3.784192 4.811260 22 H 1.092765 2.163571 2.889514 4.243198 5.225267 6 7 8 9 10 6 C 0.000000 7 C 1.390325 0.000000 8 C 2.417100 1.389066 0.000000 9 H 3.386531 2.133181 1.081425 0.000000 10 H 2.140510 1.083581 2.145349 2.451073 0.000000 11 H 1.081349 2.157081 3.400937 4.281369 2.478403 12 Br 2.866319 4.159949 4.676581 5.757843 5.006766 13 H 3.390967 3.851858 3.386445 4.293411 4.935386 14 C 5.128621 4.809300 3.629960 3.894594 5.721808 15 C 6.620410 6.238339 4.985288 5.058559 7.100275 16 H 7.110871 6.707040 5.489148 5.508828 7.521941 17 H 7.110153 6.897413 5.711563 5.909531 7.829280 18 H 7.064296 6.515890 5.175916 5.057003 7.295894 19 H 4.880659 4.798048 3.832966 4.301925 5.762996 20 H 6.205493 5.455315 4.096412 3.803744 6.114297 21 H 5.077048 4.361758 3.177324 3.042325 5.001384 22 H 5.243485 4.215638 2.885563 2.264442 4.671955 11 12 13 14 15 11 H 0.000000 12 Br 2.975117 0.000000 13 H 4.279681 2.941403 0.000000 14 C 6.186387 5.667997 2.849048 0.000000 15 C 7.681161 7.033995 4.151931 1.496040 0.000000 16 H 8.146754 7.552212 4.801155 2.136728 1.091881 17 H 8.148802 7.114658 4.237015 2.143508 1.092919 18 H 8.143570 7.738596 4.829546 2.173059 1.085524 19 H 5.876442 5.071504 2.444737 1.085744 2.177948 20 H 7.267382 7.373068 4.658812 2.662912 2.678314 21 H 6.075560 6.409192 4.082744 3.260496 3.917853 22 H 6.250164 7.031306 4.734451 3.190452 3.779447 16 17 18 19 20 16 H 0.000000 17 H 1.748466 0.000000 18 H 1.758416 1.758224 0.000000 19 H 2.486833 2.563908 3.094215 0.000000 20 H 3.490598 3.338581 1.992145 3.740284 0.000000 21 H 4.823725 4.441062 3.554279 4.142584 1.765392 22 H 4.366203 4.648547 3.355045 4.082422 1.758911 21 22 21 H 0.000000 22 H 1.755945 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.492375 0.783177 0.964876 2 6 0 -2.515549 -0.012908 0.135947 3 6 0 -1.144795 0.569673 -0.012283 4 6 0 -0.000372 -0.231069 0.105130 5 6 0 1.260561 0.321911 -0.050536 6 6 0 1.440720 1.671545 -0.310784 7 6 0 0.310471 2.475027 -0.410570 8 6 0 -0.961148 1.937264 -0.257927 9 1 0 -1.818719 2.589813 -0.348652 10 1 0 0.428183 3.533346 -0.611203 11 1 0 2.432564 2.088207 -0.420115 12 35 0 2.801460 -0.814292 0.119081 13 1 0 -0.094092 -1.280684 0.342939 14 6 0 -2.825686 -1.170727 -0.459170 15 6 0 -4.124888 -1.911793 -0.427068 16 1 0 -4.472689 -2.112002 -1.442526 17 1 0 -4.004640 -2.885793 0.053907 18 1 0 -4.916182 -1.382875 0.094912 19 1 0 -2.059459 -1.645283 -1.064590 20 1 0 -4.424486 0.246495 1.130302 21 1 0 -3.062152 1.021549 1.942672 22 1 0 -3.741049 1.734850 0.488835 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4292988 0.3739326 0.3074438 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.0406980550 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.13D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002621 0.000233 -0.000620 Ang= 0.31 deg. ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2961.93215271 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 0.001098481 0.001769651 -0.000340027 2 6 0.003009877 -0.000070154 0.000644974 3 6 -0.000984148 -0.000104887 -0.001315668 4 6 -0.001281370 -0.000029304 -0.000218953 5 6 0.000366706 -0.000102811 0.000074666 6 6 0.000090975 0.000358495 0.000226869 7 6 -0.000236009 -0.000053415 -0.000316280 8 6 -0.000354966 0.000156061 0.000104324 9 1 -0.000419000 -0.000223582 -0.000712405 10 1 -0.000087680 -0.000070061 -0.000127439 11 1 -0.000114930 -0.000166392 0.000132852 12 35 0.000056230 0.000068009 -0.000013841 13 1 -0.001395636 -0.000282187 -0.000205435 14 6 0.000472557 -0.000121321 0.001821684 15 6 -0.000209622 -0.000348275 0.000421323 16 1 -0.000781741 -0.001602554 0.000155906 17 1 -0.000739453 0.001126252 0.001291321 18 1 -0.000129132 0.000431028 -0.002082359 19 1 0.000910337 0.000401877 0.001191242 20 1 0.000509818 -0.000100721 -0.000119613 21 1 -0.000142331 -0.000533215 -0.000089909 22 1 0.000361036 -0.000502494 -0.000523232 ------------------------------------------------------------------- Cartesian Forces: Max 0.003009877 RMS 0.000785083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004943450 RMS 0.001073413 Search for a local minimum. Step number 13 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.89D-04 DEPred=-1.27D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 2.3798D+00 9.1499D-01 Trust test= 1.49D+00 RLast= 3.05D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00059 0.00174 0.00995 0.01501 0.01642 Eigenvalues --- 0.01852 0.02103 0.02131 0.02204 0.02216 Eigenvalues --- 0.02234 0.02257 0.02280 0.02338 0.03065 Eigenvalues --- 0.06805 0.06858 0.07164 0.07271 0.14089 Eigenvalues --- 0.15914 0.15964 0.15988 0.15999 0.16006 Eigenvalues --- 0.16008 0.16088 0.16149 0.16230 0.16820 Eigenvalues --- 0.17168 0.22001 0.23081 0.23466 0.24051 Eigenvalues --- 0.24575 0.25011 0.25258 0.30074 0.31092 Eigenvalues --- 0.31570 0.31941 0.32172 0.33792 0.34440 Eigenvalues --- 0.34615 0.35234 0.35540 0.35851 0.35904 Eigenvalues --- 0.35964 0.39401 0.41103 0.42614 0.45698 Eigenvalues --- 0.46624 0.47347 0.48299 0.57327 0.87937 RFO step: Lambda=-2.90271074D-04 EMin= 5.92485672D-04 Quartic linear search produced a step of 1.14475. Iteration 1 RMS(Cart)= 0.10277620 RMS(Int)= 0.00358122 Iteration 2 RMS(Cart)= 0.00484013 RMS(Int)= 0.00001410 Iteration 3 RMS(Cart)= 0.00000993 RMS(Int)= 0.00001188 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85033 0.00122 0.00194 0.00253 0.00447 2.85481 R2 2.05644 -0.00044 -0.00088 0.00013 -0.00075 2.05569 R3 2.06836 -0.00052 -0.00111 -0.00162 -0.00273 2.06563 R4 2.06503 0.00081 0.00118 0.00187 0.00304 2.06807 R5 2.82850 -0.00494 -0.00274 -0.00985 -0.01259 2.81591 R6 2.52891 0.00181 0.00141 0.00206 0.00347 2.53239 R7 2.64877 -0.00123 0.00024 0.00056 0.00080 2.64957 R8 2.64856 -0.00099 0.00020 -0.00069 -0.00049 2.64808 R9 2.61846 0.00033 -0.00124 -0.00104 -0.00228 2.61618 R10 2.04145 0.00085 0.00010 0.00096 0.00106 2.04251 R11 2.61964 0.00041 0.00105 0.00135 0.00240 2.62204 R12 3.63206 0.00002 0.00052 0.00038 0.00090 3.63296 R13 2.62733 0.00090 -0.00081 0.00010 -0.00072 2.62662 R14 2.04345 -0.00003 -0.00013 -0.00011 -0.00024 2.04321 R15 2.62495 -0.00026 0.00060 0.00028 0.00089 2.62584 R16 2.04767 0.00002 0.00002 0.00007 0.00008 2.04775 R17 2.04360 0.00078 -0.00020 0.00069 0.00049 2.04409 R18 2.82711 0.00183 -0.00012 0.00382 0.00371 2.83081 R19 2.05176 0.00110 0.00029 0.00121 0.00150 2.05326 R20 2.06336 0.00178 0.00235 0.00513 0.00747 2.07083 R21 2.06532 0.00180 0.00038 0.00507 0.00544 2.07076 R22 2.05134 0.00213 0.00061 0.00765 0.00826 2.05961 A1 1.95839 0.00039 -0.00056 -0.00304 -0.00362 1.95477 A2 1.92980 0.00012 0.00267 0.00319 0.00584 1.93564 A3 1.94724 -0.00005 -0.00136 0.00049 -0.00090 1.94634 A4 1.88418 -0.00011 0.00230 0.00148 0.00378 1.88797 A5 1.87633 -0.00023 -0.00564 -0.00373 -0.00941 1.86692 A6 1.86393 -0.00016 0.00270 0.00170 0.00438 1.86831 A7 2.02872 -0.00084 -0.00225 0.00376 0.00148 2.03020 A8 2.15429 0.00483 -0.00049 -0.00185 -0.00237 2.15191 A9 2.10012 -0.00399 0.00268 -0.00187 0.00078 2.10090 A10 2.11423 -0.00278 0.00494 -0.00288 0.00206 2.11629 A11 2.11431 0.00079 -0.00315 0.00127 -0.00188 2.11243 A12 2.05458 0.00200 -0.00184 0.00165 -0.00019 2.05439 A13 2.10087 -0.00084 0.00075 -0.00100 -0.00025 2.10062 A14 2.09747 -0.00063 0.00330 -0.00189 0.00140 2.09888 A15 2.08452 0.00147 -0.00417 0.00292 -0.00126 2.08326 A16 2.12692 -0.00034 0.00107 0.00016 0.00123 2.12815 A17 2.07571 0.00023 -0.00047 0.00052 0.00005 2.07576 A18 2.08050 0.00010 -0.00063 -0.00071 -0.00135 2.07914 A19 2.06062 0.00026 -0.00150 0.00003 -0.00148 2.05914 A20 2.10985 -0.00021 0.00023 -0.00068 -0.00045 2.10940 A21 2.11264 -0.00005 0.00126 0.00068 0.00194 2.11458 A22 2.10899 -0.00017 0.00031 0.00015 0.00046 2.10945 A23 2.08221 0.00025 0.00100 0.00097 0.00197 2.08418 A24 2.09198 -0.00009 -0.00131 -0.00112 -0.00243 2.08955 A25 2.11410 -0.00091 0.00112 -0.00101 0.00011 2.11421 A26 2.09392 0.00009 0.00092 0.00037 0.00129 2.09521 A27 2.07502 0.00083 -0.00202 0.00063 -0.00139 2.07363 A28 2.23990 0.00179 0.00831 -0.00340 0.00488 2.24478 A29 2.05169 -0.00180 0.00047 -0.00041 0.00003 2.05172 A30 1.99141 0.00001 -0.00896 0.00390 -0.00509 1.98632 A31 1.92570 0.00018 0.00176 0.00093 0.00268 1.92837 A32 1.93408 -0.00061 -0.00542 -0.00224 -0.00766 1.92642 A33 1.98450 0.00007 0.00675 -0.00430 0.00244 1.98694 A34 1.85555 0.00011 -0.00291 0.00292 0.00001 1.85555 A35 1.88005 -0.00006 -0.00117 0.00129 0.00010 1.88014 A36 1.87844 0.00033 0.00047 0.00198 0.00246 1.88090 D1 -3.02041 0.00000 0.04846 0.03939 0.08787 -2.93254 D2 0.13291 -0.00015 0.06028 0.03574 0.09602 0.22893 D3 -0.91575 0.00021 0.05287 0.04144 0.09431 -0.82144 D4 2.23756 0.00006 0.06468 0.03780 0.10246 2.34002 D5 1.15593 0.00005 0.05712 0.04598 0.10309 1.25902 D6 -1.97394 -0.00010 0.06893 0.04233 0.11124 -1.86270 D7 2.38000 0.00053 0.05352 0.08971 0.14324 2.52324 D8 -0.74863 0.00029 0.05818 0.08599 0.14418 -0.60444 D9 -0.77293 0.00074 0.04210 0.09324 0.13532 -0.63761 D10 2.38163 0.00050 0.04676 0.08951 0.13627 2.51790 D11 -0.01728 0.00016 -0.00789 -0.00494 -0.01282 -0.03010 D12 3.10214 0.00038 -0.02161 0.00011 -0.02153 3.08062 D13 3.13650 -0.00002 0.00438 -0.00877 -0.00436 3.13214 D14 -0.02726 0.00020 -0.00933 -0.00372 -0.01307 -0.04033 D15 3.12835 -0.00009 0.00113 -0.00387 -0.00273 3.12562 D16 -0.04049 0.00012 -0.00431 -0.00267 -0.00698 -0.04747 D17 -0.02578 0.00014 -0.00338 -0.00027 -0.00365 -0.02944 D18 3.08857 0.00035 -0.00882 0.00093 -0.00791 3.08066 D19 -3.12867 0.00009 -0.00112 0.00472 0.00361 -3.12507 D20 -0.00567 0.00009 0.00030 0.00441 0.00472 -0.00095 D21 0.02546 -0.00011 0.00335 0.00115 0.00450 0.02996 D22 -3.13472 -0.00011 0.00477 0.00084 0.00561 -3.12911 D23 0.01193 -0.00009 0.00090 -0.00073 0.00018 0.01211 D24 -3.14159 -0.00004 -0.00183 -0.00360 -0.00543 3.13617 D25 -3.10262 -0.00026 0.00621 -0.00185 0.00435 -3.09827 D26 0.02704 -0.00021 0.00348 -0.00472 -0.00125 0.02579 D27 0.00323 -0.00003 0.00174 0.00080 0.00253 0.00576 D28 3.13134 0.00014 0.00055 0.00289 0.00344 3.13478 D29 -3.12640 -0.00008 0.00448 0.00367 0.00814 -3.11826 D30 0.00171 0.00009 0.00329 0.00576 0.00905 0.01076 D31 -0.00372 0.00006 -0.00178 0.00009 -0.00169 -0.00541 D32 3.13911 0.00011 -0.00267 0.00013 -0.00254 3.13656 D33 -3.13182 -0.00011 -0.00058 -0.00200 -0.00258 -3.13440 D34 0.01101 -0.00006 -0.00147 -0.00196 -0.00344 0.00758 D35 -0.01099 0.00003 -0.00080 -0.00107 -0.00186 -0.01285 D36 -3.13419 0.00004 -0.00224 -0.00076 -0.00299 -3.13718 D37 3.12936 -0.00001 0.00010 -0.00110 -0.00100 3.12836 D38 0.00615 -0.00001 -0.00134 -0.00079 -0.00213 0.00403 D39 2.19605 0.00006 -0.12508 0.02752 -0.09754 2.09852 D40 -2.03678 -0.00006 -0.13093 0.03032 -0.10058 -2.13736 D41 0.08170 -0.00004 -0.12953 0.02817 -0.10136 -0.01966 D42 -0.92401 -0.00013 -0.11180 0.02266 -0.08915 -1.01316 D43 1.12635 -0.00026 -0.11764 0.02546 -0.09219 1.03415 D44 -3.03836 -0.00023 -0.11625 0.02331 -0.09297 -3.13133 Item Value Threshold Converged? Maximum Force 0.004943 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.408830 0.001800 NO RMS Displacement 0.102964 0.001200 NO Predicted change in Energy=-2.583504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028302 0.356556 -0.007497 2 6 0 0.005114 0.045061 1.470557 3 6 0 1.326261 0.007747 2.158755 4 6 0 1.471298 0.454901 3.479697 5 6 0 2.703675 0.394275 4.107554 6 6 0 3.832782 -0.090152 3.462829 7 6 0 3.699984 -0.515065 2.146104 8 6 0 2.470873 -0.461102 1.500207 9 1 0 2.404424 -0.804254 0.476551 10 1 0 4.567852 -0.893246 1.618824 11 1 0 4.788211 -0.123880 3.967856 12 35 0 2.858052 1.026919 5.916384 13 1 0 0.627857 0.877219 4.007419 14 6 0 -1.120682 -0.211290 2.150766 15 6 0 -2.533589 -0.214207 1.653076 16 1 0 -2.988437 -1.200934 1.795697 17 1 0 -3.142473 0.491608 2.229151 18 1 0 -2.630009 0.046408 0.599199 19 1 0 -1.024297 -0.481008 3.198873 20 1 0 -0.965420 0.571741 -0.394248 21 1 0 0.668608 1.217935 -0.214551 22 1 0 0.422220 -0.483032 -0.588512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510698 0.000000 3 C 2.549316 1.490113 0.000000 4 C 3.775239 2.520775 1.402094 0.000000 5 C 4.908430 3.789186 2.417538 1.384425 0.000000 6 C 5.168828 4.317230 2.827162 2.423629 1.387525 7 C 4.344994 3.797653 2.430649 2.772426 2.380508 8 C 2.984609 2.517350 1.401301 2.399290 2.753929 9 H 2.688446 2.732411 2.156755 3.387489 3.835388 10 H 4.981410 4.660578 3.407526 3.856034 3.365508 11 H 6.220208 5.398432 3.908359 3.402235 2.152509 12 Br 6.599184 5.372958 4.183882 2.861422 1.922482 13 H 4.092689 2.741526 2.159006 1.080849 2.133608 14 C 2.510121 1.340081 2.456739 2.988014 4.338367 15 C 3.105890 2.558426 3.899155 4.452344 5.815810 16 H 3.844216 3.258767 4.495479 5.046472 6.347402 17 H 3.882607 3.268359 4.495404 4.780386 6.141279 18 H 2.744246 2.775453 4.252738 5.028405 6.393571 19 H 3.477108 2.079306 2.616457 2.680071 3.935682 20 H 1.087826 2.167216 3.476739 4.578067 5.810333 21 H 1.093086 2.157648 2.744019 3.856682 4.847731 22 H 1.094376 2.166246 2.933535 4.304719 5.294123 6 7 8 9 10 6 C 0.000000 7 C 1.389946 0.000000 8 C 2.417496 1.389535 0.000000 9 H 3.386444 2.132959 1.081684 0.000000 10 H 2.141411 1.083624 2.144327 2.448087 0.000000 11 H 1.081219 2.157787 3.401921 4.281888 2.481619 12 Br 2.866685 4.159516 4.676188 5.757669 5.007941 13 H 3.391745 3.852390 3.387318 4.295413 4.935939 14 C 5.125719 4.830229 3.658538 3.947274 5.753907 15 C 6.619764 6.260273 5.012880 5.110414 7.133914 16 H 7.109303 6.732619 5.517131 5.566008 7.564619 17 H 7.107362 6.916610 5.740093 5.959775 7.857444 18 H 7.070127 6.540411 5.204650 5.107267 7.330198 19 H 4.879924 4.840279 3.886139 4.389948 5.825687 20 H 6.191760 5.422226 4.057565 3.742660 6.067599 21 H 5.024560 4.214880 3.001285 2.753166 4.798172 22 H 5.310334 4.268827 2.925783 2.273032 4.714539 11 12 13 14 15 11 H 0.000000 12 Br 2.974326 0.000000 13 H 4.279289 2.939443 0.000000 14 C 6.182595 5.616348 2.772977 0.000000 15 C 7.679526 6.984696 4.090095 1.498002 0.000000 16 H 8.145832 7.491650 4.721018 2.143356 1.095836 17 H 8.142338 7.063182 4.186444 2.141926 1.095800 18 H 8.149039 7.704068 4.787473 2.179871 1.089897 19 H 5.874021 4.973061 2.286513 1.086539 2.176840 20 H 7.253697 7.392577 4.691111 2.667272 2.695997 21 H 6.021970 6.512949 4.235891 3.292258 3.974056 22 H 6.320708 7.108227 4.797410 3.155635 3.719379 16 17 18 19 20 16 H 0.000000 17 H 1.753941 0.000000 18 H 1.765203 1.765663 0.000000 19 H 2.518936 2.524483 3.100772 0.000000 20 H 3.468549 3.410015 2.008424 3.744632 0.000000 21 H 4.823484 4.585146 3.593819 4.171785 1.766326 22 H 4.222844 4.647169 3.317690 4.054219 1.753805 21 22 21 H 0.000000 22 H 1.758932 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.550692 0.853093 0.795264 2 6 0 -2.514689 -0.009897 0.113974 3 6 0 -1.148711 0.572203 -0.011337 4 6 0 -0.003705 -0.230599 0.090334 5 6 0 1.256050 0.326681 -0.047834 6 6 0 1.437520 1.683433 -0.274809 7 6 0 0.307026 2.488076 -0.355309 8 6 0 -0.965036 1.945848 -0.218718 9 1 0 -1.821925 2.601991 -0.291226 10 1 0 0.422031 3.551773 -0.527253 11 1 0 2.429789 2.101326 -0.373817 12 35 0 2.798287 -0.810479 0.108073 13 1 0 -0.095714 -1.285641 0.306337 14 6 0 -2.781177 -1.225870 -0.382222 15 6 0 -4.071425 -1.986314 -0.350669 16 1 0 -4.412754 -2.204976 -1.368774 17 1 0 -3.931333 -2.955150 0.141782 18 1 0 -4.877741 -1.464731 0.164773 19 1 0 -1.980569 -1.741948 -0.904961 20 1 0 -4.452142 0.293959 1.036347 21 1 0 -3.155746 1.278896 1.721301 22 1 0 -3.854904 1.691351 0.160884 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4230670 0.3776348 0.3065462 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.5202036043 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.13D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999975 0.006568 0.001308 -0.002479 Ang= 0.82 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) = -2961.93240948 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0016 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 0.000200462 0.000155904 -0.000096778 2 6 0.000407520 0.000407084 -0.000473783 3 6 0.000160618 -0.000426011 -0.000792391 4 6 -0.000703885 0.000418759 0.000465318 5 6 0.000778621 0.000012918 0.000080825 6 6 -0.000453651 0.000228947 0.000260161 7 6 -0.000210753 -0.000098428 -0.000373396 8 6 0.000329753 -0.000209558 0.000217498 9 1 -0.000372268 -0.000084987 -0.000262122 10 1 0.000042681 -0.000003619 0.000067544 11 1 0.000007466 -0.000042203 0.000010748 12 35 0.000014074 -0.000071169 -0.000021278 13 1 -0.000733184 -0.000384872 -0.000430888 14 6 -0.000373921 -0.000754043 0.000925925 15 6 -0.000652896 0.000029112 -0.000481284 16 1 0.000212399 0.000408381 -0.000149415 17 1 0.000119259 -0.000274659 -0.000040576 18 1 0.000219424 -0.000223268 0.000650273 19 1 0.000688392 0.000668616 0.000420987 20 1 0.000087870 0.000393735 -0.000053990 21 1 -0.000174391 -0.000097074 -0.000068458 22 1 0.000406411 -0.000053566 0.000145078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000925925 RMS 0.000376450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002234777 RMS 0.000479015 Search for a local minimum. Step number 14 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 14 DE= -2.57D-04 DEPred=-2.58D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.41D-01 DXNew= 2.3798D+00 1.3232D+00 Trust test= 9.94D-01 RLast= 4.41D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00062 0.00224 0.00982 0.01494 0.01645 Eigenvalues --- 0.01853 0.02102 0.02131 0.02205 0.02219 Eigenvalues --- 0.02235 0.02258 0.02281 0.02338 0.03123 Eigenvalues --- 0.06800 0.06977 0.07155 0.07300 0.14202 Eigenvalues --- 0.15905 0.15952 0.15989 0.15999 0.16003 Eigenvalues --- 0.16010 0.16095 0.16138 0.16254 0.16600 Eigenvalues --- 0.17170 0.22004 0.23050 0.23515 0.23864 Eigenvalues --- 0.24935 0.25009 0.25896 0.30102 0.30976 Eigenvalues --- 0.31765 0.31932 0.32175 0.33699 0.34410 Eigenvalues --- 0.34632 0.35091 0.35540 0.35851 0.35888 Eigenvalues --- 0.35928 0.37947 0.40983 0.42600 0.45698 Eigenvalues --- 0.46563 0.47392 0.48359 0.54795 0.75003 RFO step: Lambda=-8.34844122D-05 EMin= 6.16948210D-04 Quartic linear search produced a step of 0.04780. Iteration 1 RMS(Cart)= 0.02003224 RMS(Int)= 0.00036711 Iteration 2 RMS(Cart)= 0.00038621 RMS(Int)= 0.00000360 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85481 0.00016 0.00021 -0.00035 -0.00014 2.85467 R2 2.05569 0.00002 -0.00004 0.00028 0.00025 2.05594 R3 2.06563 -0.00017 -0.00013 -0.00053 -0.00066 2.06497 R4 2.06807 0.00011 0.00015 0.00020 0.00034 2.06841 R5 2.81591 -0.00135 -0.00060 -0.00148 -0.00208 2.81383 R6 2.53239 0.00052 0.00017 0.00062 0.00078 2.53317 R7 2.64957 -0.00022 0.00004 0.00010 0.00014 2.64972 R8 2.64808 -0.00030 -0.00002 -0.00044 -0.00046 2.64761 R9 2.61618 0.00038 -0.00011 0.00072 0.00061 2.61680 R10 2.04251 0.00021 0.00005 0.00006 0.00011 2.04262 R11 2.62204 -0.00013 0.00011 -0.00052 -0.00041 2.62164 R12 3.63296 -0.00004 0.00004 -0.00032 -0.00028 3.63269 R13 2.62662 0.00051 -0.00003 0.00079 0.00076 2.62738 R14 2.04321 0.00001 -0.00001 0.00004 0.00003 2.04324 R15 2.62584 -0.00021 0.00004 -0.00045 -0.00041 2.62543 R16 2.04775 0.00000 0.00000 -0.00001 -0.00001 2.04774 R17 2.04409 0.00030 0.00002 0.00063 0.00065 2.04473 R18 2.83081 0.00010 0.00018 -0.00086 -0.00068 2.83013 R19 2.05326 0.00030 0.00007 0.00021 0.00028 2.05354 R20 2.07083 -0.00048 0.00036 -0.00260 -0.00225 2.06858 R21 2.07076 -0.00026 0.00026 -0.00220 -0.00194 2.06882 R22 2.05961 -0.00070 0.00039 -0.00397 -0.00357 2.05603 A1 1.95477 0.00029 -0.00017 0.00191 0.00174 1.95651 A2 1.93564 0.00004 0.00028 -0.00118 -0.00090 1.93474 A3 1.94634 -0.00029 -0.00004 -0.00144 -0.00149 1.94485 A4 1.88797 -0.00028 0.00018 -0.00143 -0.00125 1.88672 A5 1.86692 0.00029 -0.00045 0.00290 0.00245 1.86937 A6 1.86831 -0.00006 0.00021 -0.00075 -0.00054 1.86777 A7 2.03020 0.00006 0.00007 -0.00046 -0.00039 2.02981 A8 2.15191 0.00218 -0.00011 0.00569 0.00557 2.15748 A9 2.10090 -0.00223 0.00004 -0.00532 -0.00529 2.09561 A10 2.11629 -0.00176 0.00010 -0.00414 -0.00404 2.11225 A11 2.11243 0.00088 -0.00009 0.00187 0.00178 2.11421 A12 2.05439 0.00088 -0.00001 0.00230 0.00229 2.05668 A13 2.10062 -0.00039 -0.00001 -0.00113 -0.00114 2.09948 A14 2.09888 -0.00065 0.00007 -0.00373 -0.00366 2.09521 A15 2.08326 0.00104 -0.00006 0.00492 0.00486 2.08813 A16 2.12815 -0.00028 0.00006 -0.00089 -0.00083 2.12732 A17 2.07576 0.00020 0.00000 0.00062 0.00062 2.07638 A18 2.07914 0.00009 -0.00006 0.00032 0.00025 2.07939 A19 2.05914 0.00034 -0.00007 0.00142 0.00135 2.06049 A20 2.10940 -0.00016 -0.00002 -0.00058 -0.00060 2.10879 A21 2.11458 -0.00018 0.00009 -0.00083 -0.00074 2.11384 A22 2.10945 -0.00008 0.00002 -0.00027 -0.00025 2.10921 A23 2.08418 -0.00004 0.00009 -0.00058 -0.00048 2.08370 A24 2.08955 0.00012 -0.00012 0.00084 0.00073 2.09028 A25 2.11421 -0.00046 0.00001 -0.00140 -0.00140 2.11281 A26 2.09521 -0.00012 0.00006 -0.00151 -0.00145 2.09376 A27 2.07363 0.00059 -0.00007 0.00290 0.00283 2.07646 A28 2.24478 0.00035 0.00023 0.00097 0.00119 2.24598 A29 2.05172 -0.00091 0.00000 -0.00374 -0.00374 2.04797 A30 1.98632 0.00057 -0.00024 0.00291 0.00266 1.98899 A31 1.92837 0.00003 0.00013 0.00071 0.00083 1.92921 A32 1.92642 0.00006 -0.00037 0.00061 0.00024 1.92666 A33 1.98694 -0.00022 0.00012 -0.00074 -0.00062 1.98631 A34 1.85555 -0.00002 0.00000 -0.00073 -0.00073 1.85483 A35 1.88014 0.00001 0.00000 -0.00102 -0.00102 1.87912 A36 1.88090 0.00015 0.00012 0.00115 0.00127 1.88217 D1 -2.93254 0.00015 0.00420 0.00972 0.01391 -2.91863 D2 0.22893 0.00014 0.00459 0.01498 0.01958 0.24851 D3 -0.82144 0.00002 0.00451 0.00838 0.01288 -0.80856 D4 2.34002 0.00001 0.00490 0.01364 0.01855 2.35857 D5 1.25902 -0.00021 0.00493 0.00570 0.01062 1.26964 D6 -1.86270 -0.00023 0.00532 0.01096 0.01628 -1.84641 D7 2.52324 0.00015 0.00685 -0.01430 -0.00746 2.51577 D8 -0.60444 -0.00002 0.00689 -0.01732 -0.01043 -0.61488 D9 -0.63761 0.00022 0.00647 -0.01927 -0.01279 -0.65040 D10 2.51790 0.00005 0.00651 -0.02228 -0.01576 2.50214 D11 -0.03010 0.00024 -0.00061 0.00063 0.00002 -0.03007 D12 3.08062 0.00045 -0.00103 0.00648 0.00544 3.08606 D13 3.13214 0.00020 -0.00021 0.00604 0.00583 3.13798 D14 -0.04033 0.00041 -0.00062 0.01188 0.01125 -0.02908 D15 3.12562 -0.00006 -0.00013 -0.00171 -0.00184 3.12378 D16 -0.04747 0.00011 -0.00033 0.00102 0.00068 -0.04679 D17 -0.02944 0.00011 -0.00017 0.00121 0.00103 -0.02840 D18 3.08066 0.00028 -0.00038 0.00394 0.00355 3.08421 D19 -3.12507 0.00004 0.00017 0.00189 0.00206 -3.12301 D20 -0.00095 0.00004 0.00023 0.00087 0.00110 0.00015 D21 0.02996 -0.00010 0.00022 -0.00098 -0.00077 0.02919 D22 -3.12911 -0.00010 0.00027 -0.00199 -0.00173 -3.13083 D23 0.01211 -0.00006 0.00001 -0.00058 -0.00057 0.01154 D24 3.13617 0.00006 -0.00026 0.00219 0.00193 3.13810 D25 -3.09827 -0.00019 0.00021 -0.00313 -0.00293 -3.10119 D26 0.02579 -0.00008 -0.00006 -0.00036 -0.00043 0.02536 D27 0.00576 -0.00003 0.00012 -0.00037 -0.00025 0.00550 D28 3.13478 0.00006 0.00016 0.00069 0.00085 3.13563 D29 -3.11826 -0.00015 0.00039 -0.00315 -0.00277 -3.12103 D30 0.01076 -0.00005 0.00043 -0.00209 -0.00166 0.00910 D31 -0.00541 0.00004 -0.00008 0.00061 0.00053 -0.00488 D32 3.13656 0.00007 -0.00012 0.00109 0.00097 3.13753 D33 -3.13440 -0.00005 -0.00012 -0.00045 -0.00058 -3.13497 D34 0.00758 -0.00002 -0.00016 0.00002 -0.00014 0.00744 D35 -0.01285 0.00003 -0.00009 0.00009 0.00001 -0.01285 D36 -3.13718 0.00004 -0.00014 0.00114 0.00100 -3.13619 D37 3.12836 0.00000 -0.00005 -0.00039 -0.00043 3.12792 D38 0.00403 0.00002 -0.00010 0.00066 0.00056 0.00459 D39 2.09852 -0.00001 -0.00466 -0.04058 -0.04524 2.05328 D40 -2.13736 0.00002 -0.00481 -0.04067 -0.04547 -2.18284 D41 -0.01966 0.00011 -0.00484 -0.03925 -0.04409 -0.06375 D42 -1.01316 -0.00019 -0.00426 -0.04615 -0.05041 -1.06357 D43 1.03415 -0.00016 -0.00441 -0.04624 -0.05065 0.98350 D44 -3.13133 -0.00008 -0.00444 -0.04482 -0.04926 3.10259 Item Value Threshold Converged? Maximum Force 0.002235 0.000450 NO RMS Force 0.000479 0.000300 NO Maximum Displacement 0.087946 0.001800 NO RMS Displacement 0.020021 0.001200 NO Predicted change in Energy=-4.363786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030361 0.364892 -0.011662 2 6 0 0.006470 0.051514 1.465906 3 6 0 1.326736 0.011539 2.153266 4 6 0 1.468975 0.466347 3.471976 5 6 0 2.699494 0.402683 4.103879 6 6 0 3.826761 -0.092684 3.464731 7 6 0 3.695781 -0.526102 2.150175 8 6 0 2.469249 -0.469101 1.500114 9 1 0 2.400693 -0.819220 0.478596 10 1 0 4.563308 -0.913493 1.629065 11 1 0 4.780504 -0.129455 3.972761 12 35 0 2.852678 1.042192 5.910239 13 1 0 0.622800 0.893687 3.991336 14 6 0 -1.115531 -0.211243 2.150742 15 6 0 -2.530646 -0.221691 1.660568 16 1 0 -2.964831 -1.221399 1.762155 17 1 0 -3.150021 0.445069 2.269118 18 1 0 -2.637547 0.080618 0.620886 19 1 0 -1.009781 -0.475726 3.199434 20 1 0 -0.960434 0.595901 -0.397159 21 1 0 0.682191 1.217306 -0.218007 22 1 0 0.413397 -0.479434 -0.593427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510624 0.000000 3 C 2.548011 1.489014 0.000000 4 C 3.770363 2.517006 1.402169 0.000000 5 C 4.905444 3.786106 2.417095 1.384750 0.000000 6 C 5.167914 4.314014 2.825054 2.423164 1.387310 7 C 4.347725 3.796430 2.429289 2.773226 2.381636 8 C 2.988174 2.517437 1.401056 2.400802 2.755469 9 H 2.694615 2.732264 2.155937 3.388378 3.837317 10 H 4.987371 4.660755 3.406739 3.856836 3.366130 11 H 6.219635 5.395226 3.906271 3.401763 2.151967 12 Br 6.594932 5.369771 4.183969 2.862056 1.922336 13 H 4.081005 2.732565 2.156899 1.080910 2.136915 14 C 2.514158 1.340495 2.452408 2.980681 4.329673 15 C 3.114352 2.559197 3.895708 4.444272 5.806373 16 H 3.825431 3.246029 4.482260 5.042877 6.340812 17 H 3.914488 3.280773 4.499191 4.773096 6.130658 18 H 2.756567 2.775921 4.250706 5.014083 6.381142 19 H 3.478458 2.077466 2.605994 2.665710 3.917696 20 H 1.087956 2.168473 3.475240 4.570451 5.804460 21 H 1.092735 2.156672 2.737197 3.846939 4.838576 22 H 1.094557 2.165260 2.935909 4.305374 5.298023 6 7 8 9 10 6 C 0.000000 7 C 1.390347 0.000000 8 C 2.417488 1.389320 0.000000 9 H 3.387997 2.134794 1.082027 0.000000 10 H 2.141471 1.083619 2.144574 2.451402 0.000000 11 H 1.081236 2.157724 3.401652 4.283510 2.480887 12 Br 2.866582 4.160344 4.677631 5.759505 5.007936 13 H 3.393465 3.853426 3.387145 4.293518 4.936986 14 C 5.115357 4.821604 3.652459 3.940754 5.745826 15 C 6.609710 6.253061 5.008583 5.106095 7.127676 16 H 7.092143 6.708037 5.492162 5.531557 7.535609 17 H 7.098884 6.915369 5.744847 5.967816 7.858169 18 H 7.064331 6.543538 5.211008 5.119944 7.338733 19 H 4.858935 4.821390 3.871871 4.376332 5.806637 20 H 6.189150 5.424771 4.061601 3.750559 6.074174 21 H 5.016668 4.210639 2.998247 2.754259 4.797401 22 H 5.316886 4.278267 2.934203 2.283426 4.727541 11 12 13 14 15 11 H 0.000000 12 Br 2.973734 0.000000 13 H 4.281783 2.945607 0.000000 14 C 6.171683 5.608173 2.762328 0.000000 15 C 7.668614 6.974044 4.076858 1.497641 0.000000 16 H 8.128304 7.494923 4.723764 2.142738 1.094648 17 H 8.131771 7.046043 4.171507 2.141006 1.094773 18 H 8.142891 7.684040 4.759294 2.177654 1.088007 19 H 5.851952 4.956928 2.273263 1.086687 2.178456 20 H 7.251256 7.383920 4.674847 2.677188 2.714454 21 H 6.014355 6.503621 4.222182 3.299019 3.990248 22 H 6.328047 7.110775 4.790550 3.152779 3.716762 16 17 18 19 20 16 H 0.000000 17 H 1.751691 0.000000 18 H 1.762061 1.764121 0.000000 19 H 2.538508 2.508780 3.099686 0.000000 20 H 3.461622 3.453415 2.028458 3.753172 0.000000 21 H 4.813429 4.633357 3.607834 4.172293 1.765349 22 H 4.184699 4.663349 3.331138 4.051080 1.755642 21 22 21 H 0.000000 22 H 1.758441 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.548251 0.848450 0.809701 2 6 0 -2.513606 -0.010358 0.121264 3 6 0 -1.150359 0.574613 -0.007299 4 6 0 -0.006262 -0.229318 0.096700 5 6 0 1.253710 0.327061 -0.046280 6 6 0 1.433974 1.682472 -0.280795 7 6 0 0.303617 2.487672 -0.364517 8 6 0 -0.968307 1.946950 -0.222953 9 1 0 -1.827162 2.600729 -0.298597 10 1 0 0.419644 3.550122 -0.543316 11 1 0 2.426083 2.099707 -0.384264 12 35 0 2.796381 -0.809312 0.109275 13 1 0 -0.103490 -1.283300 0.315871 14 6 0 -2.774514 -1.223462 -0.385916 15 6 0 -4.060608 -1.990533 -0.363694 16 1 0 -4.422957 -2.162216 -1.382262 17 1 0 -3.906789 -2.980316 0.078117 18 1 0 -4.856311 -1.497834 0.191161 19 1 0 -1.966969 -1.730884 -0.906765 20 1 0 -4.443065 0.285101 1.065811 21 1 0 -3.145274 1.281690 1.728386 22 1 0 -3.863428 1.681846 0.173958 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4204777 0.3782988 0.3071539 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.7218177520 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000463 -0.000028 -0.000420 Ang= -0.07 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) = -2961.93245687 A.U. after 10 cycles NFock= 10 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 0.000012456 -0.000011784 0.000059803 2 6 -0.000154070 -0.000164815 -0.000341058 3 6 0.000312544 -0.000081996 -0.000193351 4 6 -0.000212324 0.000203868 0.000154444 5 6 0.000267875 -0.000007723 0.000044787 6 6 -0.000204732 0.000105109 0.000071410 7 6 -0.000075038 -0.000027913 -0.000175277 8 6 0.000104316 -0.000103052 0.000109662 9 1 -0.000140468 -0.000036242 -0.000084599 10 1 0.000031106 -0.000004174 0.000048210 11 1 0.000016273 -0.000033829 -0.000002867 12 35 0.000007053 -0.000014434 -0.000025878 13 1 -0.000319802 -0.000223907 -0.000132987 14 6 0.000037123 -0.000001155 0.000666206 15 6 -0.000050854 0.000110860 0.000203983 16 1 -0.000101012 -0.000430023 0.000015329 17 1 -0.000094421 0.000149818 0.000157252 18 1 0.000205926 0.000185919 -0.000691466 19 1 0.000346921 0.000185799 0.000137049 20 1 -0.000109198 0.000101215 0.000001347 21 1 -0.000051371 0.000061686 -0.000063443 22 1 0.000171695 0.000036772 0.000041444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000691466 RMS 0.000189775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000692523 RMS 0.000192161 Search for a local minimum. Step number 15 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 DE= -4.74D-05 DEPred=-4.36D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.3798D+00 3.8049D-01 Trust test= 1.09D+00 RLast= 1.27D-01 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00082 0.00224 0.01008 0.01539 0.01643 Eigenvalues --- 0.01854 0.02106 0.02133 0.02205 0.02217 Eigenvalues --- 0.02235 0.02258 0.02290 0.02322 0.02948 Eigenvalues --- 0.06794 0.06922 0.07122 0.07253 0.13538 Eigenvalues --- 0.14549 0.15943 0.15987 0.15991 0.16000 Eigenvalues --- 0.16012 0.16018 0.16114 0.16161 0.16279 Eigenvalues --- 0.17168 0.21644 0.22041 0.23473 0.23558 Eigenvalues --- 0.24935 0.24985 0.27180 0.29964 0.30284 Eigenvalues --- 0.31654 0.31974 0.32204 0.33935 0.34458 Eigenvalues --- 0.34687 0.34978 0.35540 0.35828 0.35857 Eigenvalues --- 0.35918 0.36823 0.41059 0.42619 0.45701 Eigenvalues --- 0.46573 0.47367 0.48322 0.53052 0.73842 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 RFO step: Lambda=-2.79451176D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.64231 0.35769 Iteration 1 RMS(Cart)= 0.00884070 RMS(Int)= 0.00008289 Iteration 2 RMS(Cart)= 0.00008637 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85467 0.00000 0.00005 -0.00008 -0.00003 2.85463 R2 2.05594 0.00012 -0.00009 0.00056 0.00047 2.05641 R3 2.06497 0.00003 0.00024 -0.00026 -0.00002 2.06495 R4 2.06841 0.00001 -0.00012 0.00029 0.00017 2.06858 R5 2.81383 -0.00027 0.00074 -0.00215 -0.00141 2.81242 R6 2.53317 -0.00008 -0.00028 0.00056 0.00028 2.53345 R7 2.64972 -0.00010 -0.00005 0.00022 0.00017 2.64988 R8 2.64761 -0.00013 0.00017 -0.00059 -0.00043 2.64719 R9 2.61680 0.00012 -0.00022 0.00039 0.00017 2.61697 R10 2.04262 0.00010 -0.00004 0.00027 0.00023 2.04286 R11 2.62164 -0.00004 0.00014 -0.00017 -0.00003 2.62161 R12 3.63269 -0.00003 0.00010 -0.00030 -0.00020 3.63249 R13 2.62738 0.00017 -0.00027 0.00065 0.00038 2.62776 R14 2.04324 0.00001 -0.00001 0.00006 0.00004 2.04328 R15 2.62543 -0.00010 0.00015 -0.00035 -0.00021 2.62523 R16 2.04774 0.00000 0.00000 0.00001 0.00001 2.04776 R17 2.04473 0.00010 -0.00023 0.00068 0.00045 2.04518 R18 2.83013 0.00014 0.00024 0.00070 0.00095 2.83108 R19 2.05354 0.00012 -0.00010 0.00036 0.00026 2.05380 R20 2.06858 0.00043 0.00080 0.00041 0.00122 2.06980 R21 2.06882 0.00023 0.00069 0.00017 0.00086 2.06968 R22 2.05603 0.00069 0.00128 0.00097 0.00225 2.05828 A1 1.95651 -0.00003 -0.00062 0.00057 -0.00005 1.95646 A2 1.93474 0.00007 0.00032 -0.00047 -0.00015 1.93459 A3 1.94485 -0.00004 0.00053 -0.00047 0.00006 1.94491 A4 1.88672 -0.00007 0.00045 -0.00156 -0.00111 1.88561 A5 1.86937 0.00012 -0.00088 0.00278 0.00191 1.87128 A6 1.86777 -0.00005 0.00019 -0.00085 -0.00065 1.86711 A7 2.02981 0.00023 0.00014 0.00099 0.00113 2.03094 A8 2.15748 0.00033 -0.00199 0.00316 0.00116 2.15865 A9 2.09561 -0.00056 0.00189 -0.00413 -0.00224 2.09337 A10 2.11225 -0.00067 0.00144 -0.00442 -0.00298 2.10927 A11 2.11421 0.00032 -0.00064 0.00201 0.00137 2.11557 A12 2.05668 0.00034 -0.00082 0.00246 0.00164 2.05831 A13 2.09948 -0.00016 0.00041 -0.00124 -0.00084 2.09865 A14 2.09521 -0.00025 0.00131 -0.00382 -0.00251 2.09270 A15 2.08813 0.00041 -0.00174 0.00518 0.00343 2.09156 A16 2.12732 -0.00012 0.00030 -0.00084 -0.00054 2.12678 A17 2.07638 0.00008 -0.00022 0.00070 0.00048 2.07686 A18 2.07939 0.00004 -0.00009 0.00017 0.00008 2.07948 A19 2.06049 0.00015 -0.00048 0.00145 0.00096 2.06146 A20 2.10879 -0.00005 0.00022 -0.00056 -0.00034 2.10845 A21 2.11384 -0.00010 0.00026 -0.00087 -0.00060 2.11324 A22 2.10921 -0.00005 0.00009 -0.00035 -0.00027 2.10894 A23 2.08370 -0.00003 0.00017 -0.00052 -0.00035 2.08335 A24 2.09028 0.00008 -0.00026 0.00087 0.00061 2.09090 A25 2.11281 -0.00017 0.00050 -0.00140 -0.00090 2.11191 A26 2.09376 -0.00005 0.00052 -0.00140 -0.00088 2.09289 A27 2.07646 0.00022 -0.00101 0.00279 0.00178 2.07824 A28 2.24598 -0.00061 -0.00043 -0.00354 -0.00397 2.24201 A29 2.04797 -0.00006 0.00134 -0.00255 -0.00121 2.04676 A30 1.98899 0.00067 -0.00095 0.00616 0.00521 1.99419 A31 1.92921 -0.00001 -0.00030 0.00025 -0.00005 1.92915 A32 1.92666 0.00004 -0.00009 0.00105 0.00097 1.92763 A33 1.98631 -0.00039 0.00022 -0.00425 -0.00403 1.98228 A34 1.85483 0.00007 0.00026 0.00134 0.00160 1.85642 A35 1.87912 0.00014 0.00036 0.00013 0.00049 1.87962 A36 1.88217 0.00018 -0.00045 0.00186 0.00140 1.88357 D1 -2.91863 0.00004 -0.00498 0.00102 -0.00395 -2.92258 D2 0.24851 -0.00003 -0.00700 0.00054 -0.00647 0.24204 D3 -0.80856 -0.00002 -0.00461 -0.00091 -0.00552 -0.81408 D4 2.35857 -0.00010 -0.00663 -0.00140 -0.00803 2.35054 D5 1.26964 -0.00006 -0.00380 -0.00260 -0.00640 1.26324 D6 -1.84641 -0.00014 -0.00582 -0.00309 -0.00891 -1.85533 D7 2.51577 0.00006 0.00267 -0.00038 0.00230 2.51807 D8 -0.61488 -0.00002 0.00373 -0.00465 -0.00091 -0.61579 D9 -0.65040 0.00014 0.00457 0.00020 0.00477 -0.64563 D10 2.50214 0.00007 0.00564 -0.00407 0.00156 2.50370 D11 -0.03007 0.00015 -0.00001 0.00520 0.00519 -0.02488 D12 3.08606 0.00018 -0.00195 0.00848 0.00653 3.09259 D13 3.13798 0.00006 -0.00209 0.00463 0.00254 3.14052 D14 -0.02908 0.00009 -0.00403 0.00790 0.00388 -0.02520 D15 3.12378 -0.00001 0.00066 -0.00150 -0.00083 3.12295 D16 -0.04679 0.00008 -0.00024 0.00317 0.00292 -0.04386 D17 -0.02840 0.00006 -0.00037 0.00264 0.00227 -0.02613 D18 3.08421 0.00015 -0.00127 0.00730 0.00603 3.09024 D19 -3.12301 0.00001 -0.00074 0.00175 0.00101 -3.12199 D20 0.00015 0.00001 -0.00039 0.00125 0.00085 0.00101 D21 0.02919 -0.00006 0.00027 -0.00235 -0.00207 0.02712 D22 -3.13083 -0.00005 0.00062 -0.00285 -0.00223 -3.13307 D23 0.01154 -0.00003 0.00020 -0.00121 -0.00100 0.01054 D24 3.13810 0.00001 -0.00069 0.00118 0.00050 3.13859 D25 -3.10119 -0.00011 0.00105 -0.00570 -0.00466 -3.10585 D26 0.02536 -0.00007 0.00015 -0.00331 -0.00316 0.02220 D27 0.00550 -0.00002 0.00009 -0.00066 -0.00057 0.00493 D28 3.13563 0.00003 -0.00030 0.00174 0.00144 3.13707 D29 -3.12103 -0.00006 0.00099 -0.00306 -0.00207 -3.12310 D30 0.00910 -0.00001 0.00059 -0.00066 -0.00007 0.00903 D31 -0.00488 0.00002 -0.00019 0.00097 0.00078 -0.00410 D32 3.13753 0.00004 -0.00035 0.00184 0.00149 3.13902 D33 -3.13497 -0.00002 0.00021 -0.00144 -0.00123 -3.13621 D34 0.00744 -0.00001 0.00005 -0.00057 -0.00052 0.00691 D35 -0.01285 0.00002 -0.00000 0.00058 0.00058 -0.01227 D36 -3.13619 0.00002 -0.00036 0.00112 0.00076 -3.13542 D37 3.12792 0.00000 0.00015 -0.00029 -0.00014 3.12779 D38 0.00459 0.00000 -0.00020 0.00025 0.00005 0.00463 D39 2.05328 -0.00006 0.01618 0.00151 0.01769 2.07097 D40 -2.18284 0.00005 0.01627 0.00395 0.02022 -2.16262 D41 -0.06375 0.00004 0.01577 0.00415 0.01992 -0.04383 D42 -1.06357 -0.00009 0.01803 -0.00158 0.01646 -1.04711 D43 0.98350 0.00002 0.01812 0.00087 0.01898 1.00249 D44 3.10259 0.00001 0.01762 0.00107 0.01869 3.12128 Item Value Threshold Converged? Maximum Force 0.000693 0.000450 NO RMS Force 0.000192 0.000300 YES Maximum Displacement 0.041616 0.001800 NO RMS Displacement 0.008848 0.001200 NO Predicted change in Energy=-1.400919D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027788 0.366335 -0.012215 2 6 0 0.007451 0.051831 1.465150 3 6 0 1.327866 0.011913 2.150608 4 6 0 1.466796 0.464104 3.470664 5 6 0 2.696759 0.400733 4.103872 6 6 0 3.824811 -0.092670 3.464624 7 6 0 3.696118 -0.525116 2.149308 8 6 0 2.470488 -0.468235 1.497770 9 1 0 2.401408 -0.817768 0.475836 10 1 0 4.564773 -0.912047 1.629721 11 1 0 4.777856 -0.130547 3.973931 12 35 0 2.847631 1.035158 5.912105 13 1 0 0.616378 0.885283 3.988380 14 6 0 -1.112385 -0.209708 2.154271 15 6 0 -2.527503 -0.222121 1.662626 16 1 0 -2.967570 -1.217770 1.783815 17 1 0 -3.144327 0.462086 2.255009 18 1 0 -2.627188 0.058596 0.614957 19 1 0 -1.002070 -0.468876 3.203963 20 1 0 -0.964854 0.593133 -0.396163 21 1 0 0.674209 1.222846 -0.218545 22 1 0 0.416171 -0.474959 -0.594999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510607 0.000000 3 C 2.548259 1.488269 0.000000 4 C 3.769715 2.514308 1.402257 0.000000 5 C 4.905789 3.783777 2.416669 1.384838 0.000000 6 C 5.168798 4.311730 2.823527 2.422863 1.387294 7 C 4.350116 3.795682 2.428377 2.773880 2.382485 8 C 2.990543 2.517556 1.400830 2.401867 2.756460 9 H 2.697103 2.732393 2.155394 3.389054 3.838570 10 H 4.991437 4.661044 3.406257 3.857502 3.366644 11 H 6.220883 5.392959 3.904770 3.401470 2.151768 12 Br 6.595181 5.367399 4.183967 2.862419 1.922229 13 H 4.076826 2.726193 2.155550 1.081033 2.139185 14 C 2.515051 1.340643 2.450297 2.973060 4.322402 15 C 3.111412 2.557350 3.893170 4.437830 5.800047 16 H 3.835008 3.250259 4.483016 5.033663 6.331417 17 H 3.900229 3.275040 4.496005 4.768676 6.127017 18 H 2.745350 2.768428 4.242977 5.008014 6.374480 19 H 3.478790 2.076954 2.601791 2.652712 3.904791 20 H 1.088205 2.168609 3.475690 4.569674 5.804717 21 H 1.092723 2.156542 2.739802 3.848916 4.842507 22 H 1.094648 2.165357 2.933699 4.302937 5.295971 6 7 8 9 10 6 C 0.000000 7 C 1.390549 0.000000 8 C 2.417386 1.389210 0.000000 9 H 3.388907 2.135984 1.082263 0.000000 10 H 2.141446 1.083627 2.144856 2.453668 0.000000 11 H 1.081260 2.157566 3.401375 4.284442 2.480215 12 Br 2.866539 4.160893 4.678545 5.760683 5.007893 13 H 3.394812 3.854375 3.387163 4.292398 4.937963 14 C 5.109464 4.818838 3.651686 3.941271 5.744436 15 C 6.604229 6.249969 5.006762 5.104647 7.125830 16 H 7.087130 6.709552 5.496918 5.540463 7.540120 17 H 7.095054 6.912121 5.741520 5.963107 7.855535 18 H 7.054911 6.532928 5.200308 5.106284 7.327768 19 H 4.848531 4.815436 3.869076 4.375849 5.802100 20 H 6.190063 5.427205 4.063872 3.752698 6.078366 21 H 5.022211 4.218297 3.005347 2.762153 4.807321 22 H 5.314650 4.276890 2.932566 2.281528 4.727718 11 12 13 14 15 11 H 0.000000 12 Br 2.973408 0.000000 13 H 4.283691 2.949859 0.000000 14 C 6.165417 5.599352 2.748015 0.000000 15 C 7.662818 6.966412 4.064415 1.498142 0.000000 16 H 8.122210 7.478973 4.704002 2.143628 1.095291 17 H 8.128153 7.043176 4.162520 2.142485 1.095230 18 H 8.133458 7.680306 4.752275 2.176259 1.089197 19 H 5.840792 4.941291 2.251318 1.086826 2.182556 20 H 7.252595 7.384082 4.670103 2.677878 2.710189 21 H 6.020668 6.507217 4.220843 3.297634 3.984683 22 H 6.325981 7.108787 4.785155 3.156790 3.718335 16 17 18 19 20 16 H 0.000000 17 H 1.753620 0.000000 18 H 1.763859 1.766354 0.000000 19 H 2.537884 2.521204 3.101965 0.000000 20 H 3.470237 3.434529 2.017783 3.753685 0.000000 21 H 4.819607 4.612856 3.598531 4.169580 1.764827 22 H 4.202407 4.655936 3.318238 4.055065 1.757152 21 22 21 H 0.000000 22 H 1.758079 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.550987 0.845182 0.807463 2 6 0 -2.512597 -0.010501 0.120815 3 6 0 -1.151058 0.576894 -0.006161 4 6 0 -0.007870 -0.228540 0.097397 5 6 0 1.252407 0.327584 -0.044745 6 6 0 1.432404 1.683073 -0.278917 7 6 0 0.302445 2.489040 -0.363987 8 6 0 -0.969673 1.948891 -0.223065 9 1 0 -1.829622 2.601456 -0.300132 10 1 0 0.419615 3.551172 -0.543971 11 1 0 2.424572 2.100061 -0.383067 12 35 0 2.795081 -0.808861 0.108920 13 1 0 -0.109298 -1.283172 0.312095 14 6 0 -2.766851 -1.225820 -0.384831 15 6 0 -4.053628 -1.992784 -0.364795 16 1 0 -4.403027 -2.183626 -1.385169 17 1 0 -3.907126 -2.973732 0.099755 18 1 0 -4.855159 -1.485008 0.170051 19 1 0 -1.953580 -1.731485 -0.898719 20 1 0 -4.446293 0.279878 1.058561 21 1 0 -3.152541 1.275082 1.729672 22 1 0 -3.862938 1.681408 0.173691 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4196803 0.3788330 0.3074347 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8786958353 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.13D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000024 0.000143 -0.000284 Ang= 0.04 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) = -2961.93246695 A.U. after 10 cycles NFock= 10 Conv=0.39D-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 -0.000032862 -0.000126700 0.000036320 2 6 -0.000389564 -0.000146299 -0.000279146 3 6 0.000264950 -0.000009407 0.000146774 4 6 0.000109813 0.000027269 -0.000008497 5 6 -0.000015968 -0.000013745 0.000014025 6 6 -0.000051760 -0.000019099 -0.000013485 7 6 -0.000000074 -0.000008567 -0.000005916 8 6 -0.000006240 0.000035645 -0.000027779 9 1 0.000019923 0.000018602 0.000056427 10 1 0.000011660 0.000006402 0.000028802 11 1 0.000017065 0.000019568 -0.000016875 12 35 -0.000002640 0.000004311 -0.000016610 13 1 0.000097625 -0.000004098 0.000023451 14 6 -0.000111181 0.000069411 0.000000817 15 6 0.000052752 0.000055862 -0.000005670 16 1 0.000033072 0.000055637 -0.000003588 17 1 -0.000038066 -0.000072452 -0.000029465 18 1 -0.000042124 -0.000031118 0.000192534 19 1 -0.000102566 0.000012396 -0.000100129 20 1 0.000136394 -0.000050147 -0.000020399 21 1 0.000027892 0.000083801 0.000020416 22 1 0.000021901 0.000092730 0.000007993 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389564 RMS 0.000089686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000475903 RMS 0.000093192 Search for a local minimum. Step number 16 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 DE= -1.01D-05 DEPred=-1.40D-05 R= 7.20D-01 TightC=F SS= 1.41D+00 RLast= 5.23D-02 DXNew= 2.3798D+00 1.5677D-01 Trust test= 7.20D-01 RLast= 5.23D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00077 0.00231 0.01009 0.01547 0.01644 Eigenvalues --- 0.01851 0.02104 0.02133 0.02198 0.02207 Eigenvalues --- 0.02233 0.02258 0.02270 0.02324 0.02976 Eigenvalues --- 0.06809 0.06859 0.07106 0.07279 0.13997 Eigenvalues --- 0.14592 0.15964 0.15986 0.15996 0.16003 Eigenvalues --- 0.16009 0.16043 0.16133 0.16195 0.16345 Eigenvalues --- 0.17167 0.21815 0.22140 0.23473 0.23675 Eigenvalues --- 0.24952 0.24982 0.29234 0.29906 0.31022 Eigenvalues --- 0.31619 0.32166 0.32978 0.33978 0.34453 Eigenvalues --- 0.34753 0.35029 0.35540 0.35849 0.35910 Eigenvalues --- 0.35966 0.37634 0.41224 0.42639 0.45722 Eigenvalues --- 0.46582 0.47360 0.48376 0.52916 0.71061 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 RFO step: Lambda=-5.46845490D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06510 0.12782 -0.19292 Iteration 1 RMS(Cart)= 0.00813659 RMS(Int)= 0.00002944 Iteration 2 RMS(Cart)= 0.00003388 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85463 -0.00004 -0.00003 -0.00026 -0.00029 2.85435 R2 2.05641 -0.00013 0.00008 -0.00017 -0.00009 2.05632 R3 2.06495 0.00008 -0.00013 0.00041 0.00029 2.06523 R4 2.06858 -0.00007 0.00008 -0.00041 -0.00033 2.06825 R5 2.81242 0.00048 -0.00049 0.00195 0.00146 2.81388 R6 2.53345 0.00018 0.00017 -0.00042 -0.00025 2.53320 R7 2.64988 0.00007 0.00004 -0.00008 -0.00004 2.64984 R8 2.64719 0.00002 -0.00012 0.00021 0.00009 2.64727 R9 2.61697 -0.00004 0.00013 -0.00002 0.00011 2.61707 R10 2.04286 -0.00007 0.00004 -0.00016 -0.00012 2.04273 R11 2.62161 -0.00005 -0.00008 -0.00010 -0.00018 2.62143 R12 3.63249 -0.00001 -0.00007 -0.00001 -0.00008 3.63241 R13 2.62776 -0.00006 0.00017 -0.00021 -0.00004 2.62772 R14 2.04328 0.00001 0.00001 0.00001 0.00002 2.04331 R15 2.62523 -0.00000 -0.00009 0.00005 -0.00004 2.62518 R16 2.04776 -0.00001 -0.00000 -0.00001 -0.00001 2.04775 R17 2.04518 -0.00006 0.00015 -0.00029 -0.00014 2.04504 R18 2.83108 -0.00006 -0.00007 -0.00062 -0.00069 2.83039 R19 2.05380 -0.00011 0.00007 -0.00021 -0.00014 2.05366 R20 2.06980 -0.00006 -0.00035 0.00008 -0.00027 2.06953 R21 2.06968 -0.00004 -0.00032 -0.00010 -0.00042 2.06926 R22 2.05828 -0.00019 -0.00054 -0.00017 -0.00072 2.05757 A1 1.95646 0.00010 0.00033 0.00005 0.00038 1.95684 A2 1.93459 -0.00008 -0.00018 -0.00021 -0.00040 1.93419 A3 1.94491 0.00005 -0.00028 0.00048 0.00020 1.94511 A4 1.88561 -0.00002 -0.00031 0.00022 -0.00009 1.88552 A5 1.87128 -0.00005 0.00060 -0.00039 0.00021 1.87148 A6 1.86711 -0.00001 -0.00015 -0.00017 -0.00032 1.86679 A7 2.03094 -0.00038 -0.00000 -0.00072 -0.00072 2.03022 A8 2.15865 0.00023 0.00115 -0.00059 0.00056 2.15921 A9 2.09337 0.00016 -0.00117 0.00135 0.00019 2.09356 A10 2.10927 0.00025 -0.00097 0.00131 0.00033 2.10960 A11 2.11557 -0.00014 0.00043 -0.00054 -0.00011 2.11546 A12 2.05831 -0.00011 0.00055 -0.00077 -0.00023 2.05809 A13 2.09865 0.00005 -0.00027 0.00041 0.00014 2.09879 A14 2.09270 0.00005 -0.00087 0.00102 0.00015 2.09285 A15 2.09156 -0.00010 0.00116 -0.00144 -0.00028 2.09128 A16 2.12678 0.00001 -0.00020 0.00016 -0.00004 2.12674 A17 2.07686 -0.00001 0.00015 -0.00019 -0.00004 2.07682 A18 2.07948 0.00000 0.00005 0.00002 0.00008 2.07955 A19 2.06146 -0.00000 0.00032 -0.00030 0.00002 2.06148 A20 2.10845 0.00001 -0.00014 0.00023 0.00009 2.10854 A21 2.11324 -0.00001 -0.00018 0.00007 -0.00012 2.11312 A22 2.10894 0.00000 -0.00006 0.00004 -0.00003 2.10891 A23 2.08335 -0.00003 -0.00012 -0.00006 -0.00017 2.08317 A24 2.09090 0.00003 0.00018 0.00002 0.00020 2.09110 A25 2.11191 0.00005 -0.00033 0.00046 0.00013 2.11204 A26 2.09289 -0.00001 -0.00034 0.00034 0.00000 2.09289 A27 2.07824 -0.00004 0.00066 -0.00080 -0.00013 2.07811 A28 2.24201 0.00025 -0.00003 0.00046 0.00043 2.24244 A29 2.04676 -0.00003 -0.00080 0.00089 0.00009 2.04685 A30 1.99419 -0.00022 0.00085 -0.00138 -0.00052 1.99367 A31 1.92915 -0.00005 0.00016 -0.00067 -0.00051 1.92865 A32 1.92763 0.00008 0.00011 0.00007 0.00018 1.92781 A33 1.98228 0.00008 -0.00038 0.00079 0.00041 1.98269 A34 1.85642 -0.00004 -0.00004 -0.00025 -0.00029 1.85613 A35 1.87962 -0.00002 -0.00016 0.00036 0.00020 1.87982 A36 1.88357 -0.00006 0.00034 -0.00036 -0.00003 1.88355 D1 -2.92258 -0.00001 0.00243 -0.00550 -0.00308 -2.92565 D2 0.24204 -0.00003 0.00336 -0.00785 -0.00449 0.23755 D3 -0.81408 -0.00002 0.00213 -0.00534 -0.00321 -0.81729 D4 2.35054 -0.00004 0.00305 -0.00768 -0.00463 2.34591 D5 1.26324 -0.00005 0.00163 -0.00538 -0.00374 1.25950 D6 -1.85533 -0.00008 0.00256 -0.00772 -0.00516 -1.86049 D7 2.51807 -0.00004 -0.00129 -0.00942 -0.01071 2.50736 D8 -0.61579 -0.00001 -0.00207 -0.00788 -0.00995 -0.62574 D9 -0.64563 -0.00002 -0.00216 -0.00719 -0.00934 -0.65497 D10 2.50370 0.00001 -0.00294 -0.00565 -0.00859 2.49511 D11 -0.02488 -0.00001 0.00034 0.00078 0.00113 -0.02375 D12 3.09259 -0.00002 0.00148 -0.00063 0.00085 3.09344 D13 3.14052 -0.00003 0.00129 -0.00162 -0.00033 3.14019 D14 -0.02520 -0.00004 0.00242 -0.00303 -0.00061 -0.02580 D15 3.12295 0.00002 -0.00041 0.00103 0.00063 3.12357 D16 -0.04386 0.00001 0.00032 0.00042 0.00074 -0.04312 D17 -0.02613 -0.00001 0.00035 -0.00045 -0.00011 -0.02624 D18 3.09024 -0.00002 0.00108 -0.00107 0.00001 3.09025 D19 -3.12199 -0.00002 0.00046 -0.00114 -0.00067 -3.12266 D20 0.00101 -0.00002 0.00027 -0.00095 -0.00068 0.00033 D21 0.02712 0.00001 -0.00028 0.00035 0.00006 0.02718 D22 -3.13307 0.00001 -0.00048 0.00054 0.00006 -3.13301 D23 0.01054 0.00001 -0.00018 0.00035 0.00017 0.01071 D24 3.13859 -0.00001 0.00041 -0.00020 0.00020 3.13880 D25 -3.10585 0.00001 -0.00087 0.00092 0.00005 -3.10580 D26 0.02220 -0.00000 -0.00029 0.00037 0.00008 0.02229 D27 0.00493 0.00000 -0.00009 -0.00010 -0.00019 0.00475 D28 3.13707 -0.00002 0.00026 -0.00082 -0.00057 3.13650 D29 -3.12310 0.00002 -0.00067 0.00046 -0.00021 -3.12332 D30 0.00903 -0.00000 -0.00032 -0.00027 -0.00059 0.00844 D31 -0.00410 0.00000 0.00015 -0.00001 0.00014 -0.00396 D32 3.13902 -0.00001 0.00028 -0.00030 -0.00002 3.13901 D33 -3.13621 0.00002 -0.00019 0.00071 0.00052 -3.13569 D34 0.00691 0.00001 -0.00006 0.00042 0.00036 0.00728 D35 -0.01227 -0.00001 0.00004 -0.00012 -0.00009 -0.01236 D36 -3.13542 -0.00001 0.00024 -0.00032 -0.00008 -3.13550 D37 3.12779 -0.00000 -0.00009 0.00016 0.00007 3.12786 D38 0.00463 -0.00000 0.00011 -0.00004 0.00008 0.00471 D39 2.07097 -0.00002 -0.00758 -0.00141 -0.00898 2.06198 D40 -2.16262 -0.00005 -0.00746 -0.00208 -0.00954 -2.17216 D41 -0.04383 -0.00001 -0.00721 -0.00194 -0.00915 -0.05297 D42 -1.04711 -0.00001 -0.00865 -0.00006 -0.00872 -1.05583 D43 1.00249 -0.00004 -0.00854 -0.00074 -0.00927 0.99321 D44 3.12128 -0.00000 -0.00829 -0.00060 -0.00888 3.11240 Item Value Threshold Converged? Maximum Force 0.000476 0.000450 NO RMS Force 0.000093 0.000300 YES Maximum Displacement 0.025800 0.001800 NO RMS Displacement 0.008137 0.001200 NO Predicted change in Energy=-2.665372D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027797 0.372924 -0.010579 2 6 0 0.006590 0.051674 1.465166 3 6 0 1.327599 0.011004 2.151115 4 6 0 1.468477 0.469226 3.468860 5 6 0 2.698597 0.405725 4.101872 6 6 0 3.825010 -0.093540 3.464496 7 6 0 3.694582 -0.532079 2.151390 8 6 0 2.468805 -0.475196 1.500181 9 1 0 2.398475 -0.829481 0.480048 10 1 0 4.562120 -0.923634 1.633417 11 1 0 4.778357 -0.131002 3.973292 12 35 0 2.851775 1.048282 5.906994 13 1 0 0.619592 0.895084 3.985124 14 6 0 -1.113104 -0.213371 2.152917 15 6 0 -2.527912 -0.225513 1.661481 16 1 0 -2.963444 -1.224352 1.770944 17 1 0 -3.147500 0.448433 2.262270 18 1 0 -2.629344 0.067393 0.617718 19 1 0 -1.002963 -0.476451 3.201576 20 1 0 -0.965077 0.596898 -0.395442 21 1 0 0.670627 1.233586 -0.211586 22 1 0 0.421545 -0.463410 -0.596564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510455 0.000000 3 C 2.548213 1.489041 0.000000 4 C 3.767137 2.515204 1.402236 0.000000 5 C 4.903722 3.784768 2.416794 1.384894 0.000000 6 C 5.168419 4.312625 2.823643 2.422802 1.387199 7 C 4.351832 3.796439 2.428486 2.773784 2.382402 8 C 2.993362 2.518197 1.400877 2.401725 2.756378 9 H 2.703073 2.732765 2.155378 3.388883 3.838413 10 H 4.994383 4.661800 3.406418 3.857400 3.366479 11 H 6.220369 5.393869 3.904898 3.401475 2.151746 12 Br 6.591557 5.368253 4.183980 2.862398 1.922189 13 H 4.072900 2.727141 2.155565 1.080967 2.139010 14 C 2.515176 1.340509 2.450995 2.976945 4.325595 15 C 3.112164 2.557162 3.893668 4.440767 5.802617 16 H 3.830488 3.246975 4.481482 5.039152 6.336330 17 H 3.905644 3.277359 4.497801 4.771115 6.128851 18 H 2.747454 2.768856 4.244041 5.008255 6.375010 19 H 3.478770 2.076832 2.602422 2.659654 3.910283 20 H 1.088156 2.168703 3.476290 4.568513 5.803868 21 H 1.092874 2.156237 2.740196 3.842719 4.837761 22 H 1.094473 2.165232 2.931849 4.300412 5.292982 6 7 8 9 10 6 C 0.000000 7 C 1.390530 0.000000 8 C 2.417331 1.389186 0.000000 9 H 3.388737 2.135820 1.082190 0.000000 10 H 2.141317 1.083621 2.144952 2.453667 0.000000 11 H 1.081271 2.157489 3.401291 4.284211 2.479927 12 Br 2.866486 4.160820 4.678425 5.760488 5.007714 13 H 3.394574 3.854210 3.387063 4.292331 4.937792 14 C 5.110731 4.818238 3.650299 3.938181 5.743041 15 C 6.605142 6.249274 5.005551 5.101946 7.124375 16 H 7.087310 6.704721 5.490343 5.529241 7.532825 17 H 7.096125 6.912871 5.742539 5.963826 7.855970 18 H 7.056113 6.534795 5.202332 5.109041 7.330138 19 H 4.850265 4.813825 3.866254 4.370483 5.799073 20 H 6.190376 5.428938 4.066241 3.756930 6.080970 21 H 5.022447 4.224397 3.013888 2.778500 4.816778 22 H 5.311552 4.274194 2.930486 2.280647 4.725355 11 12 13 14 15 11 H 0.000000 12 Br 2.973489 0.000000 13 H 4.283494 2.949524 0.000000 14 C 6.166836 5.604028 2.754613 0.000000 15 C 7.663875 6.970507 4.069624 1.497778 0.000000 16 H 8.122883 7.489229 4.715162 2.142836 1.095148 17 H 8.129118 7.045221 4.166379 2.142128 1.095007 18 H 8.134696 7.679925 4.751851 2.175925 1.088818 19 H 5.842820 4.950061 2.264452 1.086751 2.181819 20 H 7.252773 7.381925 4.667918 2.678168 2.711042 21 H 6.020694 6.498367 4.210649 3.296400 3.983466 22 H 6.322649 7.105455 4.782948 3.158688 3.722185 16 17 18 19 20 16 H 0.000000 17 H 1.753137 0.000000 18 H 1.763564 1.765851 0.000000 19 H 2.539597 2.517290 3.101162 0.000000 20 H 3.464628 3.442157 2.019072 3.753939 0.000000 21 H 4.814390 4.616765 3.596881 4.168309 1.764852 22 H 4.200271 4.662883 3.326283 4.056508 1.757107 21 22 21 H 0.000000 22 H 1.757852 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.546420 0.841961 0.819793 2 6 0 -2.513112 -0.010512 0.121911 3 6 0 -1.150737 0.576476 -0.007012 4 6 0 -0.007503 -0.228679 0.097906 5 6 0 1.252854 0.327126 -0.045309 6 6 0 1.432873 1.682126 -0.281714 7 6 0 0.302964 2.487980 -0.368191 8 6 0 -0.969139 1.948118 -0.226274 9 1 0 -1.828928 2.600644 -0.304422 10 1 0 0.420371 3.549782 -0.549928 11 1 0 2.425036 2.099077 -0.386173 12 35 0 2.795375 -0.809238 0.109998 13 1 0 -0.108685 -1.282904 0.314384 14 6 0 -2.770992 -1.222239 -0.390124 15 6 0 -4.057963 -1.988149 -0.369478 16 1 0 -4.416075 -2.164025 -1.389367 17 1 0 -3.908398 -2.975717 0.079275 18 1 0 -4.854193 -1.487875 0.179401 19 1 0 -1.960790 -1.725534 -0.910984 20 1 0 -4.442910 0.277598 1.068560 21 1 0 -3.143278 1.261611 1.744856 22 1 0 -3.857203 1.685438 0.195428 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4199308 0.3785354 0.3074581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8197093451 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000429 -0.000121 0.000215 Ang= -0.06 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) = -2961.93246969 A.U. after 10 cycles NFock= 10 Conv=0.55D-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 0.000046313 0.000026140 0.000025486 2 6 -0.000039504 -0.000075864 -0.000111955 3 6 0.000116506 -0.000006246 0.000031549 4 6 -0.000020405 -0.000027103 -0.000058653 5 6 0.000001813 -0.000011525 0.000015704 6 6 -0.000017349 0.000003915 0.000011902 7 6 -0.000010619 0.000001910 -0.000026419 8 6 -0.000044769 0.000038481 -0.000014097 9 1 -0.000003492 -0.000003700 -0.000009722 10 1 -0.000000408 -0.000001337 0.000007567 11 1 0.000003389 0.000002090 -0.000003591 12 35 -0.000000642 0.000011216 -0.000009724 13 1 -0.000011498 -0.000011476 0.000017920 14 6 0.000064431 0.000117914 0.000149274 15 6 -0.000019709 -0.000021260 0.000081352 16 1 -0.000055044 -0.000051296 -0.000024427 17 1 -0.000071159 0.000024413 0.000032890 18 1 -0.000042217 0.000019277 -0.000069338 19 1 0.000000005 0.000001152 -0.000008424 20 1 0.000077070 -0.000072410 -0.000024357 21 1 -0.000007519 0.000024957 0.000026544 22 1 0.000034808 0.000010753 -0.000039483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149274 RMS 0.000044849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298513 RMS 0.000055271 Search for a local minimum. Step number 17 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 DE= -2.74D-06 DEPred=-2.67D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 2.3798D+00 9.4171D-02 Trust test= 1.03D+00 RLast= 3.14D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00086 0.00256 0.00896 0.01493 0.01649 Eigenvalues --- 0.01850 0.02100 0.02132 0.02197 0.02207 Eigenvalues --- 0.02232 0.02258 0.02266 0.02324 0.03000 Eigenvalues --- 0.06797 0.06911 0.07105 0.07312 0.14180 Eigenvalues --- 0.14509 0.15928 0.15991 0.15999 0.16000 Eigenvalues --- 0.16006 0.16035 0.16145 0.16199 0.16262 Eigenvalues --- 0.17165 0.21826 0.22158 0.23470 0.23665 Eigenvalues --- 0.24843 0.24985 0.28736 0.29463 0.31215 Eigenvalues --- 0.31657 0.32136 0.32704 0.33999 0.34448 Eigenvalues --- 0.34901 0.35041 0.35540 0.35843 0.35856 Eigenvalues --- 0.35938 0.36956 0.41024 0.42616 0.45698 Eigenvalues --- 0.46569 0.47367 0.48359 0.54470 0.73585 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 RFO step: Lambda=-1.57931165D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23311 -0.32125 0.07664 0.01150 Iteration 1 RMS(Cart)= 0.00157006 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000226 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85435 0.00001 -0.00006 -0.00010 -0.00017 2.85418 R2 2.05632 -0.00008 -0.00007 -0.00003 -0.00010 2.05622 R3 2.06523 0.00001 0.00008 0.00004 0.00012 2.06535 R4 2.06825 0.00003 -0.00010 -0.00003 -0.00013 2.06812 R5 2.81388 -0.00001 0.00049 0.00006 0.00055 2.81443 R6 2.53320 0.00017 -0.00009 0.00012 0.00003 2.53322 R7 2.64984 -0.00006 -0.00003 0.00004 0.00001 2.64986 R8 2.64727 -0.00005 0.00006 -0.00008 -0.00002 2.64726 R9 2.61707 -0.00001 0.00000 -0.00003 -0.00002 2.61705 R10 2.04273 0.00001 -0.00005 0.00001 -0.00004 2.04269 R11 2.62143 -0.00000 -0.00003 -0.00002 -0.00006 2.62137 R12 3.63241 -0.00001 0.00000 -0.00006 -0.00006 3.63236 R13 2.62772 0.00002 -0.00005 0.00003 -0.00002 2.62770 R14 2.04331 0.00000 0.00000 0.00001 0.00001 2.04332 R15 2.62518 -0.00002 0.00001 -0.00003 -0.00002 2.62516 R16 2.04775 -0.00000 -0.00000 -0.00001 -0.00001 2.04774 R17 2.04504 0.00001 -0.00008 0.00001 -0.00007 2.04497 R18 2.83039 0.00017 -0.00024 0.00031 0.00008 2.83047 R19 2.05366 -0.00001 -0.00006 -0.00005 -0.00011 2.05356 R20 2.06953 0.00007 -0.00014 -0.00000 -0.00015 2.06938 R21 2.06926 0.00007 -0.00015 -0.00013 -0.00028 2.06898 R22 2.05757 0.00008 -0.00032 0.00008 -0.00024 2.05733 A1 1.95684 0.00006 0.00007 0.00018 0.00026 1.95709 A2 1.93419 -0.00006 -0.00007 -0.00022 -0.00029 1.93390 A3 1.94511 0.00004 0.00006 0.00019 0.00025 1.94535 A4 1.88552 0.00001 0.00009 -0.00004 0.00005 1.88557 A5 1.87148 -0.00005 -0.00015 0.00001 -0.00013 1.87135 A6 1.86679 -0.00001 -0.00001 -0.00013 -0.00014 1.86665 A7 2.03022 -0.00023 -0.00026 -0.00021 -0.00047 2.02975 A8 2.15921 0.00030 -0.00004 0.00051 0.00047 2.15968 A9 2.09356 -0.00007 0.00030 -0.00029 0.00001 2.09357 A10 2.10960 -0.00000 0.00039 -0.00040 -0.00001 2.10959 A11 2.11546 -0.00005 -0.00017 0.00021 0.00004 2.11551 A12 2.05809 0.00005 -0.00022 0.00019 -0.00003 2.05805 A13 2.09879 -0.00001 0.00012 -0.00007 0.00005 2.09884 A14 2.09285 0.00001 0.00030 -0.00037 -0.00007 2.09278 A15 2.09128 0.00000 -0.00042 0.00044 0.00002 2.09130 A16 2.12674 -0.00001 0.00005 -0.00011 -0.00006 2.12668 A17 2.07682 0.00000 -0.00006 0.00009 0.00003 2.07685 A18 2.07955 0.00001 0.00001 0.00002 0.00003 2.07958 A19 2.06148 0.00000 -0.00010 0.00015 0.00005 2.06153 A20 2.10854 0.00000 0.00006 -0.00003 0.00002 2.10857 A21 2.11312 -0.00001 0.00003 -0.00011 -0.00008 2.11304 A22 2.10891 -0.00001 0.00002 -0.00003 -0.00001 2.10890 A23 2.08317 -0.00000 -0.00000 -0.00012 -0.00013 2.08305 A24 2.09110 0.00001 -0.00002 0.00016 0.00014 2.09124 A25 2.11204 -0.00002 0.00013 -0.00012 0.00000 2.11204 A26 2.09289 0.00001 0.00010 -0.00008 0.00001 2.09290 A27 2.07811 0.00001 -0.00022 0.00021 -0.00002 2.07809 A28 2.24244 0.00015 0.00044 -0.00042 0.00001 2.24245 A29 2.04685 -0.00008 0.00017 -0.00027 -0.00010 2.04675 A30 1.99367 -0.00008 -0.00061 0.00068 0.00007 1.99374 A31 1.92865 0.00004 -0.00012 0.00021 0.00009 1.92873 A32 1.92781 0.00003 -0.00005 0.00043 0.00039 1.92819 A33 1.98269 0.00003 0.00046 -0.00053 -0.00007 1.98263 A34 1.85613 -0.00004 -0.00020 0.00010 -0.00010 1.85603 A35 1.87982 -0.00004 0.00001 -0.00022 -0.00021 1.87961 A36 1.88355 -0.00003 -0.00014 0.00003 -0.00012 1.88343 D1 -2.92565 -0.00003 -0.00053 -0.00224 -0.00277 -2.92843 D2 0.23755 -0.00005 -0.00070 -0.00271 -0.00341 0.23413 D3 -0.81729 -0.00002 -0.00041 -0.00233 -0.00274 -0.82003 D4 2.34591 -0.00004 -0.00058 -0.00279 -0.00338 2.34253 D5 1.25950 -0.00004 -0.00043 -0.00252 -0.00295 1.25655 D6 -1.86049 -0.00006 -0.00060 -0.00299 -0.00359 -1.86408 D7 2.50736 0.00002 -0.00261 0.00279 0.00018 2.50754 D8 -0.62574 0.00003 -0.00212 0.00282 0.00070 -0.62503 D9 -0.65497 0.00004 -0.00245 0.00325 0.00080 -0.65418 D10 2.49511 0.00004 -0.00196 0.00328 0.00132 2.49644 D11 -0.02375 -0.00000 -0.00020 0.00120 0.00100 -0.02275 D12 3.09344 -0.00001 -0.00044 0.00050 0.00006 3.09350 D13 3.14019 -0.00001 -0.00037 0.00071 0.00035 3.14053 D14 -0.02580 -0.00002 -0.00061 0.00001 -0.00060 -0.02640 D15 3.12357 0.00001 0.00024 0.00028 0.00052 3.12409 D16 -0.04312 0.00001 -0.00009 0.00074 0.00065 -0.04247 D17 -0.02624 0.00000 -0.00024 0.00025 0.00001 -0.02623 D18 3.09025 0.00001 -0.00057 0.00071 0.00014 3.09039 D19 -3.12266 -0.00001 -0.00027 -0.00021 -0.00048 -3.12314 D20 0.00033 -0.00001 -0.00025 -0.00019 -0.00044 -0.00011 D21 0.02718 -0.00000 0.00021 -0.00017 0.00003 0.02722 D22 -3.13301 -0.00000 0.00023 -0.00016 0.00007 -3.13294 D23 0.01071 -0.00000 0.00014 -0.00012 0.00002 0.01073 D24 3.13880 -0.00001 -0.00002 -0.00010 -0.00012 3.13868 D25 -3.10580 -0.00001 0.00046 -0.00057 -0.00012 -3.10591 D26 0.02229 -0.00001 0.00030 -0.00056 -0.00025 0.02203 D27 0.00475 -0.00000 0.00001 -0.00009 -0.00008 0.00467 D28 3.13650 -0.00000 -0.00027 -0.00005 -0.00032 3.13618 D29 -3.12332 0.00001 0.00016 -0.00011 0.00006 -3.12326 D30 0.00844 0.00001 -0.00011 -0.00007 -0.00018 0.00826 D31 -0.00396 0.00000 -0.00004 0.00016 0.00012 -0.00384 D32 3.13901 0.00000 -0.00015 0.00014 -0.00001 3.13900 D33 -3.13569 0.00000 0.00024 0.00013 0.00036 -3.13533 D34 0.00728 0.00000 0.00013 0.00010 0.00023 0.00751 D35 -0.01236 -0.00000 -0.00007 -0.00003 -0.00010 -0.01246 D36 -3.13550 -0.00000 -0.00010 -0.00004 -0.00014 -3.13564 D37 3.12786 -0.00000 0.00003 -0.00000 0.00003 3.12789 D38 0.00471 -0.00000 0.00001 -0.00002 -0.00001 0.00470 D39 2.06198 -0.00002 -0.00313 -0.00161 -0.00474 2.05724 D40 -2.17216 -0.00002 -0.00348 -0.00109 -0.00457 -2.17673 D41 -0.05297 -0.00001 -0.00338 -0.00111 -0.00449 -0.05746 D42 -1.05583 -0.00001 -0.00290 -0.00092 -0.00382 -1.05965 D43 0.99321 -0.00001 -0.00325 -0.00040 -0.00365 0.98956 D44 3.11240 -0.00001 -0.00315 -0.00041 -0.00357 3.10883 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.007479 0.001800 NO RMS Displacement 0.001570 0.001200 NO Predicted change in Energy=-7.876227D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028227 0.372085 -0.010555 2 6 0 0.006247 0.051253 1.465179 3 6 0 1.327517 0.010374 2.151244 4 6 0 1.468510 0.468760 3.468927 5 6 0 2.698719 0.405671 4.101778 6 6 0 3.825125 -0.093331 3.464248 7 6 0 3.694624 -0.532111 2.151244 8 6 0 2.468753 -0.475585 1.500200 9 1 0 2.398401 -0.829922 0.480125 10 1 0 4.562277 -0.923436 1.633300 11 1 0 4.778657 -0.130235 3.972753 12 35 0 2.852049 1.048624 5.906716 13 1 0 0.619551 0.894311 3.985275 14 6 0 -1.113597 -0.212541 2.153195 15 6 0 -2.528436 -0.224655 1.661721 16 1 0 -2.962880 -1.224247 1.767809 17 1 0 -3.149001 0.446516 2.264337 18 1 0 -2.630103 0.071351 0.618989 19 1 0 -1.003438 -0.475328 3.201868 20 1 0 -0.964611 0.593686 -0.396739 21 1 0 0.669409 1.234214 -0.210872 22 1 0 0.424607 -0.463255 -0.596054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510367 0.000000 3 C 2.548012 1.489332 0.000000 4 C 3.767036 2.515458 1.402243 0.000000 5 C 4.903462 3.785059 2.416824 1.384881 0.000000 6 C 5.167911 4.312888 2.823610 2.422726 1.387169 7 C 4.351254 3.796725 2.428473 2.773737 2.382404 8 C 2.992841 2.518476 1.400869 2.401700 2.756393 9 H 2.702465 2.732984 2.155349 3.388836 3.838392 10 H 4.993821 4.662155 3.406455 3.857348 3.366416 11 H 6.219779 5.394141 3.904872 3.401427 2.151740 12 Br 6.591341 5.368481 4.183985 2.862383 1.922160 13 H 4.072965 2.727227 2.155511 1.080943 2.138990 14 C 2.515425 1.340524 2.451273 2.977012 4.325843 15 C 3.112737 2.557220 3.894002 4.440991 5.802960 16 H 3.828521 3.245644 4.480940 5.039573 6.337014 17 H 3.908382 3.278792 4.499136 4.772100 6.129738 18 H 2.748360 2.768896 4.244324 5.007865 6.374789 19 H 3.478808 2.076738 2.602512 2.659539 3.910494 20 H 1.088105 2.168764 3.476539 4.569361 5.804480 21 H 1.092935 2.155998 2.740526 3.842578 4.837720 22 H 1.094403 2.165277 2.930395 4.299123 5.291148 6 7 8 9 10 6 C 0.000000 7 C 1.390518 0.000000 8 C 2.417301 1.389176 0.000000 9 H 3.388672 2.135772 1.082154 0.000000 10 H 2.141223 1.083616 2.145024 2.453756 0.000000 11 H 1.081278 2.157436 3.401241 4.284113 2.479723 12 Br 2.866459 4.160796 4.678409 5.760436 5.007592 13 H 3.394496 3.854143 3.386998 4.292244 4.937719 14 C 5.111169 4.818830 3.650867 3.938840 5.743798 15 C 6.605610 6.249851 5.006092 5.102572 7.125119 16 H 7.087587 6.704359 5.489513 5.527835 7.532368 17 H 7.097157 6.914166 5.743982 5.965431 7.857403 18 H 7.056386 6.535605 5.203269 5.110522 7.331355 19 H 4.850750 4.814438 3.866754 4.371056 5.799861 20 H 6.190378 5.428453 4.065674 3.755716 6.080231 21 H 5.022691 4.225094 3.014767 2.779847 4.817764 22 H 5.309088 4.271463 2.927963 2.277821 4.722510 11 12 13 14 15 11 H 0.000000 12 Br 2.973506 0.000000 13 H 4.283457 2.949542 0.000000 14 C 6.167351 5.604089 2.754168 0.000000 15 C 7.664424 6.970714 4.069498 1.497819 0.000000 16 H 8.123425 7.490654 4.715851 2.142876 1.095071 17 H 8.130134 7.045712 4.167029 2.142329 1.094859 18 H 8.134992 7.679135 4.750726 2.175815 1.088690 19 H 5.843455 4.950092 2.263566 1.086695 2.181859 20 H 7.252699 7.382913 4.669260 2.678500 2.711547 21 H 6.020827 6.497942 4.210186 3.295607 3.982601 22 H 6.320019 7.103821 4.782213 3.160269 3.724908 16 17 18 19 20 16 H 0.000000 17 H 1.752892 0.000000 18 H 1.763265 1.765552 0.000000 19 H 2.541027 2.516386 3.100994 0.000000 20 H 3.461680 3.445946 2.019505 3.754234 0.000000 21 H 4.811728 4.618157 3.595510 4.167462 1.764891 22 H 4.200241 4.666925 3.330673 4.057544 1.756923 21 22 21 H 0.000000 22 H 1.757753 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.546089 0.842652 0.819315 2 6 0 -2.513372 -0.010492 0.121569 3 6 0 -1.150715 0.576535 -0.007566 4 6 0 -0.007512 -0.228681 0.097318 5 6 0 1.252902 0.327080 -0.045449 6 6 0 1.432980 1.682130 -0.281346 7 6 0 0.303147 2.488065 -0.367871 8 6 0 -0.969001 1.948230 -0.226348 9 1 0 -1.828701 2.600827 -0.304391 10 1 0 0.420796 3.549901 -0.549216 11 1 0 2.425174 2.099181 -0.385179 12 35 0 2.795327 -0.809344 0.109998 13 1 0 -0.108833 -1.282969 0.313302 14 6 0 -2.771131 -1.222658 -0.389528 15 6 0 -4.058233 -1.988429 -0.368884 16 1 0 -4.418356 -2.161028 -1.388542 17 1 0 -3.908459 -2.977338 0.076474 18 1 0 -4.853267 -1.489656 0.182832 19 1 0 -1.960955 -1.726017 -0.910250 20 1 0 -4.443954 0.279715 1.066117 21 1 0 -3.143161 1.260105 1.745538 22 1 0 -3.854591 1.687742 0.196123 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4197715 0.3785436 0.3074429 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8140755933 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000006 0.000027 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) = -2961.93247090 A.U. after 9 cycles NFock= 9 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 0.000042628 0.000087984 0.000017578 2 6 0.000105913 -0.000071276 -0.000016052 3 6 0.000009937 0.000027491 -0.000005634 4 6 -0.000041100 -0.000049541 -0.000071089 5 6 -0.000013463 -0.000004953 0.000011183 6 6 0.000020659 0.000005578 0.000010493 7 6 -0.000002952 0.000009755 -0.000010211 8 6 -0.000057502 0.000024794 -0.000006358 9 1 -0.000000225 -0.000012137 -0.000025689 10 1 -0.000006557 -0.000004403 -0.000007239 11 1 -0.000003725 -0.000006235 0.000002781 12 35 -0.000000865 0.000011889 -0.000001520 13 1 -0.000017315 0.000005449 0.000028357 14 6 0.000065145 0.000079391 0.000082154 15 6 0.000042548 -0.000036919 0.000080399 16 1 -0.000068158 -0.000114084 -0.000003723 17 1 -0.000082317 0.000084602 0.000091623 18 1 -0.000038193 0.000049962 -0.000161745 19 1 -0.000004584 -0.000002193 0.000025407 20 1 0.000034011 -0.000062382 -0.000020054 21 1 -0.000025711 0.000006122 0.000016536 22 1 0.000041828 -0.000028892 -0.000037198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161745 RMS 0.000047982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000194607 RMS 0.000048422 Search for a local minimum. Step number 18 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 DE= -1.21D-06 DEPred=-7.88D-07 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-02 DXNew= 2.3798D+00 3.9294D-02 Trust test= 1.53D+00 RLast= 1.31D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00087 0.00177 0.00502 0.01527 0.01649 Eigenvalues --- 0.01896 0.02098 0.02134 0.02205 0.02219 Eigenvalues --- 0.02230 0.02255 0.02259 0.02334 0.03030 Eigenvalues --- 0.06824 0.07037 0.07107 0.07304 0.14329 Eigenvalues --- 0.14864 0.15954 0.15992 0.15997 0.16005 Eigenvalues --- 0.16008 0.16109 0.16184 0.16212 0.16456 Eigenvalues --- 0.17173 0.21905 0.22139 0.23475 0.23664 Eigenvalues --- 0.24926 0.24986 0.29305 0.30594 0.31109 Eigenvalues --- 0.31807 0.32224 0.33392 0.34143 0.34446 Eigenvalues --- 0.34848 0.35540 0.35630 0.35849 0.35877 Eigenvalues --- 0.36380 0.39263 0.40715 0.42602 0.45644 Eigenvalues --- 0.46629 0.47402 0.48271 0.56695 0.63812 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 RFO step: Lambda=-3.05967907D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.72458 -0.21097 -0.11095 0.04650 Iteration 1 RMS(Cart)= 0.00441678 RMS(Int)= 0.00001899 Iteration 2 RMS(Cart)= 0.00001969 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85418 0.00002 -0.00041 0.00003 -0.00038 2.85380 R2 2.05622 -0.00004 -0.00020 0.00009 -0.00012 2.05610 R3 2.06535 -0.00001 0.00034 -0.00012 0.00022 2.06556 R4 2.06812 0.00006 -0.00036 0.00022 -0.00014 2.06799 R5 2.81443 -0.00013 0.00151 -0.00073 0.00078 2.81521 R6 2.53322 0.00012 -0.00003 0.00006 0.00003 2.53325 R7 2.64986 -0.00006 0.00002 -0.00003 -0.00001 2.64984 R8 2.64726 -0.00005 -0.00001 -0.00008 -0.00009 2.64717 R9 2.61705 0.00000 -0.00004 0.00001 -0.00003 2.61701 R10 2.04269 0.00003 -0.00011 0.00009 -0.00003 2.04266 R11 2.62137 0.00002 -0.00014 0.00010 -0.00004 2.62132 R12 3.63236 0.00000 -0.00013 0.00006 -0.00007 3.63228 R13 2.62770 0.00003 -0.00007 0.00006 -0.00001 2.62769 R14 2.04332 -0.00000 0.00003 -0.00001 0.00002 2.04334 R15 2.62516 -0.00000 -0.00004 0.00003 -0.00001 2.62515 R16 2.04774 -0.00000 -0.00002 0.00001 -0.00001 2.04772 R17 2.04497 0.00003 -0.00018 0.00011 -0.00007 2.04491 R18 2.83047 0.00014 0.00006 0.00012 0.00017 2.83064 R19 2.05356 0.00002 -0.00025 0.00013 -0.00011 2.05344 R20 2.06938 0.00013 -0.00018 0.00035 0.00017 2.06955 R21 2.06898 0.00015 -0.00053 0.00045 -0.00007 2.06891 R22 2.05733 0.00017 -0.00037 0.00047 0.00010 2.05742 A1 1.95709 0.00003 0.00053 -0.00002 0.00051 1.95760 A2 1.93390 -0.00002 -0.00066 0.00019 -0.00047 1.93344 A3 1.94535 0.00001 0.00062 -0.00031 0.00031 1.94566 A4 1.88557 0.00001 0.00006 0.00014 0.00020 1.88576 A5 1.87135 -0.00003 -0.00020 -0.00009 -0.00029 1.87106 A6 1.86665 0.00000 -0.00039 0.00010 -0.00029 1.86636 A7 2.02975 -0.00012 -0.00105 0.00022 -0.00083 2.02892 A8 2.15968 0.00019 0.00091 0.00006 0.00097 2.16065 A9 2.09357 -0.00007 0.00018 -0.00029 -0.00011 2.09345 A10 2.10959 -0.00002 0.00007 -0.00019 -0.00013 2.10946 A11 2.11551 -0.00004 0.00006 0.00003 0.00009 2.11560 A12 2.05805 0.00006 -0.00013 0.00017 0.00004 2.05809 A13 2.09884 -0.00002 0.00014 -0.00008 0.00006 2.09889 A14 2.09278 0.00002 -0.00009 0.00002 -0.00006 2.09272 A15 2.09130 -0.00001 -0.00004 0.00005 0.00001 2.09131 A16 2.12668 -0.00001 -0.00012 0.00001 -0.00011 2.12657 A17 2.07685 -0.00000 0.00005 -0.00000 0.00005 2.07689 A18 2.07958 0.00001 0.00007 -0.00001 0.00006 2.07964 A19 2.06153 -0.00001 0.00011 -0.00003 0.00008 2.06162 A20 2.10857 0.00000 0.00008 -0.00003 0.00005 2.10862 A21 2.11304 0.00001 -0.00020 0.00006 -0.00013 2.11291 A22 2.10890 -0.00000 -0.00004 0.00003 -0.00001 2.10889 A23 2.08305 0.00001 -0.00030 0.00012 -0.00018 2.08286 A24 2.09124 -0.00001 0.00034 -0.00015 0.00019 2.09143 A25 2.11204 -0.00002 0.00005 -0.00010 -0.00005 2.11200 A26 2.09290 0.00001 0.00004 0.00006 0.00009 2.09299 A27 2.07809 0.00001 -0.00008 0.00004 -0.00005 2.07805 A28 2.24245 0.00012 -0.00017 0.00012 -0.00005 2.24239 A29 2.04675 -0.00005 -0.00008 -0.00006 -0.00014 2.04661 A30 1.99374 -0.00007 0.00021 -0.00003 0.00018 1.99392 A31 1.92873 0.00003 -0.00001 0.00010 0.00010 1.92883 A32 1.92819 -0.00002 0.00087 -0.00051 0.00036 1.92856 A33 1.98263 0.00003 -0.00025 0.00004 -0.00021 1.98242 A34 1.85603 -0.00001 -0.00014 0.00013 -0.00001 1.85602 A35 1.87961 -0.00002 -0.00028 0.00016 -0.00012 1.87948 A36 1.88343 -0.00001 -0.00021 0.00009 -0.00012 1.88331 D1 -2.92843 -0.00004 -0.00730 -0.00267 -0.00996 -2.93839 D2 0.23413 -0.00005 -0.00939 -0.00210 -0.01149 0.22264 D3 -0.82003 -0.00002 -0.00732 -0.00237 -0.00969 -0.82972 D4 2.34253 -0.00003 -0.00941 -0.00180 -0.01121 2.33132 D5 1.25655 -0.00003 -0.00784 -0.00232 -0.01016 1.24639 D6 -1.86408 -0.00004 -0.00993 -0.00175 -0.01169 -1.87577 D7 2.50754 0.00002 -0.00210 0.00102 -0.00108 2.50646 D8 -0.62503 0.00002 -0.00091 0.00001 -0.00090 -0.62593 D9 -0.65418 0.00004 -0.00008 0.00048 0.00040 -0.65378 D10 2.49644 0.00003 0.00112 -0.00053 0.00058 2.49702 D11 -0.02275 -0.00001 0.00265 -0.00142 0.00123 -0.02152 D12 3.09350 -0.00001 0.00052 -0.00016 0.00036 3.09385 D13 3.14053 -0.00002 0.00049 -0.00084 -0.00034 3.14019 D14 -0.02640 -0.00002 -0.00164 0.00042 -0.00122 -0.02762 D15 3.12409 -0.00000 0.00124 -0.00074 0.00050 3.12459 D16 -0.04247 -0.00000 0.00166 -0.00103 0.00063 -0.04184 D17 -0.02623 0.00000 0.00009 0.00023 0.00032 -0.02591 D18 3.09039 0.00000 0.00051 -0.00005 0.00046 3.09085 D19 -3.12314 0.00000 -0.00117 0.00076 -0.00042 -3.12355 D20 -0.00011 0.00000 -0.00106 0.00058 -0.00048 -0.00059 D21 0.02722 -0.00000 -0.00002 -0.00022 -0.00024 0.02698 D22 -3.13294 -0.00000 0.00010 -0.00040 -0.00030 -3.13324 D23 0.01073 -0.00000 0.00004 -0.00019 -0.00015 0.01058 D24 3.13868 -0.00001 -0.00024 -0.00014 -0.00039 3.13829 D25 -3.10591 -0.00000 -0.00038 0.00009 -0.00029 -3.10620 D26 0.02203 -0.00001 -0.00067 0.00014 -0.00053 0.02151 D27 0.00467 0.00000 -0.00023 0.00013 -0.00011 0.00456 D28 3.13618 0.00000 -0.00075 0.00044 -0.00031 3.13587 D29 -3.12326 0.00001 0.00005 0.00008 0.00013 -3.12313 D30 0.00826 0.00001 -0.00046 0.00039 -0.00007 0.00818 D31 -0.00384 0.00000 0.00030 -0.00011 0.00019 -0.00364 D32 3.13900 0.00000 0.00003 0.00018 0.00021 3.13921 D33 -3.13533 -0.00000 0.00082 -0.00042 0.00039 -3.13493 D34 0.00751 0.00000 0.00054 -0.00013 0.00041 0.00792 D35 -0.01246 0.00000 -0.00018 0.00017 -0.00002 -0.01247 D36 -3.13564 0.00000 -0.00030 0.00034 0.00004 -3.13560 D37 3.12789 -0.00000 0.00009 -0.00013 -0.00004 3.12785 D38 0.00470 -0.00000 -0.00002 0.00005 0.00003 0.00473 D39 2.05724 0.00000 -0.00871 -0.00055 -0.00927 2.04798 D40 -2.17673 -0.00001 -0.00835 -0.00064 -0.00900 -2.18573 D41 -0.05746 -0.00001 -0.00816 -0.00087 -0.00903 -0.06649 D42 -1.05965 -0.00001 -0.00663 -0.00178 -0.00841 -1.06805 D43 0.98956 -0.00001 -0.00627 -0.00186 -0.00814 0.98143 D44 3.10883 -0.00002 -0.00608 -0.00209 -0.00817 3.10066 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.019687 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-1.525460D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028884 0.371561 -0.010475 2 6 0 0.005768 0.050414 1.464969 3 6 0 1.327454 0.009415 2.151119 4 6 0 1.468629 0.468795 3.468429 5 6 0 2.698886 0.406245 4.101203 6 6 0 3.825109 -0.093380 3.463890 7 6 0 3.694393 -0.533451 2.151344 8 6 0 2.468463 -0.477364 1.500389 9 1 0 2.397973 -0.832744 0.480725 10 1 0 4.562026 -0.925420 1.633869 11 1 0 4.778837 -0.129657 3.972096 12 35 0 2.852592 1.051149 5.905373 13 1 0 0.619676 0.894582 3.984563 14 6 0 -1.114104 -0.211875 2.153545 15 6 0 -2.529158 -0.223231 1.662389 16 1 0 -2.961486 -1.224633 1.760675 17 1 0 -3.151245 0.441879 2.270063 18 1 0 -2.631566 0.080597 0.621928 19 1 0 -1.003646 -0.474641 3.202129 20 1 0 -0.964651 0.583766 -0.399955 21 1 0 0.662749 1.239767 -0.208447 22 1 0 0.435025 -0.459574 -0.595134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510167 0.000000 3 C 2.547533 1.489745 0.000000 4 C 3.766311 2.515723 1.402236 0.000000 5 C 4.902653 3.785397 2.416842 1.384863 0.000000 6 C 5.167079 4.313204 2.823511 2.422614 1.387145 7 C 4.350685 3.797100 2.428395 2.773668 2.382438 8 C 2.992479 2.518863 1.400823 2.401680 2.756464 9 H 2.702631 2.733377 2.155333 3.388815 3.838425 10 H 4.993536 4.662646 3.406452 3.857272 3.366357 11 H 6.218854 5.394470 3.904784 3.401368 2.151757 12 Br 6.590328 5.368711 4.183978 2.862373 1.922122 13 H 4.072213 2.727244 2.155455 1.080930 2.138969 14 C 2.515910 1.340539 2.451568 2.977037 4.326007 15 C 3.113813 2.557284 3.894411 4.441056 5.803145 16 H 3.824542 3.243113 4.479992 5.040837 6.338583 17 H 3.913952 3.281486 4.501102 4.772845 6.130120 18 H 2.750016 2.768963 4.244683 5.006483 6.373784 19 H 3.478937 2.076614 2.602491 2.659536 3.910631 20 H 1.088043 2.168898 3.477299 4.571484 5.806328 21 H 1.093050 2.155576 2.742837 3.842299 4.838770 22 H 1.094332 2.165265 2.925455 4.294502 5.284911 6 7 8 9 10 6 C 0.000000 7 C 1.390513 0.000000 8 C 2.417286 1.389170 0.000000 9 H 3.388607 2.135709 1.082118 0.000000 10 H 2.141101 1.083609 2.145129 2.453866 0.000000 11 H 1.081289 2.157361 3.401186 4.283984 2.479426 12 Br 2.866456 4.160807 4.678438 5.760429 5.007467 13 H 3.394403 3.854069 3.386941 4.292188 4.937640 14 C 5.111446 4.819239 3.651285 3.939352 5.744359 15 C 6.605980 6.250432 5.006699 5.103377 7.125922 16 H 7.087916 6.703065 5.487304 5.524097 7.530527 17 H 7.097975 6.915788 5.746175 5.968268 7.859313 18 H 7.056605 6.537119 5.205124 5.113746 7.333748 19 H 4.850851 4.814476 3.866713 4.370960 5.799944 20 H 6.191093 5.428075 4.064920 3.753577 6.079329 21 H 5.026317 4.231286 3.021467 2.789492 4.825612 22 H 5.301174 4.262872 2.920001 2.269338 4.713556 11 12 13 14 15 11 H 0.000000 12 Br 2.973597 0.000000 13 H 4.283438 2.949565 0.000000 14 C 6.167710 5.604117 2.753701 0.000000 15 C 7.664874 6.970666 4.069048 1.497911 0.000000 16 H 8.124159 7.494077 4.718206 2.143092 1.095159 17 H 8.130792 7.045051 4.167049 2.142642 1.094821 18 H 8.135226 7.676767 4.747680 2.175794 1.088741 19 H 5.843712 4.950366 2.263216 1.086636 2.182016 20 H 7.253376 7.385591 4.672333 2.678757 2.711492 21 H 6.024487 6.496906 4.207416 3.292943 3.978524 22 H 6.311667 7.098133 4.779274 3.164868 3.733449 16 17 18 19 20 16 H 0.000000 17 H 1.752925 0.000000 18 H 1.763297 1.765485 0.000000 19 H 2.544291 2.514148 3.100944 0.000000 20 H 3.453401 3.454029 2.018918 3.754565 0.000000 21 H 4.804767 4.618028 3.589667 4.165105 1.765062 22 H 4.203740 4.677959 3.343203 4.060690 1.756629 21 22 21 H 0.000000 22 H 1.757596 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545014 0.843023 0.820264 2 6 0 -2.513768 -0.010335 0.121038 3 6 0 -1.150727 0.576813 -0.008258 4 6 0 -0.007650 -0.228584 0.096516 5 6 0 1.252877 0.327005 -0.045745 6 6 0 1.433083 1.682091 -0.281200 7 6 0 0.303379 2.488177 -0.367929 8 6 0 -0.968864 1.948479 -0.226802 9 1 0 -1.828409 2.601197 -0.305039 10 1 0 0.421406 3.549986 -0.549139 11 1 0 2.425324 2.099221 -0.384385 12 35 0 2.795111 -0.809550 0.110173 13 1 0 -0.109218 -1.282956 0.311903 14 6 0 -2.771355 -1.222699 -0.389713 15 6 0 -4.058389 -1.988750 -0.368575 16 1 0 -4.423679 -2.153581 -1.387774 17 1 0 -3.906818 -2.980993 0.068588 18 1 0 -4.850658 -1.493992 0.190785 19 1 0 -1.961366 -1.725494 -0.911147 20 1 0 -4.447272 0.283645 1.058724 21 1 0 -3.143677 1.251253 1.751411 22 1 0 -3.845968 1.694655 0.202435 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4193633 0.3785785 0.3074568 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8104616151 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000100 -0.000013 0.000048 Ang= -0.01 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) = -2961.93247286 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000009628 0.000148694 -0.000025332 2 6 0.000322997 -0.000039437 0.000133970 3 6 -0.000166301 0.000021820 -0.000048399 4 6 -0.000064062 -0.000053019 -0.000078124 5 6 -0.000014517 0.000001703 -0.000002879 6 6 0.000061790 0.000008232 0.000007380 7 6 0.000006188 0.000012301 0.000020848 8 6 -0.000036771 0.000010812 0.000003460 9 1 0.000007018 -0.000013105 -0.000033391 10 1 -0.000013904 -0.000004873 -0.000027941 11 1 -0.000014411 -0.000012982 0.000011422 12 35 -0.000001174 0.000007006 0.000007778 13 1 -0.000019230 0.000024506 0.000030079 14 6 0.000040322 0.000049586 -0.000036554 15 6 0.000052465 -0.000075756 0.000039751 16 1 -0.000061079 -0.000084907 0.000007463 17 1 -0.000041529 0.000093397 0.000098497 18 1 -0.000038163 0.000044887 -0.000141612 19 1 -0.000011722 -0.000013945 0.000057370 20 1 -0.000010241 -0.000042083 -0.000008217 21 1 -0.000040429 -0.000023862 -0.000000265 22 1 0.000033123 -0.000058974 -0.000015303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322997 RMS 0.000065598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000277050 RMS 0.000046654 Search for a local minimum. Step number 19 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 DE= -1.96D-06 DEPred=-1.53D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 2.3798D+00 1.0195D-01 Trust test= 1.28D+00 RLast= 3.40D-02 DXMaxT set to 1.42D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00095 0.00140 0.00398 0.01549 0.01649 Eigenvalues --- 0.01893 0.02105 0.02135 0.02206 0.02229 Eigenvalues --- 0.02245 0.02249 0.02260 0.02333 0.03043 Eigenvalues --- 0.06829 0.07040 0.07172 0.07325 0.14591 Eigenvalues --- 0.14889 0.15961 0.15997 0.15997 0.16004 Eigenvalues --- 0.16012 0.16109 0.16168 0.16225 0.16914 Eigenvalues --- 0.17194 0.21995 0.22830 0.23473 0.23713 Eigenvalues --- 0.24966 0.25006 0.29241 0.30690 0.31432 Eigenvalues --- 0.31877 0.32243 0.33796 0.34293 0.34453 Eigenvalues --- 0.34723 0.35490 0.35540 0.35849 0.35914 Eigenvalues --- 0.36325 0.39296 0.40880 0.42627 0.45521 Eigenvalues --- 0.46685 0.47450 0.48155 0.55384 0.60418 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 RFO step: Lambda=-1.37292277D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.33655 0.26294 -0.63155 0.03205 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00271933 RMS(Int)= 0.00000970 Iteration 2 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85380 0.00005 -0.00022 0.00008 -0.00014 2.85366 R2 2.05610 0.00000 -0.00009 0.00004 -0.00005 2.05605 R3 2.06556 -0.00004 0.00013 -0.00006 0.00007 2.06564 R4 2.06799 0.00007 -0.00011 0.00009 -0.00002 2.06797 R5 2.81521 -0.00028 0.00055 -0.00049 0.00006 2.81527 R6 2.53325 0.00006 0.00003 0.00004 0.00007 2.53333 R7 2.64984 -0.00006 0.00001 -0.00003 -0.00002 2.64982 R8 2.64717 -0.00002 -0.00004 -0.00001 -0.00005 2.64712 R9 2.61701 0.00002 -0.00003 0.00002 -0.00001 2.61700 R10 2.04266 0.00004 -0.00003 0.00005 0.00002 2.04268 R11 2.62132 0.00004 -0.00004 0.00006 0.00002 2.62134 R12 3.63228 0.00001 -0.00005 0.00004 -0.00002 3.63227 R13 2.62769 0.00003 -0.00002 0.00001 -0.00000 2.62769 R14 2.04334 -0.00001 0.00001 -0.00001 0.00000 2.04334 R15 2.62515 0.00001 -0.00001 0.00003 0.00002 2.62517 R16 2.04772 0.00000 -0.00001 0.00001 -0.00000 2.04772 R17 2.04491 0.00004 -0.00006 0.00005 -0.00001 2.04490 R18 2.83064 0.00008 0.00013 0.00010 0.00023 2.83087 R19 2.05344 0.00006 -0.00010 0.00009 -0.00001 2.05344 R20 2.06955 0.00010 -0.00002 0.00018 0.00016 2.06971 R21 2.06891 0.00014 -0.00018 0.00028 0.00010 2.06902 R22 2.05742 0.00015 -0.00009 0.00032 0.00023 2.05765 A1 1.95760 -0.00000 0.00031 -0.00007 0.00025 1.95785 A2 1.93344 0.00003 -0.00032 0.00023 -0.00009 1.93335 A3 1.94566 -0.00004 0.00025 -0.00027 -0.00003 1.94563 A4 1.88576 0.00000 0.00010 0.00009 0.00019 1.88595 A5 1.87106 0.00000 -0.00018 -0.00001 -0.00019 1.87087 A6 1.86636 0.00001 -0.00017 0.00004 -0.00014 1.86622 A7 2.02892 0.00006 -0.00054 0.00033 -0.00021 2.02871 A8 2.16065 0.00003 0.00059 -0.00024 0.00035 2.16100 A9 2.09345 -0.00009 -0.00004 -0.00009 -0.00013 2.09332 A10 2.10946 -0.00005 -0.00006 -0.00010 -0.00016 2.10930 A11 2.11560 0.00001 0.00006 0.00009 0.00015 2.11574 A12 2.05809 0.00004 -0.00000 0.00002 0.00002 2.05810 A13 2.09889 -0.00002 0.00004 -0.00003 0.00002 2.09891 A14 2.09272 0.00003 -0.00007 0.00008 0.00002 2.09273 A15 2.09131 -0.00001 0.00002 -0.00006 -0.00003 2.09128 A16 2.12657 0.00001 -0.00007 0.00005 -0.00002 2.12655 A17 2.07689 -0.00001 0.00003 -0.00002 0.00001 2.07690 A18 2.07964 0.00000 0.00004 -0.00002 0.00001 2.07965 A19 2.06162 -0.00003 0.00006 -0.00007 -0.00001 2.06161 A20 2.10862 0.00000 0.00003 -0.00001 0.00002 2.10863 A21 2.11291 0.00002 -0.00009 0.00008 -0.00001 2.11290 A22 2.10889 0.00000 -0.00001 0.00003 0.00002 2.10891 A23 2.08286 0.00003 -0.00013 0.00012 -0.00001 2.08285 A24 2.09143 -0.00003 0.00014 -0.00015 -0.00001 2.09142 A25 2.11200 -0.00001 -0.00002 -0.00000 -0.00002 2.11198 A26 2.09299 0.00002 0.00004 0.00005 0.00009 2.09309 A27 2.07805 -0.00000 -0.00002 -0.00005 -0.00007 2.07797 A28 2.24239 0.00011 -0.00002 0.00011 0.00009 2.24248 A29 2.04661 -0.00004 -0.00011 0.00002 -0.00009 2.04652 A30 1.99392 -0.00007 0.00012 -0.00012 0.00000 1.99392 A31 1.92883 0.00004 0.00010 0.00013 0.00023 1.92906 A32 1.92856 -0.00008 0.00035 -0.00042 -0.00007 1.92849 A33 1.98242 0.00004 -0.00012 0.00007 -0.00005 1.98236 A34 1.85602 0.00001 -0.00005 0.00010 0.00005 1.85607 A35 1.87948 -0.00002 -0.00017 0.00015 -0.00003 1.87946 A36 1.88331 0.00001 -0.00011 -0.00002 -0.00013 1.88318 D1 -2.93839 -0.00004 -0.00492 -0.00292 -0.00783 -2.94622 D2 0.22264 -0.00004 -0.00577 -0.00313 -0.00890 0.21375 D3 -0.82972 -0.00001 -0.00480 -0.00269 -0.00749 -0.83721 D4 2.33132 -0.00002 -0.00565 -0.00290 -0.00855 2.32276 D5 1.24639 -0.00001 -0.00507 -0.00267 -0.00774 1.23865 D6 -1.87577 -0.00001 -0.00592 -0.00288 -0.00880 -1.88457 D7 2.50646 0.00002 0.00009 -0.00026 -0.00017 2.50629 D8 -0.62593 0.00001 0.00044 -0.00054 -0.00010 -0.62603 D9 -0.65378 0.00002 0.00091 -0.00006 0.00085 -0.65292 D10 2.49702 0.00001 0.00127 -0.00034 0.00092 2.49794 D11 -0.02152 -0.00002 0.00098 -0.00068 0.00030 -0.02122 D12 3.09385 -0.00001 0.00013 0.00016 0.00029 3.09414 D13 3.14019 -0.00003 0.00010 -0.00090 -0.00080 3.13939 D14 -0.02762 -0.00001 -0.00075 -0.00006 -0.00081 -0.02843 D15 3.12459 -0.00001 0.00046 -0.00036 0.00009 3.12468 D16 -0.04184 -0.00001 0.00058 -0.00043 0.00015 -0.04168 D17 -0.02591 0.00000 0.00012 -0.00009 0.00003 -0.02589 D18 3.09085 -0.00000 0.00024 -0.00015 0.00009 3.09093 D19 -3.12355 0.00001 -0.00041 0.00035 -0.00006 -3.12361 D20 -0.00059 0.00001 -0.00040 0.00026 -0.00014 -0.00073 D21 0.02698 -0.00000 -0.00006 0.00007 0.00001 0.02699 D22 -3.13324 -0.00000 -0.00006 -0.00001 -0.00007 -3.13331 D23 0.01058 -0.00000 -0.00005 -0.00000 -0.00005 0.01053 D24 3.13829 -0.00000 -0.00021 0.00010 -0.00011 3.13817 D25 -3.10620 -0.00000 -0.00017 0.00006 -0.00011 -3.10631 D26 0.02151 0.00000 -0.00033 0.00016 -0.00017 0.02133 D27 0.00456 0.00000 -0.00008 0.00011 0.00003 0.00459 D28 3.13587 0.00001 -0.00028 0.00033 0.00005 3.13592 D29 -3.12313 0.00000 0.00008 0.00001 0.00009 -3.12304 D30 0.00818 0.00001 -0.00012 0.00023 0.00011 0.00830 D31 -0.00364 -0.00000 0.00013 -0.00012 0.00001 -0.00363 D32 3.13921 0.00000 0.00007 -0.00001 0.00006 3.13926 D33 -3.13493 -0.00001 0.00033 -0.00034 -0.00001 -3.13494 D34 0.00792 -0.00001 0.00027 -0.00023 0.00004 0.00796 D35 -0.01247 0.00000 -0.00006 0.00003 -0.00003 -0.01251 D36 -3.13560 0.00000 -0.00007 0.00012 0.00005 -3.13555 D37 3.12785 -0.00000 0.00000 -0.00008 -0.00008 3.12778 D38 0.00473 -0.00000 0.00000 0.00001 0.00001 0.00473 D39 2.04798 0.00003 -0.00567 0.00402 -0.00166 2.04632 D40 -2.18573 0.00001 -0.00546 0.00397 -0.00150 -2.18722 D41 -0.06649 -0.00001 -0.00544 0.00368 -0.00176 -0.06825 D42 -1.06805 0.00001 -0.00484 0.00320 -0.00164 -1.06970 D43 0.98143 -0.00001 -0.00463 0.00315 -0.00148 0.97995 D44 3.10066 -0.00002 -0.00460 0.00286 -0.00174 3.09892 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.015438 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-6.722353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029139 0.371033 -0.010667 2 6 0 0.005779 0.049721 1.464660 3 6 0 1.327513 0.008800 2.150793 4 6 0 1.468484 0.468298 3.468069 5 6 0 2.698679 0.406025 4.100980 6 6 0 3.825042 -0.093503 3.463820 7 6 0 3.694504 -0.533711 2.151304 8 6 0 2.468629 -0.477850 1.500208 9 1 0 2.398362 -0.833398 0.480593 10 1 0 4.562232 -0.925654 1.633968 11 1 0 4.778729 -0.129619 3.972115 12 35 0 2.852129 1.051265 5.905041 13 1 0 0.619396 0.893929 3.984132 14 6 0 -1.114093 -0.211645 2.153663 15 6 0 -2.529473 -0.222061 1.663057 16 1 0 -2.962190 -1.223514 1.760027 17 1 0 -3.151121 0.442479 2.271904 18 1 0 -2.632237 0.083387 0.622979 19 1 0 -1.003384 -0.474339 3.202236 20 1 0 -0.965155 0.575596 -0.402216 21 1 0 0.656964 1.243940 -0.207426 22 1 0 0.442678 -0.456980 -0.594549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510092 0.000000 3 C 2.547332 1.489776 0.000000 4 C 3.766004 2.515624 1.402223 0.000000 5 C 4.902378 3.785346 2.416839 1.384858 0.000000 6 C 5.166889 4.313227 2.823501 2.422602 1.387153 7 C 4.350584 3.797178 2.428366 2.773636 2.382437 8 C 2.992400 2.518973 1.400797 2.401658 2.756478 9 H 2.702815 2.733631 2.155362 3.388820 3.838432 10 H 4.993511 4.662754 3.406423 3.857240 3.366355 11 H 6.218667 5.394492 3.904775 3.401365 2.151773 12 Br 6.589962 5.368592 4.183965 2.862368 1.922113 13 H 4.071885 2.727078 2.155462 1.080940 2.138953 14 C 2.516112 1.340579 2.451539 2.976523 4.325596 15 C 3.114419 2.557485 3.894551 4.440533 5.802718 16 H 3.824393 3.243025 4.480273 5.040884 6.338840 17 H 3.915263 3.282060 4.501212 4.772026 6.129193 18 H 2.750849 2.769240 4.244926 5.005857 6.373323 19 H 3.479009 2.076589 2.602314 2.658828 3.909994 20 H 1.088015 2.168982 3.477850 4.573098 5.807857 21 H 1.093089 2.155475 2.745251 3.843105 4.840771 22 H 1.094321 2.165171 2.921778 4.291071 5.280370 6 7 8 9 10 6 C 0.000000 7 C 1.390512 0.000000 8 C 2.417302 1.389178 0.000000 9 H 3.388585 2.135667 1.082113 0.000000 10 H 2.141094 1.083608 2.145132 2.453797 0.000000 11 H 1.081289 2.157357 3.401198 4.283945 2.479410 12 Br 2.866463 4.160804 4.678441 5.760425 5.007467 13 H 3.394394 3.854050 3.386933 4.292221 4.937621 14 C 5.111313 4.819371 3.651543 3.939934 5.744611 15 C 6.605992 6.250872 5.007292 5.104460 7.126582 16 H 7.088466 6.703768 5.487924 5.524912 7.531370 17 H 7.097520 6.915929 5.746660 5.969373 7.859679 18 H 7.056778 6.537907 5.206088 5.115437 7.334892 19 H 4.850481 4.814368 3.866754 4.371286 5.799934 20 H 6.191924 5.428024 4.064461 3.752048 6.078799 21 H 5.030261 4.236779 3.026996 2.796636 4.832079 22 H 5.295552 4.256756 2.914262 2.263255 4.707087 11 12 13 14 15 11 H 0.000000 12 Br 2.973630 0.000000 13 H 4.283438 2.949533 0.000000 14 C 6.167564 5.603453 2.752797 0.000000 15 C 7.664862 6.969751 4.067948 1.498034 0.000000 16 H 8.124763 7.494136 4.717835 2.143430 1.095242 17 H 8.130223 7.043388 4.165613 2.142742 1.094876 18 H 8.135385 7.675626 4.746308 2.175959 1.088862 19 H 5.843319 4.949506 2.262064 1.086632 2.182124 20 H 7.254261 7.387788 4.674632 2.678517 2.710849 21 H 6.028613 6.497548 4.206314 3.290914 3.975078 22 H 6.305785 7.094007 4.777081 3.168027 3.739739 16 17 18 19 20 16 H 0.000000 17 H 1.753067 0.000000 18 H 1.763444 1.765542 0.000000 19 H 2.545221 2.513731 3.101094 0.000000 20 H 3.449672 3.456455 2.018033 3.754451 0.000000 21 H 4.801820 4.614209 3.585428 4.163536 1.765190 22 H 4.210074 4.684118 3.351040 4.062877 1.756474 21 22 21 H 0.000000 22 H 1.757530 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.544862 0.843277 0.820006 2 6 0 -2.513879 -0.010008 0.120467 3 6 0 -1.150811 0.577202 -0.008620 4 6 0 -0.007868 -0.228369 0.096103 5 6 0 1.252761 0.327063 -0.045813 6 6 0 1.433181 1.682187 -0.280930 7 6 0 0.303589 2.488431 -0.367628 8 6 0 -0.968755 1.948876 -0.226792 9 1 0 -1.828149 2.601781 -0.305060 10 1 0 0.421780 3.550259 -0.548628 11 1 0 2.425484 2.099222 -0.383897 12 35 0 2.794807 -0.809718 0.110216 13 1 0 -0.109597 -1.282810 0.311136 14 6 0 -2.770994 -1.222739 -0.389756 15 6 0 -4.057681 -1.989595 -0.368041 16 1 0 -4.424204 -2.153695 -1.387005 17 1 0 -3.905038 -2.982188 0.068093 18 1 0 -4.849647 -1.495820 0.192848 19 1 0 -1.960836 -1.725243 -0.911199 20 1 0 -4.450349 0.286245 1.051488 21 1 0 -3.145819 1.244959 1.755025 22 1 0 -3.839940 1.699457 0.205657 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4189316 0.3786562 0.3074805 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8174132205 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000032 0.000014 0.000007 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) = -2961.93247373 A.U. after 8 cycles NFock= 8 Conv=0.66D-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 -0.000010936 0.000116250 -0.000042184 2 6 0.000308948 -0.000005434 0.000164996 3 6 -0.000192078 0.000020022 -0.000059293 4 6 -0.000051589 -0.000043071 -0.000052495 5 6 -0.000010709 0.000000695 -0.000008368 6 6 0.000059715 0.000008391 0.000004054 7 6 0.000006980 0.000010395 0.000026735 8 6 -0.000013034 -0.000001799 0.000008936 9 1 0.000009348 -0.000009725 -0.000024648 10 1 -0.000013541 -0.000003137 -0.000029002 11 1 -0.000014598 -0.000011214 0.000011872 12 35 -0.000001173 0.000004490 0.000010478 13 1 -0.000008356 0.000027255 0.000022223 14 6 0.000000990 0.000017641 -0.000108418 15 6 0.000058062 -0.000068433 -0.000000756 16 1 -0.000032061 -0.000039612 0.000015571 17 1 -0.000014180 0.000067371 0.000077312 18 1 -0.000031647 0.000024751 -0.000067597 19 1 -0.000020543 -0.000015440 0.000054830 20 1 -0.000018815 -0.000022774 0.000001137 21 1 -0.000032436 -0.000026648 -0.000003572 22 1 0.000021651 -0.000049974 -0.000001810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308948 RMS 0.000060809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244350 RMS 0.000038974 Search for a local minimum. Step number 20 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 DE= -8.74D-07 DEPred=-6.72D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 2.07D-02 DXMaxT set to 1.42D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 0 Eigenvalues --- 0.00093 0.00118 0.00367 0.01575 0.01653 Eigenvalues --- 0.01887 0.02106 0.02136 0.02205 0.02227 Eigenvalues --- 0.02241 0.02249 0.02262 0.02334 0.02970 Eigenvalues --- 0.06840 0.06961 0.07133 0.07360 0.14490 Eigenvalues --- 0.14963 0.15950 0.15997 0.15999 0.16006 Eigenvalues --- 0.16026 0.16076 0.16156 0.16215 0.16979 Eigenvalues --- 0.17201 0.21986 0.23073 0.23479 0.23758 Eigenvalues --- 0.24972 0.25030 0.29098 0.30772 0.31510 Eigenvalues --- 0.31841 0.32253 0.34015 0.34258 0.34494 Eigenvalues --- 0.34922 0.35297 0.35540 0.35849 0.35984 Eigenvalues --- 0.36182 0.39577 0.41193 0.42736 0.45335 Eigenvalues --- 0.46762 0.47420 0.47913 0.51348 0.60043 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 RFO step: Lambda=-9.00178673D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.49059 -1.75576 -0.34945 0.61462 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00280184 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000953 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85366 0.00005 -0.00001 0.00005 0.00004 2.85370 R2 2.05605 0.00001 0.00001 -0.00004 -0.00003 2.05602 R3 2.06564 -0.00004 -0.00002 -0.00001 -0.00003 2.06561 R4 2.06797 0.00005 0.00009 -0.00003 0.00006 2.06803 R5 2.81527 -0.00024 -0.00046 -0.00010 -0.00055 2.81472 R6 2.53333 0.00002 0.00009 -0.00001 0.00008 2.53341 R7 2.64982 -0.00004 -0.00004 0.00001 -0.00003 2.64979 R8 2.64712 0.00000 -0.00004 0.00006 0.00002 2.64714 R9 2.61700 0.00002 0.00001 0.00001 0.00002 2.61702 R10 2.04268 0.00003 0.00006 -0.00002 0.00005 2.04273 R11 2.62134 0.00003 0.00007 -0.00001 0.00006 2.62140 R12 3.63227 0.00001 0.00003 0.00003 0.00006 3.63232 R13 2.62769 0.00002 0.00001 -0.00001 0.00000 2.62769 R14 2.04334 -0.00001 -0.00001 -0.00001 -0.00002 2.04332 R15 2.62517 0.00001 0.00004 -0.00000 0.00004 2.62520 R16 2.04772 0.00000 0.00001 0.00000 0.00001 2.04773 R17 2.04490 0.00003 0.00004 -0.00002 0.00003 2.04492 R18 2.83087 0.00001 0.00025 -0.00015 0.00010 2.83097 R19 2.05344 0.00005 0.00008 0.00003 0.00011 2.05355 R20 2.06971 0.00005 0.00028 -0.00017 0.00011 2.06982 R21 2.06902 0.00009 0.00035 -0.00007 0.00027 2.06929 R22 2.05765 0.00007 0.00046 -0.00024 0.00022 2.05787 A1 1.95785 -0.00001 0.00007 -0.00006 0.00002 1.95786 A2 1.93335 0.00003 0.00017 0.00002 0.00018 1.93353 A3 1.94563 -0.00004 -0.00027 -0.00005 -0.00032 1.94532 A4 1.88595 0.00000 0.00019 0.00007 0.00026 1.88621 A5 1.87087 0.00001 -0.00013 0.00000 -0.00013 1.87074 A6 1.86622 0.00001 -0.00004 0.00003 -0.00001 1.86621 A7 2.02871 0.00010 0.00020 0.00015 0.00035 2.02906 A8 2.16100 -0.00004 -0.00002 -0.00016 -0.00019 2.16082 A9 2.09332 -0.00007 -0.00017 0.00001 -0.00016 2.09316 A10 2.10930 -0.00004 -0.00020 0.00004 -0.00016 2.10914 A11 2.11574 0.00003 0.00017 0.00008 0.00024 2.11599 A12 2.05810 0.00002 0.00003 -0.00012 -0.00008 2.05802 A13 2.09891 -0.00001 -0.00002 0.00005 0.00003 2.09894 A14 2.09273 0.00002 0.00008 0.00008 0.00016 2.09290 A15 2.09128 -0.00001 -0.00007 -0.00013 -0.00020 2.09108 A16 2.12655 0.00001 0.00003 0.00004 0.00008 2.12662 A17 2.07690 -0.00001 -0.00002 -0.00003 -0.00005 2.07685 A18 2.07965 -0.00000 -0.00002 -0.00001 -0.00003 2.07963 A19 2.06161 -0.00003 -0.00007 -0.00006 -0.00013 2.06147 A20 2.10863 0.00000 -0.00001 -0.00000 -0.00001 2.10862 A21 2.11290 0.00002 0.00008 0.00007 0.00014 2.11305 A22 2.10891 0.00001 0.00003 0.00002 0.00006 2.10896 A23 2.08285 0.00003 0.00011 0.00007 0.00018 2.08304 A24 2.09142 -0.00004 -0.00015 -0.00009 -0.00024 2.09119 A25 2.11198 -0.00000 -0.00002 0.00007 0.00005 2.11203 A26 2.09309 0.00001 0.00010 0.00003 0.00013 2.09322 A27 2.07797 -0.00001 -0.00009 -0.00009 -0.00018 2.07779 A28 2.24248 0.00011 0.00014 0.00047 0.00061 2.24310 A29 2.04652 -0.00003 -0.00004 -0.00003 -0.00007 2.04645 A30 1.99392 -0.00008 -0.00009 -0.00044 -0.00053 1.99339 A31 1.92906 0.00002 0.00027 0.00001 0.00028 1.92934 A32 1.92849 -0.00009 -0.00044 -0.00023 -0.00066 1.92782 A33 1.98236 0.00005 0.00002 0.00036 0.00038 1.98274 A34 1.85607 0.00001 0.00014 -0.00014 -0.00001 1.85607 A35 1.87946 -0.00001 0.00012 0.00004 0.00016 1.87962 A36 1.88318 0.00001 -0.00009 -0.00007 -0.00016 1.88302 D1 -2.94622 -0.00003 -0.00733 -0.00028 -0.00761 -2.95384 D2 0.21375 -0.00002 -0.00812 0.00014 -0.00798 0.20577 D3 -0.83721 -0.00001 -0.00691 -0.00023 -0.00714 -0.84435 D4 2.32276 -0.00000 -0.00770 0.00020 -0.00750 2.31526 D5 1.23865 -0.00000 -0.00703 -0.00021 -0.00724 1.23141 D6 -1.88457 0.00000 -0.00782 0.00021 -0.00760 -1.89217 D7 2.50629 0.00001 -0.00008 0.00025 0.00016 2.50645 D8 -0.62603 0.00000 -0.00035 0.00027 -0.00008 -0.62611 D9 -0.65292 0.00001 0.00067 -0.00016 0.00051 -0.65241 D10 2.49794 -0.00000 0.00041 -0.00014 0.00027 2.49821 D11 -0.02122 -0.00002 -0.00049 -0.00060 -0.00109 -0.02231 D12 3.09414 -0.00001 0.00030 -0.00049 -0.00019 3.09395 D13 3.13939 -0.00002 -0.00131 -0.00016 -0.00147 3.13792 D14 -0.02843 -0.00001 -0.00052 -0.00005 -0.00057 -0.02901 D15 3.12468 -0.00001 -0.00031 -0.00007 -0.00038 3.12430 D16 -0.04168 -0.00001 -0.00034 -0.00025 -0.00059 -0.04228 D17 -0.02589 -0.00000 -0.00005 -0.00009 -0.00014 -0.02603 D18 3.09093 -0.00000 -0.00008 -0.00028 -0.00036 3.09058 D19 -3.12361 0.00001 0.00032 0.00000 0.00032 -3.12329 D20 -0.00073 0.00001 0.00018 0.00008 0.00026 -0.00047 D21 0.02699 -0.00000 0.00006 0.00003 0.00009 0.02708 D22 -3.13331 -0.00000 -0.00008 0.00010 0.00002 -3.13329 D23 0.01053 -0.00000 -0.00004 0.00010 0.00006 0.01059 D24 3.13817 0.00000 0.00001 0.00002 0.00003 3.13820 D25 -3.10631 0.00000 -0.00001 0.00028 0.00027 -3.10604 D26 0.02133 0.00001 0.00004 0.00020 0.00024 0.02157 D27 0.00459 0.00000 0.00012 -0.00004 0.00009 0.00467 D28 3.13592 0.00001 0.00035 -0.00003 0.00032 3.13624 D29 -3.12304 -0.00000 0.00007 0.00004 0.00011 -3.12292 D30 0.00830 0.00001 0.00030 0.00005 0.00035 0.00865 D31 -0.00363 -0.00000 -0.00011 -0.00003 -0.00014 -0.00377 D32 3.13926 0.00000 0.00003 -0.00009 -0.00006 3.13920 D33 -3.13494 -0.00001 -0.00034 -0.00004 -0.00038 -3.13531 D34 0.00796 -0.00001 -0.00019 -0.00010 -0.00029 0.00766 D35 -0.01251 0.00000 0.00002 0.00003 0.00005 -0.01245 D36 -3.13555 0.00000 0.00015 -0.00004 0.00011 -3.13544 D37 3.12778 -0.00000 -0.00012 0.00010 -0.00003 3.12775 D38 0.00473 0.00000 0.00001 0.00002 0.00003 0.00477 D39 2.04632 0.00003 0.00290 0.00025 0.00315 2.04947 D40 -2.18722 0.00001 0.00297 -0.00006 0.00291 -2.18432 D41 -0.06825 -0.00001 0.00253 -0.00006 0.00247 -0.06577 D42 -1.06970 0.00002 0.00213 0.00014 0.00227 -1.06743 D43 0.97995 -0.00001 0.00219 -0.00017 0.00203 0.98197 D44 3.09892 -0.00002 0.00176 -0.00017 0.00159 3.10051 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.014944 0.001800 NO RMS Displacement 0.002802 0.001200 NO Predicted change in Energy=-3.577125D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029144 0.370812 -0.011303 2 6 0 0.006256 0.049350 1.464022 3 6 0 1.327683 0.008626 2.150127 4 6 0 1.468191 0.467858 3.467529 5 6 0 2.698152 0.405452 4.100907 6 6 0 3.824853 -0.093896 3.464139 7 6 0 3.694780 -0.533676 2.151433 8 6 0 2.469127 -0.477740 1.499886 9 1 0 2.399449 -0.833114 0.480155 10 1 0 4.562590 -0.925470 1.634110 11 1 0 4.778230 -0.130354 3.972968 12 35 0 2.850811 1.050338 5.905193 13 1 0 0.619058 0.893625 3.983459 14 6 0 -1.113574 -0.211975 2.153191 15 6 0 -2.529481 -0.221154 1.663921 16 1 0 -2.963958 -1.221683 1.763193 17 1 0 -3.149067 0.445644 2.272661 18 1 0 -2.633238 0.082995 0.623441 19 1 0 -1.002641 -0.474993 3.201721 20 1 0 -0.966145 0.567689 -0.404223 21 1 0 0.650818 1.248220 -0.207481 22 1 0 0.449568 -0.454354 -0.594360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510115 0.000000 3 C 2.547383 1.489485 0.000000 4 C 3.765972 2.515242 1.402207 0.000000 5 C 4.902557 3.785006 2.416857 1.384870 0.000000 6 C 5.167403 4.313081 2.823649 2.422691 1.387183 7 C 4.351139 3.797060 2.428424 2.773604 2.382368 8 C 2.992866 2.518897 1.400807 2.401592 2.756408 9 H 2.703574 2.733882 2.155463 3.388831 3.838374 10 H 4.993983 4.662551 3.406382 3.857213 3.366388 11 H 6.219276 5.394333 3.904912 3.401423 2.151785 12 Br 6.590029 5.368190 4.183970 2.862364 1.922143 13 H 4.071788 2.726882 2.155569 1.080966 2.138864 14 C 2.516044 1.340621 2.451205 2.975763 4.324820 15 C 3.115022 2.557948 3.894471 4.439496 5.801696 16 H 3.826687 3.244565 4.481245 5.040164 6.338135 17 H 3.914475 3.281312 4.499698 4.769410 6.126505 18 H 2.752093 2.770314 4.245608 5.005864 6.373418 19 H 3.479007 2.076633 2.601950 2.657938 3.908911 20 H 1.088001 2.169004 3.478347 4.574541 5.809439 21 H 1.093073 2.155614 2.748282 3.844836 4.843969 22 H 1.094354 2.164990 2.918501 4.288008 5.276450 6 7 8 9 10 6 C 0.000000 7 C 1.390512 0.000000 8 C 2.417358 1.389197 0.000000 9 H 3.388567 2.135584 1.082127 0.000000 10 H 2.141210 1.083614 2.145010 2.453431 0.000000 11 H 1.081279 2.157434 3.401289 4.283949 2.479711 12 Br 2.866491 4.160781 4.678401 5.760396 5.007609 13 H 3.394409 3.854034 3.386965 4.292385 4.937610 14 C 5.110830 4.819104 3.651463 3.940329 5.744332 15 C 6.605644 6.251141 5.007876 5.105894 7.127021 16 H 7.088940 6.705436 5.490099 5.528409 7.533481 17 H 7.095511 6.914623 5.745774 5.969450 7.858585 18 H 7.057463 6.539025 5.207370 5.117394 7.336102 19 H 4.849618 4.813763 3.866448 4.371429 5.799322 20 H 6.193188 5.428499 4.064436 3.751213 6.078753 21 H 5.035531 4.243269 3.033197 2.804016 4.839251 22 H 5.290926 4.251714 2.909473 2.258335 4.701594 11 12 13 14 15 11 H 0.000000 12 Br 2.973629 0.000000 13 H 4.283381 2.949295 0.000000 14 C 6.166976 5.602437 2.752135 0.000000 15 C 7.664371 6.967971 4.066484 1.498087 0.000000 16 H 8.124997 7.491981 4.716155 2.143719 1.095300 17 H 8.128029 7.039849 4.162485 2.142421 1.095021 18 H 8.136012 7.675119 4.745975 2.176355 1.088977 19 H 5.842265 4.948181 2.261446 1.086692 2.181858 20 H 7.255681 7.389914 4.676629 2.677681 2.709892 21 H 6.034248 6.499531 4.206034 3.289076 3.971839 22 H 6.301014 7.090434 4.775165 3.170362 3.745524 16 17 18 19 20 16 H 0.000000 17 H 1.753226 0.000000 18 H 1.763688 1.765651 0.000000 19 H 2.544341 2.513537 3.101245 0.000000 20 H 3.448304 3.456263 2.017478 3.753844 0.000000 21 H 4.801102 4.608075 3.582345 4.162457 1.765333 22 H 4.218887 4.688281 3.357897 4.064426 1.756407 21 22 21 H 0.000000 22 H 1.757537 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545365 0.843291 0.819485 2 6 0 -2.513786 -0.009465 0.120131 3 6 0 -1.150992 0.577735 -0.008534 4 6 0 -0.008168 -0.227978 0.096184 5 6 0 1.252561 0.327247 -0.045771 6 6 0 1.433313 1.682361 -0.280869 7 6 0 0.303815 2.488757 -0.367386 8 6 0 -0.968637 1.949399 -0.226575 9 1 0 -1.827814 2.602612 -0.304846 10 1 0 0.421930 3.550612 -0.548303 11 1 0 2.425701 2.099089 -0.384146 12 35 0 2.794386 -0.809884 0.110235 13 1 0 -0.109849 -1.282403 0.311447 14 6 0 -2.770403 -1.222366 -0.390048 15 6 0 -4.056104 -1.990962 -0.367747 16 1 0 -4.421662 -2.158169 -1.386614 17 1 0 -3.901751 -2.982365 0.070847 18 1 0 -4.849434 -1.497505 0.191717 19 1 0 -1.959973 -1.724491 -0.911557 20 1 0 -4.453669 0.287905 1.043713 21 1 0 -3.149464 1.239114 1.758312 22 1 0 -3.834937 1.703433 0.207999 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4183694 0.3787672 0.3075202 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8295007344 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000033 -0.000023 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) = -2961.93247447 A.U. after 9 cycles NFock= 9 Conv=0.35D-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 -0.000011468 0.000021930 -0.000020450 2 6 0.000095782 0.000005937 0.000062687 3 6 -0.000068577 -0.000002897 -0.000031386 4 6 -0.000012415 -0.000004026 0.000000787 5 6 0.000003304 0.000000618 -0.000006299 6 6 0.000013185 0.000003809 0.000003061 7 6 -0.000001051 0.000002069 0.000005740 8 6 0.000009155 -0.000002180 0.000007602 9 1 0.000000535 -0.000002351 -0.000007165 10 1 -0.000003999 -0.000000030 -0.000008831 11 1 -0.000003957 -0.000002458 0.000003653 12 35 -0.000000637 0.000000487 0.000004320 13 1 -0.000003789 0.000006586 0.000000317 14 6 -0.000021043 -0.000008035 -0.000063552 15 6 0.000023581 -0.000015306 -0.000014373 16 1 0.000001400 0.000001253 0.000010575 17 1 0.000003062 0.000010705 0.000018672 18 1 -0.000009067 0.000000881 0.000004540 19 1 -0.000006482 -0.000001065 0.000021096 20 1 -0.000007922 0.000000099 0.000005645 21 1 -0.000006331 -0.000005923 -0.000003872 22 1 0.000006732 -0.000010104 0.000007233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095782 RMS 0.000020539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073387 RMS 0.000012918 Search for a local minimum. Step number 21 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 DE= -7.38D-07 DEPred=-3.58D-07 R= 2.06D+00 Trust test= 2.06D+00 RLast= 1.96D-02 DXMaxT set to 1.42D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 1 ITU= 0 Eigenvalues --- 0.00087 0.00128 0.00391 0.01559 0.01649 Eigenvalues --- 0.01860 0.02101 0.02136 0.02205 0.02209 Eigenvalues --- 0.02231 0.02247 0.02259 0.02329 0.02877 Eigenvalues --- 0.06732 0.06873 0.07098 0.07322 0.13962 Eigenvalues --- 0.14992 0.15782 0.15989 0.16000 0.16001 Eigenvalues --- 0.16010 0.16065 0.16146 0.16212 0.16488 Eigenvalues --- 0.17168 0.21395 0.22041 0.23479 0.23676 Eigenvalues --- 0.24942 0.24984 0.29065 0.30377 0.31419 Eigenvalues --- 0.31831 0.32203 0.33139 0.34049 0.34481 Eigenvalues --- 0.34838 0.35438 0.35540 0.35850 0.35956 Eigenvalues --- 0.36098 0.38227 0.39890 0.42620 0.45227 Eigenvalues --- 0.46479 0.47239 0.47629 0.48681 0.60208 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.11962544D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.41474 -0.63588 0.22114 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071253 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85370 0.00001 0.00005 -0.00001 0.00004 2.85374 R2 2.05602 0.00001 0.00000 0.00000 0.00000 2.05603 R3 2.06561 -0.00001 -0.00003 0.00002 -0.00001 2.06560 R4 2.06803 0.00001 0.00003 -0.00002 0.00001 2.06804 R5 2.81472 -0.00007 -0.00024 -0.00002 -0.00026 2.81446 R6 2.53341 -0.00000 0.00002 -0.00001 0.00001 2.53341 R7 2.64979 0.00000 -0.00001 0.00002 0.00001 2.64980 R8 2.64714 0.00001 0.00002 -0.00000 0.00002 2.64716 R9 2.61702 0.00001 0.00001 0.00000 0.00002 2.61704 R10 2.04273 0.00001 0.00002 -0.00000 0.00001 2.04274 R11 2.62140 0.00000 0.00002 -0.00001 0.00001 2.62140 R12 3.63232 0.00000 0.00003 0.00000 0.00003 3.63235 R13 2.62769 0.00001 0.00000 0.00001 0.00001 2.62770 R14 2.04332 -0.00000 -0.00001 0.00000 -0.00001 2.04331 R15 2.62520 -0.00000 0.00001 -0.00001 -0.00000 2.62520 R16 2.04773 0.00000 0.00000 -0.00000 0.00000 2.04774 R17 2.04492 0.00001 0.00001 0.00001 0.00002 2.04494 R18 2.83097 -0.00002 -0.00001 -0.00006 -0.00007 2.83091 R19 2.05355 0.00002 0.00005 0.00001 0.00006 2.05361 R20 2.06982 -0.00000 0.00001 -0.00002 -0.00001 2.06981 R21 2.06929 0.00002 0.00009 -0.00002 0.00007 2.06936 R22 2.05787 -0.00000 0.00004 -0.00004 0.00000 2.05787 A1 1.95786 -0.00001 -0.00005 -0.00003 -0.00007 1.95779 A2 1.93353 0.00001 0.00010 0.00000 0.00010 1.93363 A3 1.94532 -0.00002 -0.00013 -0.00002 -0.00014 1.94517 A4 1.88621 0.00000 0.00007 -0.00001 0.00005 1.88627 A5 1.87074 0.00001 -0.00001 0.00007 0.00006 1.87081 A6 1.86621 0.00000 0.00003 -0.00002 0.00001 1.86622 A7 2.02906 0.00004 0.00019 0.00002 0.00021 2.02927 A8 2.16082 -0.00002 -0.00016 -0.00000 -0.00016 2.16066 A9 2.09316 -0.00002 -0.00004 -0.00002 -0.00005 2.09311 A10 2.10914 -0.00002 -0.00003 -0.00004 -0.00007 2.10908 A11 2.11599 0.00002 0.00007 0.00003 0.00010 2.11608 A12 2.05802 0.00000 -0.00004 0.00001 -0.00003 2.05799 A13 2.09894 -0.00000 0.00001 -0.00001 0.00000 2.09894 A14 2.09290 0.00000 0.00006 -0.00005 0.00002 2.09291 A15 2.09108 0.00000 -0.00008 0.00006 -0.00002 2.09106 A16 2.12662 0.00000 0.00004 -0.00001 0.00003 2.12666 A17 2.07685 -0.00000 -0.00002 0.00000 -0.00002 2.07683 A18 2.07963 -0.00000 -0.00001 0.00001 -0.00001 2.07962 A19 2.06147 -0.00001 -0.00005 0.00001 -0.00004 2.06143 A20 2.10862 -0.00000 -0.00001 -0.00001 -0.00001 2.10861 A21 2.11305 0.00001 0.00006 -0.00001 0.00005 2.11310 A22 2.10896 0.00000 0.00002 -0.00000 0.00002 2.10898 A23 2.08304 0.00001 0.00008 -0.00000 0.00008 2.08311 A24 2.09119 -0.00001 -0.00010 0.00000 -0.00009 2.09109 A25 2.11203 0.00000 0.00002 -0.00000 0.00002 2.11204 A26 2.09322 0.00000 0.00004 -0.00002 0.00001 2.09323 A27 2.07779 -0.00000 -0.00006 0.00003 -0.00003 2.07776 A28 2.24310 0.00005 0.00023 0.00006 0.00030 2.24339 A29 2.04645 -0.00002 -0.00001 -0.00004 -0.00005 2.04641 A30 1.99339 -0.00003 -0.00022 -0.00002 -0.00024 1.99315 A31 1.92934 -0.00001 0.00006 -0.00007 -0.00001 1.92933 A32 1.92782 -0.00003 -0.00026 -0.00001 -0.00027 1.92756 A33 1.98274 0.00002 0.00017 0.00005 0.00021 1.98296 A34 1.85607 0.00001 -0.00001 -0.00003 -0.00004 1.85603 A35 1.87962 0.00000 0.00007 0.00004 0.00011 1.87973 A36 1.88302 0.00000 -0.00004 0.00002 -0.00002 1.88300 D1 -2.95384 -0.00000 -0.00143 0.00005 -0.00138 -2.95521 D2 0.20577 -0.00000 -0.00134 0.00002 -0.00132 0.20445 D3 -0.84435 -0.00000 -0.00130 0.00002 -0.00129 -0.84564 D4 2.31526 0.00000 -0.00122 -0.00001 -0.00123 2.31402 D5 1.23141 -0.00000 -0.00129 -0.00002 -0.00131 1.23010 D6 -1.89217 0.00000 -0.00121 -0.00004 -0.00125 -1.89342 D7 2.50645 0.00000 0.00011 -0.00023 -0.00013 2.50632 D8 -0.62611 -0.00000 -0.00001 -0.00017 -0.00018 -0.62629 D9 -0.65241 -0.00000 0.00002 -0.00020 -0.00018 -0.65259 D10 2.49821 -0.00000 -0.00009 -0.00014 -0.00023 2.49798 D11 -0.02231 -0.00001 -0.00052 0.00000 -0.00052 -0.02283 D12 3.09395 0.00000 -0.00014 0.00016 0.00001 3.09396 D13 3.13792 -0.00001 -0.00043 -0.00003 -0.00046 3.13746 D14 -0.02901 0.00000 -0.00006 0.00012 0.00007 -0.02894 D15 3.12430 -0.00000 -0.00018 0.00001 -0.00017 3.12414 D16 -0.04228 -0.00000 -0.00028 0.00006 -0.00022 -0.04250 D17 -0.02603 -0.00000 -0.00006 -0.00005 -0.00011 -0.02614 D18 3.09058 -0.00000 -0.00017 -0.00000 -0.00017 3.09041 D19 -3.12329 0.00000 0.00015 -0.00000 0.00014 -3.12315 D20 -0.00047 0.00000 0.00014 -0.00003 0.00011 -0.00036 D21 0.02708 0.00000 0.00003 0.00006 0.00009 0.02717 D22 -3.13329 -0.00000 0.00003 0.00003 0.00005 -3.13323 D23 0.01059 0.00000 0.00003 0.00001 0.00004 0.01063 D24 3.13820 0.00000 0.00004 0.00007 0.00011 3.13831 D25 -3.10604 0.00000 0.00014 -0.00004 0.00010 -3.10595 D26 0.02157 0.00000 0.00014 0.00002 0.00016 0.02173 D27 0.00467 0.00000 0.00003 0.00003 0.00005 0.00473 D28 3.13624 0.00000 0.00012 0.00001 0.00014 3.13638 D29 -3.12292 -0.00000 0.00003 -0.00003 -0.00001 -3.12293 D30 0.00865 0.00000 0.00012 -0.00005 0.00007 0.00872 D31 -0.00377 -0.00000 -0.00006 -0.00002 -0.00008 -0.00385 D32 3.13920 -0.00000 -0.00004 -0.00002 -0.00006 3.13915 D33 -3.13531 -0.00000 -0.00015 -0.00001 -0.00016 -3.13547 D34 0.00766 -0.00000 -0.00013 -0.00001 -0.00014 0.00753 D35 -0.01245 0.00000 0.00003 -0.00002 0.00001 -0.01245 D36 -3.13544 0.00000 0.00003 0.00001 0.00004 -3.13539 D37 3.12775 -0.00000 0.00001 -0.00002 -0.00002 3.12773 D38 0.00477 0.00000 0.00001 0.00001 0.00002 0.00478 D39 2.04947 0.00001 0.00167 0.00012 0.00179 2.05126 D40 -2.18432 0.00000 0.00154 0.00004 0.00157 -2.18274 D41 -0.06577 -0.00000 0.00141 0.00009 0.00150 -0.06427 D42 -1.06743 0.00001 0.00131 -0.00003 0.00127 -1.06615 D43 0.98197 -0.00001 0.00117 -0.00011 0.00106 0.98303 D44 3.10051 -0.00001 0.00105 -0.00006 0.00098 3.10150 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002954 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-5.401579D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029088 0.370988 -0.011542 2 6 0 0.006475 0.049341 1.463768 3 6 0 1.327750 0.008649 2.149870 4 6 0 1.468093 0.467875 3.467298 5 6 0 2.697951 0.405349 4.100880 6 6 0 3.824744 -0.094062 3.464314 7 6 0 3.694853 -0.533723 2.151545 8 6 0 2.469310 -0.477699 1.499799 9 1 0 2.399816 -0.833035 0.480030 10 1 0 4.562679 -0.925534 1.634257 11 1 0 4.777985 -0.130709 3.973378 12 35 0 2.850301 1.050081 5.905265 13 1 0 0.618936 0.893780 3.983089 14 6 0 -1.113323 -0.212257 2.152895 15 6 0 -2.529384 -0.221114 1.664171 16 1 0 -2.964441 -1.221252 1.764756 17 1 0 -3.148162 0.446695 2.272696 18 1 0 -2.633598 0.082148 0.623476 19 1 0 -1.002302 -0.475391 3.201420 20 1 0 -0.966471 0.566413 -0.404506 21 1 0 0.649532 1.249269 -0.207663 22 1 0 0.450773 -0.453611 -0.594503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902655 3.784857 2.416870 1.384878 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387188 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704008 2.733936 2.155486 3.388842 3.838364 10 H 4.994303 4.662449 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904961 3.401441 2.151779 12 Br 6.590069 5.368027 4.183985 2.862367 1.922159 13 H 4.071647 2.726749 2.155590 1.080973 2.138865 14 C 2.515962 1.340625 2.451050 2.975558 4.324569 15 C 3.115185 2.558103 3.894378 4.439121 5.801297 16 H 3.827751 3.245203 4.481503 5.039757 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125439 18 H 2.752558 2.770768 4.245888 5.005995 6.373556 19 H 3.478973 2.076634 2.601768 2.657686 3.908530 20 H 1.088003 2.168972 3.478418 4.574678 5.809685 21 H 1.093066 2.155698 2.749015 3.845252 4.844767 22 H 1.094360 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390517 0.000000 8 C 2.417375 1.389197 0.000000 9 H 3.388577 2.135573 1.082137 0.000000 10 H 2.141262 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283974 2.479837 12 Br 2.866503 4.160783 4.678397 5.760402 5.007674 13 H 3.394431 3.854035 3.386971 4.292417 4.937613 14 C 5.110606 4.818910 3.651336 3.940303 5.744105 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088871 6.705855 5.490785 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969205 7.857969 18 H 7.057733 6.539387 5.207787 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798935 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036857 4.244868 3.034706 2.805780 4.840987 22 H 5.290270 4.251030 2.908810 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166710 5.602150 2.752027 0.000000 15 C 7.664088 6.967340 4.065992 1.498052 0.000000 16 H 8.124804 7.490927 4.715395 2.143679 1.095294 17 H 8.127085 7.038550 4.161293 2.142228 1.095060 18 H 8.136259 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086725 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035691 6.500073 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746598 16 17 18 19 20 16 H 0.000000 17 H 1.753227 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448670 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606385 3.582165 4.162314 1.765363 22 H 4.221263 4.688679 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181954 0.3788008 0.3075367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8341999251 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000005 0.000011 -0.000012 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) = -2961.93247454 A.U. after 7 cycles NFock= 7 Conv=0.66D-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 -0.000002912 -0.000003077 -0.000004412 2 6 0.000006135 0.000002753 0.000009175 3 6 -0.000004805 -0.000000444 -0.000007517 4 6 0.000000879 0.000001709 0.000006799 5 6 0.000001097 -0.000000624 -0.000001738 6 6 -0.000000667 0.000002052 0.000000294 7 6 -0.000000847 0.000000128 -0.000001083 8 6 0.000003348 -0.000001746 0.000002384 9 1 -0.000001040 0.000000034 -0.000000477 10 1 0.000000268 0.000000720 -0.000000194 11 1 0.000000122 0.000000428 -0.000000171 12 35 0.000000010 0.000000462 0.000000021 13 1 -0.000001397 -0.000000456 -0.000002336 14 6 -0.000006199 -0.000000870 -0.000010609 15 6 0.000003771 -0.000000005 -0.000003092 16 1 0.000001590 0.000001269 0.000002269 17 1 0.000000966 -0.000001822 0.000000639 18 1 -0.000001014 -0.000002042 0.000005085 19 1 0.000000116 -0.000000429 0.000002648 20 1 -0.000000448 0.000001330 0.000001631 21 1 0.000000019 -0.000000070 -0.000000649 22 1 0.000001009 0.000000700 0.000001333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010609 RMS 0.000002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007957 RMS 0.000001772 Search for a local minimum. Step number 22 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 DE= -6.88D-08 DEPred=-5.40D-08 R= 1.27D+00 Trust test= 1.27D+00 RLast= 4.82D-03 DXMaxT set to 1.42D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 1 0 Eigenvalues --- 0.00087 0.00122 0.00385 0.01526 0.01653 Eigenvalues --- 0.01851 0.02101 0.02135 0.02206 0.02210 Eigenvalues --- 0.02229 0.02246 0.02258 0.02327 0.02928 Eigenvalues --- 0.06649 0.06924 0.07074 0.07252 0.13851 Eigenvalues --- 0.15034 0.15424 0.15976 0.15998 0.16003 Eigenvalues --- 0.16007 0.16093 0.16141 0.16226 0.16256 Eigenvalues --- 0.17165 0.20274 0.22007 0.23474 0.23653 Eigenvalues --- 0.24955 0.24985 0.29114 0.30194 0.31479 Eigenvalues --- 0.31928 0.32143 0.32598 0.34059 0.34486 Eigenvalues --- 0.34732 0.35479 0.35540 0.35644 0.35850 Eigenvalues --- 0.36151 0.36619 0.39828 0.42603 0.45181 Eigenvalues --- 0.46446 0.47261 0.47589 0.48653 0.60011 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-1.23309697D-09. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.26719 -0.32863 0.06144 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00009693 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 0.00000 0.00001 0.00000 0.00001 2.85375 R2 2.05603 -0.00000 0.00000 -0.00000 0.00000 2.05603 R3 2.06560 0.00000 -0.00000 0.00000 -0.00000 2.06560 R4 2.06804 -0.00000 -0.00000 -0.00000 -0.00000 2.06804 R5 2.81446 -0.00000 -0.00004 0.00001 -0.00002 2.81444 R6 2.53341 -0.00000 -0.00000 0.00000 -0.00000 2.53341 R7 2.64980 0.00000 0.00001 0.00000 0.00001 2.64981 R8 2.64716 0.00000 0.00000 -0.00000 0.00000 2.64716 R9 2.61704 -0.00000 0.00000 -0.00000 -0.00000 2.61704 R10 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R11 2.62140 -0.00000 -0.00000 -0.00000 -0.00000 2.62140 R12 3.63235 0.00000 0.00000 -0.00000 0.00000 3.63235 R13 2.62770 0.00000 0.00000 -0.00000 0.00000 2.62770 R14 2.04331 0.00000 -0.00000 0.00000 -0.00000 2.04331 R15 2.62520 -0.00000 -0.00000 -0.00000 -0.00000 2.62520 R16 2.04774 0.00000 0.00000 -0.00000 0.00000 2.04774 R17 2.04494 0.00000 0.00000 -0.00000 0.00000 2.04495 R18 2.83091 -0.00001 -0.00002 0.00000 -0.00002 2.83089 R19 2.05361 0.00000 0.00001 -0.00000 0.00001 2.05362 R20 2.06981 -0.00000 -0.00001 0.00000 -0.00001 2.06980 R21 2.06936 -0.00000 0.00000 -0.00000 -0.00000 2.06936 R22 2.05787 -0.00000 -0.00001 -0.00000 -0.00001 2.05786 A1 1.95779 -0.00000 -0.00002 0.00001 -0.00002 1.95777 A2 1.93363 0.00000 0.00002 -0.00001 0.00000 1.93363 A3 1.94517 -0.00000 -0.00002 0.00002 -0.00000 1.94517 A4 1.88627 -0.00000 -0.00000 -0.00001 -0.00001 1.88626 A5 1.87081 0.00000 0.00002 0.00001 0.00003 1.87084 A6 1.86622 -0.00000 0.00000 -0.00001 -0.00000 1.86621 A7 2.02927 0.00000 0.00003 -0.00001 0.00002 2.02930 A8 2.16066 -0.00000 -0.00003 0.00001 -0.00002 2.16064 A9 2.09311 -0.00000 -0.00000 -0.00000 -0.00000 2.09310 A10 2.10908 -0.00000 -0.00001 -0.00000 -0.00001 2.10907 A11 2.11608 0.00000 0.00001 0.00000 0.00001 2.11610 A12 2.05799 -0.00000 -0.00000 0.00000 0.00000 2.05799 A13 2.09894 -0.00000 -0.00000 -0.00000 -0.00000 2.09894 A14 2.09291 -0.00000 -0.00001 -0.00001 -0.00002 2.09289 A15 2.09106 0.00000 0.00001 0.00002 0.00002 2.09108 A16 2.12666 0.00000 0.00000 -0.00000 0.00000 2.12666 A17 2.07683 -0.00000 -0.00000 0.00000 -0.00000 2.07683 A18 2.07962 0.00000 -0.00000 0.00000 0.00000 2.07962 A19 2.06143 0.00000 -0.00000 0.00001 0.00000 2.06143 A20 2.10861 -0.00000 -0.00000 0.00000 -0.00000 2.10861 A21 2.11310 -0.00000 0.00001 -0.00001 -0.00000 2.11310 A22 2.10898 0.00000 0.00000 -0.00000 -0.00000 2.10898 A23 2.08311 -0.00000 0.00001 -0.00001 0.00000 2.08311 A24 2.09109 0.00000 -0.00001 0.00001 0.00000 2.09109 A25 2.11204 0.00000 0.00000 -0.00000 0.00000 2.11205 A26 2.09323 -0.00000 -0.00001 -0.00001 -0.00001 2.09322 A27 2.07776 0.00000 0.00000 0.00001 0.00001 2.07777 A28 2.24339 0.00001 0.00004 -0.00000 0.00004 2.24343 A29 2.04641 -0.00000 -0.00001 -0.00001 -0.00002 2.04639 A30 1.99315 -0.00000 -0.00003 0.00001 -0.00002 1.99313 A31 1.92933 -0.00000 -0.00002 -0.00000 -0.00002 1.92931 A32 1.92756 -0.00000 -0.00003 0.00002 -0.00001 1.92754 A33 1.98296 0.00000 0.00003 -0.00001 0.00003 1.98299 A34 1.85603 0.00000 -0.00001 -0.00000 -0.00001 1.85601 A35 1.87973 0.00000 0.00002 -0.00001 0.00001 1.87974 A36 1.88300 -0.00000 0.00000 0.00000 0.00001 1.88300 D1 -2.95521 0.00000 0.00010 -0.00000 0.00010 -2.95512 D2 0.20445 0.00000 0.00014 0.00003 0.00016 0.20461 D3 -0.84564 -0.00000 0.00009 -0.00002 0.00008 -0.84556 D4 2.31402 0.00000 0.00013 0.00001 0.00014 2.31417 D5 1.23010 -0.00000 0.00010 -0.00003 0.00007 1.23017 D6 -1.89342 -0.00000 0.00013 0.00000 0.00014 -1.89329 D7 2.50632 0.00000 -0.00004 0.00002 -0.00002 2.50630 D8 -0.62629 -0.00000 -0.00004 -0.00002 -0.00006 -0.62636 D9 -0.65259 -0.00000 -0.00008 -0.00000 -0.00008 -0.65268 D10 2.49798 -0.00000 -0.00008 -0.00005 -0.00013 2.49785 D11 -0.02283 0.00000 -0.00007 0.00004 -0.00003 -0.02286 D12 3.09396 0.00000 0.00001 -0.00003 -0.00002 3.09394 D13 3.13746 0.00000 -0.00003 0.00007 0.00004 3.13750 D14 -0.02894 0.00000 0.00005 -0.00000 0.00005 -0.02889 D15 3.12414 -0.00000 -0.00002 0.00000 -0.00002 3.12411 D16 -0.04250 -0.00000 -0.00002 -0.00000 -0.00002 -0.04252 D17 -0.02614 0.00000 -0.00002 0.00004 0.00002 -0.02612 D18 3.09041 0.00000 -0.00002 0.00004 0.00002 3.09043 D19 -3.12315 0.00000 0.00002 -0.00001 0.00001 -3.12314 D20 -0.00036 0.00000 0.00001 0.00001 0.00002 -0.00034 D21 0.02717 -0.00000 0.00002 -0.00005 -0.00003 0.02714 D22 -3.13323 -0.00000 0.00001 -0.00003 -0.00002 -3.13325 D23 0.01063 0.00000 0.00001 -0.00001 0.00000 0.01063 D24 3.13831 0.00000 0.00003 -0.00002 0.00000 3.13831 D25 -3.10595 0.00000 0.00001 -0.00000 0.00001 -3.10594 D26 0.02173 0.00000 0.00003 -0.00002 0.00001 0.02174 D27 0.00473 -0.00000 0.00001 -0.00003 -0.00002 0.00471 D28 3.13638 0.00000 0.00002 -0.00001 0.00000 3.13638 D29 -3.12293 -0.00000 -0.00001 -0.00001 -0.00002 -3.12295 D30 0.00872 0.00000 -0.00000 0.00001 0.00000 0.00872 D31 -0.00385 0.00000 -0.00001 0.00002 0.00001 -0.00384 D32 3.13915 0.00000 -0.00001 0.00002 0.00001 3.13916 D33 -3.13547 -0.00000 -0.00002 0.00001 -0.00001 -3.13549 D34 0.00753 -0.00000 -0.00002 0.00000 -0.00001 0.00751 D35 -0.01245 0.00000 -0.00000 0.00002 0.00002 -0.01243 D36 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D37 3.12773 0.00000 -0.00000 0.00002 0.00002 3.12775 D38 0.00478 0.00000 0.00000 0.00000 0.00000 0.00479 D39 2.05126 0.00000 0.00029 -0.00002 0.00026 2.05152 D40 -2.18274 -0.00000 0.00024 -0.00002 0.00022 -2.18252 D41 -0.06427 0.00000 0.00025 -0.00001 0.00024 -0.06403 D42 -1.06615 0.00000 0.00020 0.00005 0.00025 -1.06590 D43 0.98303 -0.00000 0.00016 0.00005 0.00021 0.98324 D44 3.10150 0.00000 0.00016 0.00006 0.00023 3.10173 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000514 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.108663D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,20) 1.088 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4893 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3406 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3849 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9222 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4981 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0867 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0953 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0951 -DE/DX = 0.0 ! ! R22 R(15,18) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,20) 112.173 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.7888 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4502 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.075 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1893 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2689 -DE/DX = 0.0 ! ! A8 A(1,2,14) 123.7967 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.9264 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8413 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.2427 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.9141 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2606 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.9151 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.8088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8484 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.9936 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1533 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1113 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8144 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.0717 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8357 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3535 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8108 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0113 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.9332 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.0469 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.537 -DE/DX = 0.0 ! ! A29 A(2,14,19) 117.2504 -DE/DX = 0.0 ! ! A30 A(15,14,19) 114.1992 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.5427 -DE/DX = 0.0 ! ! A32 A(14,15,17) 110.4408 -DE/DX = 0.0 ! ! A33 A(14,15,18) 113.615 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.3425 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7004 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8879 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -169.3213 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 11.7139 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -48.4513 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 132.5838 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 70.4797 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -108.4852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 143.6017 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -35.8839 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -37.3908 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 143.1236 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -1.308 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 177.2708 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 179.763 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -1.6582 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9998 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -2.435 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -1.4979 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.0673 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -178.9431 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.0209 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 1.5567 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.5211 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.6091 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8119 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.9576 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.2452 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.2709 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.7011 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) -178.9307 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.4995 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.2208 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.86 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.6495 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4313 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.7131 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.6447 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.2058 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.2741 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 117.5288 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -125.0619 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) -3.6824 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -61.086 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 56.3233 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) 177.7027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029088 0.370988 -0.011542 2 6 0 0.006475 0.049341 1.463768 3 6 0 1.327750 0.008649 2.149870 4 6 0 1.468093 0.467875 3.467298 5 6 0 2.697951 0.405349 4.100880 6 6 0 3.824744 -0.094062 3.464314 7 6 0 3.694853 -0.533723 2.151545 8 6 0 2.469310 -0.477699 1.499799 9 1 0 2.399816 -0.833035 0.480030 10 1 0 4.562679 -0.925534 1.634257 11 1 0 4.777985 -0.130709 3.973378 12 35 0 2.850301 1.050081 5.905265 13 1 0 0.618936 0.893780 3.983089 14 6 0 -1.113323 -0.212257 2.152895 15 6 0 -2.529384 -0.221114 1.664171 16 1 0 -2.964441 -1.221252 1.764756 17 1 0 -3.148162 0.446695 2.272696 18 1 0 -2.633598 0.082148 0.623476 19 1 0 -1.002302 -0.475391 3.201420 20 1 0 -0.966471 0.566413 -0.404506 21 1 0 0.649532 1.249269 -0.207663 22 1 0 0.450773 -0.453611 -0.594503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902655 3.784857 2.416870 1.384878 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387188 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704008 2.733936 2.155486 3.388842 3.838364 10 H 4.994303 4.662449 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904961 3.401441 2.151779 12 Br 6.590069 5.368027 4.183985 2.862367 1.922159 13 H 4.071647 2.726749 2.155590 1.080973 2.138865 14 C 2.515962 1.340625 2.451050 2.975558 4.324569 15 C 3.115185 2.558103 3.894378 4.439121 5.801297 16 H 3.827751 3.245203 4.481503 5.039757 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125439 18 H 2.752558 2.770768 4.245888 5.005995 6.373556 19 H 3.478973 2.076634 2.601768 2.657686 3.908530 20 H 1.088003 2.168972 3.478418 4.574678 5.809685 21 H 1.093066 2.155698 2.749015 3.845252 4.844767 22 H 1.094360 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390517 0.000000 8 C 2.417375 1.389197 0.000000 9 H 3.388577 2.135573 1.082137 0.000000 10 H 2.141262 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283974 2.479837 12 Br 2.866503 4.160783 4.678397 5.760402 5.007674 13 H 3.394431 3.854035 3.386971 4.292417 4.937613 14 C 5.110606 4.818910 3.651336 3.940303 5.744105 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088871 6.705855 5.490785 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969205 7.857969 18 H 7.057733 6.539387 5.207787 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798935 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036857 4.244868 3.034706 2.805780 4.840987 22 H 5.290270 4.251030 2.908810 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166710 5.602150 2.752027 0.000000 15 C 7.664088 6.967340 4.065992 1.498052 0.000000 16 H 8.124804 7.490927 4.715395 2.143679 1.095294 17 H 8.127085 7.038550 4.161293 2.142228 1.095060 18 H 8.136259 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086725 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035691 6.500073 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746598 16 17 18 19 20 16 H 0.000000 17 H 1.753227 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448670 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606385 3.582165 4.162314 1.765363 22 H 4.221263 4.688679 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181954 0.3788008 0.3075367 ********************************************************************** 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) (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) (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 -- -482.81625 -62.47047 -56.29030 -56.28642 -56.28633 Alpha occ. eigenvalues -- -10.23357 -10.19633 -10.18780 -10.18724 -10.18664 Alpha occ. eigenvalues -- -10.18610 -10.18207 -10.17650 -10.17237 -10.17231 Alpha occ. eigenvalues -- -8.68889 -6.51988 -6.50748 -6.50723 -2.63027 Alpha occ. eigenvalues -- -2.62663 -2.62651 -2.61659 -2.61657 -0.88524 Alpha occ. eigenvalues -- -0.83110 -0.80207 -0.76260 -0.74043 -0.72275 Alpha occ. eigenvalues -- -0.67417 -0.62515 -0.59912 -0.53940 -0.52326 Alpha occ. eigenvalues -- -0.48515 -0.47748 -0.44950 -0.43746 -0.42651 Alpha occ. eigenvalues -- -0.42200 -0.41186 -0.40210 -0.39209 -0.38924 Alpha occ. eigenvalues -- -0.36794 -0.35767 -0.34386 -0.31942 -0.29203 Alpha occ. eigenvalues -- -0.28603 -0.25250 -0.23473 Alpha virt. eigenvalues -- -0.04117 -0.02711 -0.01577 -0.00239 0.00852 Alpha virt. eigenvalues -- 0.01326 0.02187 0.02817 0.03242 0.03936 Alpha virt. eigenvalues -- 0.04313 0.05030 0.05197 0.05655 0.05855 Alpha virt. eigenvalues -- 0.07107 0.07311 0.07880 0.08647 0.09307 Alpha virt. eigenvalues -- 0.09547 0.09942 0.10356 0.11231 0.11390 Alpha virt. eigenvalues -- 0.12642 0.13227 0.13588 0.13774 0.14480 Alpha virt. eigenvalues -- 0.14986 0.15526 0.15945 0.16598 0.17118 Alpha virt. eigenvalues -- 0.18026 0.18150 0.18934 0.19366 0.19434 Alpha virt. eigenvalues -- 0.19699 0.20164 0.20715 0.20898 0.21819 Alpha virt. eigenvalues -- 0.21935 0.22482 0.22797 0.23372 0.24075 Alpha virt. eigenvalues -- 0.24581 0.24749 0.25071 0.25707 0.26329 Alpha virt. eigenvalues -- 0.26857 0.27383 0.27894 0.28506 0.29338 Alpha virt. eigenvalues -- 0.30218 0.30513 0.31185 0.32770 0.33386 Alpha virt. eigenvalues -- 0.34370 0.36744 0.37364 0.38003 0.40536 Alpha virt. eigenvalues -- 0.40719 0.41930 0.43101 0.43656 0.44867 Alpha virt. eigenvalues -- 0.45127 0.45858 0.46654 0.47065 0.48222 Alpha virt. eigenvalues -- 0.49113 0.50458 0.50728 0.52368 0.52633 Alpha virt. eigenvalues -- 0.53963 0.54484 0.56589 0.56704 0.57248 Alpha virt. eigenvalues -- 0.58126 0.58558 0.59438 0.59975 0.60333 Alpha virt. eigenvalues -- 0.61375 0.61824 0.62445 0.62588 0.63623 Alpha virt. eigenvalues -- 0.64144 0.64986 0.65154 0.65997 0.67213 Alpha virt. eigenvalues -- 0.67686 0.68484 0.69517 0.69728 0.70316 Alpha virt. eigenvalues -- 0.71617 0.71981 0.73773 0.74216 0.75027 Alpha virt. eigenvalues -- 0.77175 0.77767 0.78309 0.79576 0.79709 Alpha virt. eigenvalues -- 0.80566 0.81237 0.82969 0.83570 0.84712 Alpha virt. eigenvalues -- 0.85829 0.86235 0.88256 0.88962 0.89839 Alpha virt. eigenvalues -- 0.90586 0.93550 0.94885 0.96665 0.97171 Alpha virt. eigenvalues -- 0.99130 1.01075 1.01489 1.04916 1.07064 Alpha virt. eigenvalues -- 1.08153 1.09785 1.10569 1.11741 1.14197 Alpha virt. eigenvalues -- 1.14873 1.16175 1.17751 1.18981 1.21699 Alpha virt. eigenvalues -- 1.22781 1.23739 1.26042 1.26845 1.29153 Alpha virt. eigenvalues -- 1.29581 1.30867 1.31301 1.31793 1.34431 Alpha virt. eigenvalues -- 1.35461 1.36936 1.37541 1.39719 1.41540 Alpha virt. eigenvalues -- 1.43880 1.46505 1.47743 1.49885 1.50716 Alpha virt. eigenvalues -- 1.52817 1.53723 1.54689 1.58258 1.61136 Alpha virt. eigenvalues -- 1.62718 1.64891 1.69697 1.71567 1.73855 Alpha virt. eigenvalues -- 1.74302 1.77222 1.78985 1.81053 1.83774 Alpha virt. eigenvalues -- 1.85374 1.85859 1.86351 1.89642 1.90882 Alpha virt. eigenvalues -- 1.92426 1.94576 1.96698 1.98136 1.99893 Alpha virt. eigenvalues -- 2.03081 2.06384 2.13830 2.15179 2.18309 Alpha virt. eigenvalues -- 2.19012 2.20155 2.22746 2.23968 2.26070 Alpha virt. eigenvalues -- 2.27518 2.28008 2.30766 2.33414 2.34046 Alpha virt. eigenvalues -- 2.37247 2.40839 2.43269 2.46154 2.48746 Alpha virt. eigenvalues -- 2.51592 2.55714 2.56599 2.61879 2.64287 Alpha virt. eigenvalues -- 2.64531 2.67154 2.68982 2.71398 2.72766 Alpha virt. eigenvalues -- 2.75174 2.77335 2.78500 2.80587 2.80946 Alpha virt. eigenvalues -- 2.84215 2.84603 2.86423 2.87171 2.89776 Alpha virt. eigenvalues -- 2.92725 2.94558 2.99758 3.02037 3.03972 Alpha virt. eigenvalues -- 3.08541 3.09456 3.11166 3.13182 3.14987 Alpha virt. eigenvalues -- 3.16950 3.19119 3.19625 3.21393 3.23868 Alpha virt. eigenvalues -- 3.25371 3.26540 3.28034 3.29293 3.30577 Alpha virt. eigenvalues -- 3.31896 3.35329 3.35810 3.37504 3.38134 Alpha virt. eigenvalues -- 3.41684 3.43090 3.43827 3.47085 3.48203 Alpha virt. eigenvalues -- 3.49342 3.51218 3.51779 3.53318 3.54516 Alpha virt. eigenvalues -- 3.55513 3.57614 3.57868 3.58293 3.59743 Alpha virt. eigenvalues -- 3.61527 3.63017 3.64091 3.66204 3.68761 Alpha virt. eigenvalues -- 3.70740 3.73103 3.75809 3.76222 3.78573 Alpha virt. eigenvalues -- 3.80063 3.81898 3.85996 3.88789 3.89215 Alpha virt. eigenvalues -- 3.92121 3.92961 3.94489 3.98424 3.99429 Alpha virt. eigenvalues -- 4.02325 4.10058 4.14103 4.16071 4.20925 Alpha virt. eigenvalues -- 4.23848 4.26174 4.30550 4.38114 4.47345 Alpha virt. eigenvalues -- 4.47779 4.57778 4.66758 4.77495 4.81728 Alpha virt. eigenvalues -- 5.03789 5.27469 6.20815 6.25277 6.25652 Alpha virt. eigenvalues -- 6.41600 6.43413 6.98760 7.57235 7.69989 Alpha virt. eigenvalues -- 7.87628 23.63051 23.81149 23.96617 23.98906 Alpha virt. eigenvalues -- 24.00916 24.04197 24.09239 24.12444 24.15910 Alpha virt. eigenvalues -- 24.29586 48.12274 289.78021 289.91036 290.10595 Alpha virt. eigenvalues -- 1020.96299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839762 0.506600 -0.357291 0.318871 -0.006472 0.019188 2 C 0.506600 8.699134 -2.978922 0.578061 -0.783356 0.397598 3 C -0.357291 -2.978922 9.183324 -0.787577 0.515809 -0.607610 4 C 0.318871 0.578061 -0.787577 9.436831 -1.146333 -0.423609 5 C -0.006472 -0.783356 0.515809 -1.146333 7.505693 0.038557 6 C 0.019188 0.397598 -0.607610 -0.423609 0.038557 6.677823 7 C -0.016710 -0.131006 0.103982 -0.675431 0.426120 -0.037030 8 C -0.317726 0.103976 -0.299746 -1.214577 -0.727460 -0.104271 9 H -0.005645 0.042971 -0.110378 0.019571 -0.007734 0.028792 10 H 0.000896 0.000605 0.027799 0.002751 0.017849 -0.056438 11 H -0.000001 -0.002248 -0.006953 0.000553 -0.099330 0.467098 12 Br 0.000875 0.006630 0.027957 0.123601 -0.155123 0.076183 13 H -0.001221 -0.019066 -0.077087 0.490352 -0.070937 -0.004008 14 C -0.369531 -0.782589 0.298494 0.155816 -0.030374 -0.011227 15 C -0.101872 0.275761 -0.258867 -0.088124 -0.044672 0.002578 16 H 0.002390 -0.030968 0.005714 0.000299 -0.001470 -0.000106 17 H -0.006483 -0.030551 0.011519 -0.004933 0.000623 0.000113 18 H -0.000853 0.033025 -0.013041 0.004911 0.000538 -0.000096 19 H -0.003274 -0.069047 -0.074474 0.070108 0.006665 0.000530 20 H 0.392857 -0.083801 0.092269 -0.003270 0.002658 -0.000347 21 H 0.406645 -0.021611 -0.063062 -0.034182 -0.007775 0.004878 22 H 0.400278 -0.024624 -0.020099 0.004118 -0.000044 -0.003166 7 8 9 10 11 12 1 C -0.016710 -0.317726 -0.005645 0.000896 -0.000001 0.000875 2 C -0.131006 0.103976 0.042971 0.000605 -0.002248 0.006630 3 C 0.103982 -0.299746 -0.110378 0.027799 -0.006953 0.027957 4 C -0.675431 -1.214577 0.019571 0.002751 0.000553 0.123601 5 C 0.426120 -0.727460 -0.007734 0.017849 -0.099330 -0.155123 6 C -0.037030 -0.104271 0.028792 -0.056438 0.467098 0.076183 7 C 6.091887 0.062242 -0.021955 0.415972 -0.060965 0.044654 8 C 0.062242 8.322867 0.384991 -0.072900 0.039869 -0.001355 9 H -0.021955 0.384991 0.594833 -0.006320 -0.000422 -0.000195 10 H 0.415972 -0.072900 -0.006320 0.586782 -0.005582 -0.000330 11 H -0.060965 0.039869 -0.000422 -0.005582 0.560364 -0.005490 12 Br 0.044654 -0.001355 -0.000195 -0.000330 -0.005490 34.956440 13 H -0.007792 0.011660 -0.000468 0.000074 0.000013 -0.004890 14 C -0.096083 0.228278 -0.003095 -0.000329 -0.000146 0.001737 15 C 0.005320 0.089586 0.000727 -0.000012 -0.000021 0.000103 16 H 0.000098 -0.000522 -0.000007 0.000000 0.000000 0.000039 17 H -0.000246 0.002215 0.000003 -0.000000 -0.000000 -0.000051 18 H 0.000309 -0.002793 0.000003 -0.000000 0.000000 0.000008 19 H -0.001801 -0.034117 0.000142 0.000003 -0.000002 0.000470 20 H 0.001398 -0.002125 -0.000077 -0.000002 -0.000000 -0.000022 21 H -0.007874 0.079273 0.000179 0.000009 -0.000001 -0.000154 22 H 0.010102 -0.030092 0.001317 0.000026 0.000001 0.000060 13 14 15 16 17 18 1 C -0.001221 -0.369531 -0.101872 0.002390 -0.006483 -0.000853 2 C -0.019066 -0.782589 0.275761 -0.030968 -0.030551 0.033025 3 C -0.077087 0.298494 -0.258867 0.005714 0.011519 -0.013041 4 C 0.490352 0.155816 -0.088124 0.000299 -0.004933 0.004911 5 C -0.070937 -0.030374 -0.044672 -0.001470 0.000623 0.000538 6 C -0.004008 -0.011227 0.002578 -0.000106 0.000113 -0.000096 7 C -0.007792 -0.096083 0.005320 0.000098 -0.000246 0.000309 8 C 0.011660 0.228278 0.089586 -0.000522 0.002215 -0.002793 9 H -0.000468 -0.003095 0.000727 -0.000007 0.000003 0.000003 10 H 0.000074 -0.000329 -0.000012 0.000000 -0.000000 -0.000000 11 H 0.000013 -0.000146 -0.000021 0.000000 -0.000000 0.000000 12 Br -0.004890 0.001737 0.000103 0.000039 -0.000051 0.000008 13 H 0.549075 0.017509 -0.003989 0.000086 -0.000122 -0.000022 14 C 0.017509 6.524017 -0.080544 -0.038364 0.014926 -0.083157 15 C -0.003989 -0.080544 5.645168 0.428044 0.376583 0.421590 16 H 0.000086 -0.038364 0.428044 0.571561 -0.036761 -0.029535 17 H -0.000122 0.014926 0.376583 -0.036761 0.575248 -0.027650 18 H -0.000022 -0.083157 0.421590 -0.029535 -0.027650 0.577640 19 H 0.002132 0.461333 -0.046746 -0.002793 -0.003580 0.007242 20 H -0.000072 0.004064 -0.040236 -0.000274 0.000476 0.007381 21 H -0.000119 0.002505 0.002875 -0.000170 0.000181 0.000056 22 H 0.000102 0.005056 0.015853 0.000483 -0.000226 -0.000245 19 20 21 22 1 C -0.003274 0.392857 0.406645 0.400278 2 C -0.069047 -0.083801 -0.021611 -0.024624 3 C -0.074474 0.092269 -0.063062 -0.020099 4 C 0.070108 -0.003270 -0.034182 0.004118 5 C 0.006665 0.002658 -0.007775 -0.000044 6 C 0.000530 -0.000347 0.004878 -0.003166 7 C -0.001801 0.001398 -0.007874 0.010102 8 C -0.034117 -0.002125 0.079273 -0.030092 9 H 0.000142 -0.000077 0.000179 0.001317 10 H 0.000003 -0.000002 0.000009 0.000026 11 H -0.000002 -0.000000 -0.000001 0.000001 12 Br 0.000470 -0.000022 -0.000154 0.000060 13 H 0.002132 -0.000072 -0.000119 0.000102 14 C 0.461333 0.004064 0.002505 0.005056 15 C -0.046746 -0.040236 0.002875 0.015853 16 H -0.002793 -0.000274 -0.000170 0.000483 17 H -0.003580 0.000476 0.000181 -0.000226 18 H 0.007242 0.007381 0.000056 -0.000245 19 H 0.600600 0.000163 -0.000353 -0.000466 20 H 0.000163 0.568874 -0.023169 -0.027362 21 H -0.000353 -0.023169 0.563951 -0.040317 22 H -0.000466 -0.027362 -0.040317 0.577698 Mulliken charges: 1 1 C -0.701283 2 C 0.313431 3 C 1.388241 4 C -0.827808 5 C 0.566569 6 C -0.465432 7 C -0.105190 8 C -0.517274 9 H 0.082766 10 H 0.089149 11 H 0.113264 12 Br -0.071150 13 H 0.118792 14 C -0.218295 15 C -0.599105 16 H 0.132257 17 H 0.128717 18 H 0.104688 19 H 0.087265 20 H 0.110617 21 H 0.138235 22 H 0.131548 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320883 2 C 0.313431 3 C 1.388241 4 C -0.709016 5 C 0.566569 6 C -0.352168 7 C -0.016041 8 C -0.434508 12 Br -0.071150 14 C -0.131030 15 C -0.233443 Electronic spatial extent (au): = 3340.6231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 0.7916 Z= -0.1019 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4384 YY= -72.9330 ZZ= -82.4489 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5017 YY= 4.0072 ZZ= -5.5088 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3883 YYY= -16.2983 ZZZ= 5.5954 XYY= 27.3478 XXY= -8.6634 XXZ= 2.5152 XZZ= 28.3049 YZZ= -12.6289 YYZ= -3.9334 XYZ= -3.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.2781 YYYY= -924.2316 ZZZZ= -173.5481 XXXY= -65.2044 XXXZ= 0.3587 YYYX= -62.6070 YYYZ= -18.7287 ZZZX= 10.5479 ZZZY= 4.5323 XXYY= -629.3749 XXZZ= -539.1320 YYZZ= -201.6743 XXYZ= -0.6881 YYXZ= 6.8319 ZZXY= -22.0956 N-N= 7.908341999251D+02 E-N=-8.633700374804D+03 KE= 2.957350092413D+03 B after Tr= 0.006890 0.629725 0.109097 Rot= 0.995071 -0.097647 0.001190 -0.017259 Ang= -11.38 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 C,3,B7,4,A6,5,D5,0 H,8,B8,3,A7,4,D6,0 H,7,B9,6,A8,5,D7,0 H,6,B10,5,A9,4,D8,0 Br,5,B11,4,A10,3,D9,0 H,4,B12,3,A11,8,D10,0 C,2,B13,1,A12,3,D11,0 C,14,B14,2,A13,1,D12,0 H,15,B15,14,A14,2,D13,0 H,15,B16,14,A15,2,D14,0 H,15,B17,14,A16,2,D15,0 H,14,B18,15,A17,16,D16,0 H,1,B19,2,A18,3,D17,0 H,1,B20,2,A19,3,D18,0 H,1,B21,2,A20,3,D19,0 Variables: B1=1.51013569 B2=1.48934816 B3=1.40221351 B4=1.38487796 B5=1.38718755 B6=1.39051671 B7=1.40081614 B8=1.08213742 B9=1.08361597 B10=1.08127516 B11=1.92215853 B12=1.08097292 B13=1.34062531 B14=1.49805165 B15=1.09529372 B16=1.0950602 B17=1.08897873 B18=1.08672475 B19=1.08800292 B20=1.09306592 B21=1.09436047 A1=116.26886814 A2=120.84126668 A3=120.26060746 A4=121.84838273 A5=118.1113436 A6=117.9141433 A7=119.93320691 A8=119.35347468 A9=120.81443741 A10=118.99358948 A11=119.91509633 A12=123.79673042 A13=128.53701198 A14=110.54265068 A15=110.44079235 A16=113.61503222 A17=114.19915228 A18=112.17304769 A19=110.78881548 A20=111.45015641 D1=143.60173035 D2=178.99980544 D3=0.60907025 D4=0.27094299 D5=-1.4978847 D6=-179.52105869 D7=179.85996541 D8=179.70111783 D9=179.81194245 D10=177.06728425 D11=-178.9648698 D12=-1.30801345 D13=117.528793 D14=-125.06190108 D15=-3.68243979 D16=-61.08603766 D17=-169.32126364 D18=-48.45133079 D19=70.47969063 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-S ep-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C10H11Br Wittig prod E iso mer conf 2\\0,1\C,0.0290881809,0.3709875952,-0.0115423148\C,0.00647545 61,0.0493406063,1.4637683926\C,1.3277502086,0.008648514,2.1498697822\C ,1.4680928444,0.4678745861,3.4672983749\C,2.6979513882,0.4053489098,4. 1008798387\C,3.8247442448,-0.0940617983,3.4643139792\C,3.6948531081,-0 .5337230495,2.151544767\C,2.4693101133,-0.4776993744,1.4997985808\H,2. 3998156305,-0.8330345982,0.4800295928\H,4.5626785308,-0.9255342928,1.6 342570703\H,4.7779845736,-0.1307089382,3.9733776563\Br,2.8503010244,1. 0500806376,5.9052645031\H,0.6189362578,0.8937801909,3.9830889912\C,-1. 1133227702,-0.2122567829,2.152894619\C,-2.5293839747,-0.2211136422,1.6 64170796\H,-2.9644406131,-1.2212519623,1.7647561091\H,-3.14816173,0.44 66950621,2.2726956179\H,-2.6335980901,0.0821481234,0.6234756456\H,-1.0 023024476,-0.4753912098,3.2014199841\H,-0.9664714249,0.5664132791,-0.4 045056945\H,0.6495323436,1.2492692802,-0.207663291\H,0.4507727537,-0.4 536114346,-0.5945031969\\Version=ES64L-G16RevC.01\State=1-A\HF=-2961.9 324745\RMSD=6.588e-09\RMSF=2.948e-06\Dipole=-0.355878,-0.2498477,-0.85 43872\Quadrupole=3.834341,-3.8290047,-0.0053363,-1.2804399,-0.3462269, 0.8105764\PG=C01 [X(C10H11Br1)]\\@ The archive entry for this job was punched. ONE OF THE BENEFITS OF A COLLEGE EDUCATION IS TO SHOW THE BOY ITS LITTLE AVAIL EMERSON IN 'CULTURE' Job cpu time: 0 days 4 hours 54 minutes 38.0 seconds. Elapsed time: 0 days 0 hours 18 minutes 36.2 seconds. File lengths (MBytes): RWF= 100 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 11:56:37 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.chk" ------------------------------------ C10H11Br Wittig prod E isomer conf 2 ------------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0290881809,0.3709875952,-0.0115423148 C,0,0.0064754561,0.0493406063,1.4637683926 C,0,1.3277502086,0.008648514,2.1498697822 C,0,1.4680928444,0.4678745861,3.4672983749 C,0,2.6979513882,0.4053489098,4.1008798387 C,0,3.8247442448,-0.0940617983,3.4643139792 C,0,3.6948531081,-0.5337230495,2.151544767 C,0,2.4693101133,-0.4776993744,1.4997985808 H,0,2.3998156305,-0.8330345982,0.4800295928 H,0,4.5626785308,-0.9255342928,1.6342570703 H,0,4.7779845736,-0.1307089382,3.9733776563 Br,0,2.8503010244,1.0500806376,5.9052645031 H,0,0.6189362578,0.8937801909,3.9830889912 C,0,-1.1133227702,-0.2122567829,2.152894619 C,0,-2.5293839747,-0.2211136422,1.664170796 H,0,-2.9644406131,-1.2212519623,1.7647561091 H,0,-3.14816173,0.4466950621,2.2726956179 H,0,-2.6335980901,0.0821481234,0.6234756456 H,0,-1.0023024476,-0.4753912098,3.2014199841 H,0,-0.9664714249,0.5664132791,-0.4045056945 H,0,0.6495323436,1.2492692802,-0.207663291 H,0,0.4507727537,-0.4536114346,-0.5945031969 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.088 calculate D2E/DX2 analytically ! ! R3 R(1,21) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,22) 1.0944 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4893 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.3406 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4022 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.4008 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3849 calculate D2E/DX2 analytically ! ! R10 R(4,13) 1.081 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3872 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.9222 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3905 calculate D2E/DX2 analytically ! ! R14 R(6,11) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(7,10) 1.0836 calculate D2E/DX2 analytically ! ! R17 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.4981 calculate D2E/DX2 analytically ! ! R19 R(14,19) 1.0867 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.0953 calculate D2E/DX2 analytically ! ! R21 R(15,17) 1.0951 calculate D2E/DX2 analytically ! ! R22 R(15,18) 1.089 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 112.173 calculate D2E/DX2 analytically ! ! A2 A(2,1,21) 110.7888 calculate D2E/DX2 analytically ! ! A3 A(2,1,22) 111.4502 calculate D2E/DX2 analytically ! ! A4 A(20,1,21) 108.075 calculate D2E/DX2 analytically ! ! A5 A(20,1,22) 107.1893 calculate D2E/DX2 analytically ! ! A6 A(21,1,22) 106.9264 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.2689 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 123.7967 calculate D2E/DX2 analytically ! ! A9 A(3,2,14) 119.9264 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.8413 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 121.2427 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 117.9141 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.2606 calculate D2E/DX2 analytically ! ! A14 A(3,4,13) 119.9151 calculate D2E/DX2 analytically ! ! A15 A(5,4,13) 119.8088 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 121.8484 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 118.9936 calculate D2E/DX2 analytically ! ! A18 A(6,5,12) 119.1533 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 118.1113 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 120.8144 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 121.0717 calculate D2E/DX2 analytically ! ! A22 A(6,7,8) 120.8357 calculate D2E/DX2 analytically ! ! A23 A(6,7,10) 119.3535 calculate D2E/DX2 analytically ! ! A24 A(8,7,10) 119.8108 calculate D2E/DX2 analytically ! ! A25 A(3,8,7) 121.0113 calculate D2E/DX2 analytically ! ! A26 A(3,8,9) 119.9332 calculate D2E/DX2 analytically ! ! A27 A(7,8,9) 119.0469 calculate D2E/DX2 analytically ! ! A28 A(2,14,15) 128.537 calculate D2E/DX2 analytically ! ! A29 A(2,14,19) 117.2504 calculate D2E/DX2 analytically ! ! A30 A(15,14,19) 114.1992 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 110.5427 calculate D2E/DX2 analytically ! ! A32 A(14,15,17) 110.4408 calculate D2E/DX2 analytically ! ! A33 A(14,15,18) 113.615 calculate D2E/DX2 analytically ! ! A34 A(16,15,17) 106.3425 calculate D2E/DX2 analytically ! ! A35 A(16,15,18) 107.7004 calculate D2E/DX2 analytically ! ! A36 A(17,15,18) 107.8879 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) -169.3213 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,14) 11.7139 calculate D2E/DX2 analytically ! ! D3 D(21,1,2,3) -48.4513 calculate D2E/DX2 analytically ! ! D4 D(21,1,2,14) 132.5838 calculate D2E/DX2 analytically ! ! D5 D(22,1,2,3) 70.4797 calculate D2E/DX2 analytically ! ! D6 D(22,1,2,14) -108.4852 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 143.6017 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) -35.8839 calculate D2E/DX2 analytically ! ! D9 D(14,2,3,4) -37.3908 calculate D2E/DX2 analytically ! ! D10 D(14,2,3,8) 143.1236 calculate D2E/DX2 analytically ! ! D11 D(1,2,14,15) -1.308 calculate D2E/DX2 analytically ! ! D12 D(1,2,14,19) 177.2708 calculate D2E/DX2 analytically ! ! D13 D(3,2,14,15) 179.763 calculate D2E/DX2 analytically ! ! D14 D(3,2,14,19) -1.6582 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 178.9998 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,13) -2.435 calculate D2E/DX2 analytically ! ! D17 D(8,3,4,5) -1.4979 calculate D2E/DX2 analytically ! ! D18 D(8,3,4,13) 177.0673 calculate D2E/DX2 analytically ! ! D19 D(2,3,8,7) -178.9431 calculate D2E/DX2 analytically ! ! D20 D(2,3,8,9) -0.0209 calculate D2E/DX2 analytically ! ! D21 D(4,3,8,7) 1.5567 calculate D2E/DX2 analytically ! ! D22 D(4,3,8,9) -179.5211 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.6091 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,12) 179.8119 calculate D2E/DX2 analytically ! ! D25 D(13,4,5,6) -177.9576 calculate D2E/DX2 analytically ! ! D26 D(13,4,5,12) 1.2452 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,7) 0.2709 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,11) 179.7011 calculate D2E/DX2 analytically ! ! D29 D(12,5,6,7) -178.9307 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,11) 0.4995 calculate D2E/DX2 analytically ! ! D31 D(5,6,7,8) -0.2208 calculate D2E/DX2 analytically ! ! D32 D(5,6,7,10) 179.86 calculate D2E/DX2 analytically ! ! D33 D(11,6,7,8) -179.6495 calculate D2E/DX2 analytically ! ! D34 D(11,6,7,10) 0.4313 calculate D2E/DX2 analytically ! ! D35 D(6,7,8,3) -0.7131 calculate D2E/DX2 analytically ! ! D36 D(6,7,8,9) -179.6447 calculate D2E/DX2 analytically ! ! D37 D(10,7,8,3) 179.2058 calculate D2E/DX2 analytically ! ! D38 D(10,7,8,9) 0.2741 calculate D2E/DX2 analytically ! ! D39 D(2,14,15,16) 117.5288 calculate D2E/DX2 analytically ! ! D40 D(2,14,15,17) -125.0619 calculate D2E/DX2 analytically ! ! D41 D(2,14,15,18) -3.6824 calculate D2E/DX2 analytically ! ! D42 D(19,14,15,16) -61.086 calculate D2E/DX2 analytically ! ! D43 D(19,14,15,17) 56.3233 calculate D2E/DX2 analytically ! ! D44 D(19,14,15,18) 177.7027 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029088 0.370988 -0.011542 2 6 0 0.006475 0.049341 1.463768 3 6 0 1.327750 0.008649 2.149870 4 6 0 1.468093 0.467875 3.467298 5 6 0 2.697951 0.405349 4.100880 6 6 0 3.824744 -0.094062 3.464314 7 6 0 3.694853 -0.533723 2.151545 8 6 0 2.469310 -0.477699 1.499799 9 1 0 2.399816 -0.833035 0.480030 10 1 0 4.562679 -0.925534 1.634257 11 1 0 4.777985 -0.130709 3.973378 12 35 0 2.850301 1.050081 5.905265 13 1 0 0.618936 0.893780 3.983089 14 6 0 -1.113323 -0.212257 2.152895 15 6 0 -2.529384 -0.221114 1.664171 16 1 0 -2.964441 -1.221252 1.764756 17 1 0 -3.148162 0.446695 2.272696 18 1 0 -2.633598 0.082148 0.623476 19 1 0 -1.002302 -0.475391 3.201420 20 1 0 -0.966471 0.566413 -0.404506 21 1 0 0.649532 1.249269 -0.207663 22 1 0 0.450773 -0.453611 -0.594503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510136 0.000000 3 C 2.547453 1.489348 0.000000 4 C 3.765960 2.515080 1.402214 0.000000 5 C 4.902655 3.784857 2.416870 1.384878 0.000000 6 C 5.167674 4.312995 2.823702 2.422723 1.387188 7 C 4.351469 3.796990 2.428445 2.773602 2.382347 8 C 2.993176 2.518854 1.400816 2.401583 2.756388 9 H 2.704008 2.733936 2.155486 3.388842 3.838364 10 H 4.994303 4.662449 3.406364 3.857213 3.366405 11 H 6.219590 5.394243 3.904961 3.401441 2.151779 12 Br 6.590069 5.368027 4.183985 2.862367 1.922159 13 H 4.071647 2.726749 2.155590 1.080973 2.138865 14 C 2.515962 1.340625 2.451050 2.975558 4.324569 15 C 3.115185 2.558103 3.894378 4.439121 5.801297 16 H 3.827751 3.245203 4.481503 5.039757 6.337664 17 H 3.913872 3.280852 4.498973 4.768368 6.125439 18 H 2.752558 2.770768 4.245888 5.005995 6.373556 19 H 3.478973 2.076634 2.601768 2.657686 3.908530 20 H 1.088003 2.168972 3.478418 4.574678 5.809685 21 H 1.093066 2.155698 2.749015 3.845252 4.844767 22 H 1.094360 2.164912 2.917937 4.287459 5.275817 6 7 8 9 10 6 C 0.000000 7 C 1.390517 0.000000 8 C 2.417375 1.389197 0.000000 9 H 3.388577 2.135573 1.082137 0.000000 10 H 2.141262 1.083616 2.144954 2.453319 0.000000 11 H 1.081275 2.157468 3.401319 4.283974 2.479837 12 Br 2.866503 4.160783 4.678397 5.760402 5.007674 13 H 3.394431 3.854035 3.386971 4.292417 4.937613 14 C 5.110606 4.818910 3.651336 3.940303 5.744105 15 C 6.605422 6.251111 5.007973 5.106236 7.127023 16 H 7.088871 6.705855 5.490785 5.529600 7.534056 17 H 7.094631 6.913953 5.745247 5.969205 7.857969 18 H 7.057733 6.539387 5.207787 5.117948 7.336450 19 H 4.849217 4.813409 3.866214 4.371302 5.798935 20 H 6.193524 5.428779 4.064621 3.751366 6.078977 21 H 5.036857 4.244868 3.034706 2.805780 4.840987 22 H 5.290270 4.251030 2.908810 2.257731 4.700835 11 12 13 14 15 11 H 0.000000 12 Br 2.973620 0.000000 13 H 4.283381 2.949267 0.000000 14 C 6.166710 5.602150 2.752027 0.000000 15 C 7.664088 6.967340 4.065992 1.498052 0.000000 16 H 8.124804 7.490927 4.715395 2.143679 1.095294 17 H 8.127085 7.038550 4.161293 2.142228 1.095060 18 H 8.136259 7.675111 4.746022 2.176473 1.088979 19 H 5.841784 4.947766 2.261427 1.086725 2.181690 20 H 7.256074 7.390188 4.676716 2.677347 2.709671 21 H 6.035691 6.500073 4.205914 3.288761 3.971309 22 H 6.300362 7.089838 4.774735 3.170622 3.746598 16 17 18 19 20 16 H 0.000000 17 H 1.753227 0.000000 18 H 1.763754 1.765672 0.000000 19 H 2.543678 2.513461 3.101253 0.000000 20 H 3.448670 3.455649 2.017565 3.753577 0.000000 21 H 4.801532 4.606385 3.582165 4.162314 1.765363 22 H 4.221263 4.688679 3.359145 4.064595 1.756454 21 22 21 H 0.000000 22 H 1.757542 0.000000 Stoichiometry C10H11Br Framework group C1[X(C10H11Br)] Deg. of freedom 60 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 -3.545561 0.843149 0.819544 2 6 0 -2.513720 -0.009285 0.120137 3 6 0 -1.151066 0.577912 -0.008440 4 6 0 -0.008266 -0.227835 0.096362 5 6 0 1.252490 0.327322 -0.045709 6 6 0 1.433335 1.682402 -0.280957 7 6 0 0.303861 2.488842 -0.367438 8 6 0 -0.968615 1.949563 -0.226545 9 1 0 -1.827748 2.602849 -0.304839 10 1 0 0.421926 3.550695 -0.548415 11 1 0 2.425749 2.099009 -0.384438 12 35 0 2.794254 -0.809926 0.110249 13 1 0 -0.109963 -1.282223 0.311829 14 6 0 -2.770247 -1.222119 -0.390258 15 6 0 -4.055524 -1.991353 -0.367855 16 1 0 -4.420339 -2.159967 -1.386750 17 1 0 -3.900588 -2.982206 0.071874 18 1 0 -4.849532 -1.497961 0.190707 19 1 0 -1.959702 -1.724098 -0.911798 20 1 0 -4.454265 0.287835 1.042331 21 1 0 -3.150376 1.237885 1.759121 22 1 0 -3.834189 1.704009 0.208611 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4181954 0.3788008 0.3075367 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 413 symmetry adapted cartesian basis functions of A symmetry. There are 389 symmetry adapted basis functions of A symmetry. 389 basis functions, 608 primitive gaussians, 413 cartesian basis functions 53 alpha electrons 53 beta electrons nuclear repulsion energy 790.8341999251 Hartrees. NAtoms= 22 NActive= 22 NUniq= 22 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= 389 RedAO= T EigKep= 1.14D-06 NBF= 389 NBsUse= 389 1.00D-06 EigRej= -1.00D+00 NBFU= 389 Initial guess from the checkpoint file: "/scratch/webmo-1704971/409583/Gau-1438464.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) = -2961.93247454 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0015 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 389 NBasis= 389 NAE= 53 NBE= 53 NFC= 0 NFV= 0 NROrb= 389 NOA= 53 NOB= 53 NVA= 336 NVB= 336 **** Warning!!: The largest alpha MO coefficient is 0.20251131D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 23 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=1111111111111111111111 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=2912519814. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 2.58D-14 1.45D-09 XBig12= 1.99D+02 7.16D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.58D-14 1.45D-09 XBig12= 4.25D+01 1.53D+00. 66 vectors produced by pass 2 Test12= 2.58D-14 1.45D-09 XBig12= 5.94D-01 6.91D-02. 66 vectors produced by pass 3 Test12= 2.58D-14 1.45D-09 XBig12= 6.06D-03 6.15D-03. 66 vectors produced by pass 4 Test12= 2.58D-14 1.45D-09 XBig12= 2.24D-05 4.39D-04. 55 vectors produced by pass 5 Test12= 2.58D-14 1.45D-09 XBig12= 3.70D-08 2.03D-05. 21 vectors produced by pass 6 Test12= 2.58D-14 1.45D-09 XBig12= 5.67D-11 5.69D-07. 3 vectors produced by pass 7 Test12= 2.58D-14 1.45D-09 XBig12= 8.00D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 409 with 69 vectors. Isotropic polarizability for W= 0.000000 146.23 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) (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) (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 -- -482.81625 -62.47047 -56.29030 -56.28642 -56.28633 Alpha occ. eigenvalues -- -10.23357 -10.19633 -10.18780 -10.18724 -10.18664 Alpha occ. eigenvalues -- -10.18610 -10.18207 -10.17650 -10.17237 -10.17231 Alpha occ. eigenvalues -- -8.68889 -6.51988 -6.50748 -6.50723 -2.63027 Alpha occ. eigenvalues -- -2.62663 -2.62651 -2.61659 -2.61657 -0.88524 Alpha occ. eigenvalues -- -0.83110 -0.80207 -0.76260 -0.74043 -0.72275 Alpha occ. eigenvalues -- -0.67417 -0.62515 -0.59912 -0.53940 -0.52326 Alpha occ. eigenvalues -- -0.48515 -0.47748 -0.44950 -0.43746 -0.42651 Alpha occ. eigenvalues -- -0.42200 -0.41186 -0.40210 -0.39209 -0.38924 Alpha occ. eigenvalues -- -0.36794 -0.35767 -0.34386 -0.31942 -0.29203 Alpha occ. eigenvalues -- -0.28603 -0.25250 -0.23473 Alpha virt. eigenvalues -- -0.04117 -0.02711 -0.01577 -0.00239 0.00852 Alpha virt. eigenvalues -- 0.01326 0.02187 0.02817 0.03242 0.03936 Alpha virt. eigenvalues -- 0.04313 0.05030 0.05197 0.05655 0.05855 Alpha virt. eigenvalues -- 0.07107 0.07311 0.07880 0.08647 0.09307 Alpha virt. eigenvalues -- 0.09547 0.09942 0.10356 0.11231 0.11390 Alpha virt. eigenvalues -- 0.12642 0.13227 0.13588 0.13774 0.14480 Alpha virt. eigenvalues -- 0.14986 0.15526 0.15945 0.16598 0.17118 Alpha virt. eigenvalues -- 0.18026 0.18150 0.18934 0.19366 0.19434 Alpha virt. eigenvalues -- 0.19699 0.20164 0.20715 0.20898 0.21819 Alpha virt. eigenvalues -- 0.21935 0.22482 0.22797 0.23372 0.24075 Alpha virt. eigenvalues -- 0.24581 0.24749 0.25071 0.25707 0.26329 Alpha virt. eigenvalues -- 0.26857 0.27383 0.27894 0.28506 0.29338 Alpha virt. eigenvalues -- 0.30218 0.30513 0.31185 0.32770 0.33386 Alpha virt. eigenvalues -- 0.34370 0.36744 0.37364 0.38003 0.40536 Alpha virt. eigenvalues -- 0.40719 0.41930 0.43101 0.43656 0.44867 Alpha virt. eigenvalues -- 0.45127 0.45858 0.46654 0.47065 0.48222 Alpha virt. eigenvalues -- 0.49113 0.50458 0.50728 0.52368 0.52633 Alpha virt. eigenvalues -- 0.53963 0.54484 0.56589 0.56704 0.57248 Alpha virt. eigenvalues -- 0.58126 0.58558 0.59438 0.59975 0.60333 Alpha virt. eigenvalues -- 0.61375 0.61824 0.62445 0.62588 0.63623 Alpha virt. eigenvalues -- 0.64144 0.64986 0.65154 0.65997 0.67213 Alpha virt. eigenvalues -- 0.67686 0.68484 0.69517 0.69728 0.70316 Alpha virt. eigenvalues -- 0.71617 0.71981 0.73773 0.74216 0.75027 Alpha virt. eigenvalues -- 0.77175 0.77767 0.78309 0.79576 0.79709 Alpha virt. eigenvalues -- 0.80566 0.81237 0.82969 0.83570 0.84712 Alpha virt. eigenvalues -- 0.85829 0.86235 0.88256 0.88962 0.89839 Alpha virt. eigenvalues -- 0.90586 0.93550 0.94885 0.96665 0.97171 Alpha virt. eigenvalues -- 0.99130 1.01075 1.01489 1.04916 1.07064 Alpha virt. eigenvalues -- 1.08153 1.09785 1.10569 1.11741 1.14197 Alpha virt. eigenvalues -- 1.14873 1.16175 1.17751 1.18981 1.21699 Alpha virt. eigenvalues -- 1.22781 1.23739 1.26042 1.26845 1.29153 Alpha virt. eigenvalues -- 1.29581 1.30867 1.31301 1.31793 1.34431 Alpha virt. eigenvalues -- 1.35461 1.36936 1.37541 1.39719 1.41540 Alpha virt. eigenvalues -- 1.43880 1.46505 1.47743 1.49885 1.50716 Alpha virt. eigenvalues -- 1.52817 1.53723 1.54689 1.58258 1.61136 Alpha virt. eigenvalues -- 1.62718 1.64891 1.69697 1.71567 1.73855 Alpha virt. eigenvalues -- 1.74302 1.77222 1.78985 1.81053 1.83774 Alpha virt. eigenvalues -- 1.85374 1.85859 1.86351 1.89642 1.90882 Alpha virt. eigenvalues -- 1.92426 1.94576 1.96698 1.98136 1.99893 Alpha virt. eigenvalues -- 2.03081 2.06384 2.13830 2.15179 2.18309 Alpha virt. eigenvalues -- 2.19012 2.20155 2.22746 2.23968 2.26070 Alpha virt. eigenvalues -- 2.27518 2.28008 2.30766 2.33414 2.34046 Alpha virt. eigenvalues -- 2.37247 2.40839 2.43269 2.46154 2.48746 Alpha virt. eigenvalues -- 2.51592 2.55714 2.56599 2.61879 2.64287 Alpha virt. eigenvalues -- 2.64531 2.67154 2.68982 2.71398 2.72766 Alpha virt. eigenvalues -- 2.75174 2.77335 2.78500 2.80587 2.80946 Alpha virt. eigenvalues -- 2.84215 2.84603 2.86423 2.87171 2.89776 Alpha virt. eigenvalues -- 2.92725 2.94558 2.99758 3.02037 3.03972 Alpha virt. eigenvalues -- 3.08541 3.09456 3.11166 3.13182 3.14987 Alpha virt. eigenvalues -- 3.16950 3.19119 3.19625 3.21393 3.23868 Alpha virt. eigenvalues -- 3.25371 3.26540 3.28034 3.29293 3.30577 Alpha virt. eigenvalues -- 3.31896 3.35329 3.35810 3.37504 3.38134 Alpha virt. eigenvalues -- 3.41684 3.43090 3.43827 3.47085 3.48203 Alpha virt. eigenvalues -- 3.49342 3.51218 3.51779 3.53318 3.54516 Alpha virt. eigenvalues -- 3.55513 3.57614 3.57868 3.58293 3.59743 Alpha virt. eigenvalues -- 3.61527 3.63017 3.64091 3.66204 3.68761 Alpha virt. eigenvalues -- 3.70740 3.73103 3.75809 3.76222 3.78573 Alpha virt. eigenvalues -- 3.80063 3.81898 3.85996 3.88789 3.89215 Alpha virt. eigenvalues -- 3.92121 3.92961 3.94489 3.98424 3.99429 Alpha virt. eigenvalues -- 4.02325 4.10058 4.14103 4.16071 4.20925 Alpha virt. eigenvalues -- 4.23848 4.26174 4.30550 4.38114 4.47345 Alpha virt. eigenvalues -- 4.47779 4.57778 4.66758 4.77495 4.81728 Alpha virt. eigenvalues -- 5.03789 5.27469 6.20815 6.25277 6.25652 Alpha virt. eigenvalues -- 6.41600 6.43413 6.98760 7.57235 7.69989 Alpha virt. eigenvalues -- 7.87628 23.63051 23.81149 23.96617 23.98906 Alpha virt. eigenvalues -- 24.00916 24.04197 24.09239 24.12444 24.15910 Alpha virt. eigenvalues -- 24.29586 48.12274 289.78021 289.91036 290.10595 Alpha virt. eigenvalues -- 1020.96299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.839763 0.506600 -0.357291 0.318871 -0.006472 0.019187 2 C 0.506600 8.699134 -2.978923 0.578062 -0.783357 0.397598 3 C -0.357291 -2.978923 9.183324 -0.787577 0.515809 -0.607610 4 C 0.318871 0.578062 -0.787577 9.436833 -1.146334 -0.423609 5 C -0.006472 -0.783357 0.515809 -1.146334 7.505693 0.038558 6 C 0.019187 0.397598 -0.607610 -0.423609 0.038558 6.677824 7 C -0.016710 -0.131006 0.103982 -0.675431 0.426120 -0.037030 8 C -0.317726 0.103976 -0.299746 -1.214578 -0.727460 -0.104271 9 H -0.005645 0.042971 -0.110378 0.019571 -0.007734 0.028792 10 H 0.000896 0.000605 0.027799 0.002751 0.017849 -0.056438 11 H -0.000001 -0.002248 -0.006953 0.000553 -0.099330 0.467098 12 Br 0.000875 0.006630 0.027957 0.123601 -0.155124 0.076183 13 H -0.001221 -0.019066 -0.077087 0.490352 -0.070937 -0.004008 14 C -0.369530 -0.782589 0.298494 0.155816 -0.030374 -0.011227 15 C -0.101872 0.275761 -0.258867 -0.088124 -0.044672 0.002579 16 H 0.002390 -0.030968 0.005714 0.000299 -0.001470 -0.000106 17 H -0.006483 -0.030551 0.011519 -0.004933 0.000623 0.000113 18 H -0.000853 0.033025 -0.013041 0.004911 0.000538 -0.000096 19 H -0.003274 -0.069047 -0.074474 0.070108 0.006665 0.000530 20 H 0.392857 -0.083801 0.092269 -0.003270 0.002658 -0.000347 21 H 0.406645 -0.021611 -0.063062 -0.034182 -0.007775 0.004878 22 H 0.400278 -0.024624 -0.020099 0.004118 -0.000044 -0.003166 7 8 9 10 11 12 1 C -0.016710 -0.317726 -0.005645 0.000896 -0.000001 0.000875 2 C -0.131006 0.103976 0.042971 0.000605 -0.002248 0.006630 3 C 0.103982 -0.299746 -0.110378 0.027799 -0.006953 0.027957 4 C -0.675431 -1.214578 0.019571 0.002751 0.000553 0.123601 5 C 0.426120 -0.727460 -0.007734 0.017849 -0.099330 -0.155124 6 C -0.037030 -0.104271 0.028792 -0.056438 0.467098 0.076183 7 C 6.091887 0.062242 -0.021955 0.415972 -0.060965 0.044654 8 C 0.062242 8.322867 0.384991 -0.072900 0.039869 -0.001355 9 H -0.021955 0.384991 0.594833 -0.006320 -0.000422 -0.000195 10 H 0.415972 -0.072900 -0.006320 0.586782 -0.005582 -0.000330 11 H -0.060965 0.039869 -0.000422 -0.005582 0.560364 -0.005490 12 Br 0.044654 -0.001355 -0.000195 -0.000330 -0.005490 34.956440 13 H -0.007792 0.011660 -0.000468 0.000074 0.000013 -0.004890 14 C -0.096083 0.228278 -0.003095 -0.000329 -0.000146 0.001737 15 C 0.005320 0.089586 0.000727 -0.000012 -0.000021 0.000103 16 H 0.000098 -0.000522 -0.000007 0.000000 0.000000 0.000039 17 H -0.000246 0.002215 0.000003 -0.000000 -0.000000 -0.000051 18 H 0.000309 -0.002793 0.000003 -0.000000 0.000000 0.000008 19 H -0.001801 -0.034117 0.000142 0.000003 -0.000002 0.000470 20 H 0.001398 -0.002125 -0.000077 -0.000002 -0.000000 -0.000022 21 H -0.007874 0.079273 0.000179 0.000009 -0.000001 -0.000154 22 H 0.010102 -0.030092 0.001317 0.000026 0.000001 0.000060 13 14 15 16 17 18 1 C -0.001221 -0.369530 -0.101872 0.002390 -0.006483 -0.000853 2 C -0.019066 -0.782589 0.275761 -0.030968 -0.030551 0.033025 3 C -0.077087 0.298494 -0.258867 0.005714 0.011519 -0.013041 4 C 0.490352 0.155816 -0.088124 0.000299 -0.004933 0.004911 5 C -0.070937 -0.030374 -0.044672 -0.001470 0.000623 0.000538 6 C -0.004008 -0.011227 0.002579 -0.000106 0.000113 -0.000096 7 C -0.007792 -0.096083 0.005320 0.000098 -0.000246 0.000309 8 C 0.011660 0.228278 0.089586 -0.000522 0.002215 -0.002793 9 H -0.000468 -0.003095 0.000727 -0.000007 0.000003 0.000003 10 H 0.000074 -0.000329 -0.000012 0.000000 -0.000000 -0.000000 11 H 0.000013 -0.000146 -0.000021 0.000000 -0.000000 0.000000 12 Br -0.004890 0.001737 0.000103 0.000039 -0.000051 0.000008 13 H 0.549075 0.017509 -0.003989 0.000086 -0.000122 -0.000022 14 C 0.017509 6.524016 -0.080544 -0.038364 0.014926 -0.083157 15 C -0.003989 -0.080544 5.645168 0.428044 0.376583 0.421590 16 H 0.000086 -0.038364 0.428044 0.571561 -0.036761 -0.029535 17 H -0.000122 0.014926 0.376583 -0.036761 0.575248 -0.027650 18 H -0.000022 -0.083157 0.421590 -0.029535 -0.027650 0.577640 19 H 0.002132 0.461333 -0.046746 -0.002793 -0.003580 0.007242 20 H -0.000072 0.004064 -0.040236 -0.000274 0.000476 0.007381 21 H -0.000119 0.002505 0.002875 -0.000170 0.000181 0.000056 22 H 0.000102 0.005056 0.015853 0.000483 -0.000226 -0.000245 19 20 21 22 1 C -0.003274 0.392857 0.406645 0.400278 2 C -0.069047 -0.083801 -0.021611 -0.024624 3 C -0.074474 0.092269 -0.063062 -0.020099 4 C 0.070108 -0.003270 -0.034182 0.004118 5 C 0.006665 0.002658 -0.007775 -0.000044 6 C 0.000530 -0.000347 0.004878 -0.003166 7 C -0.001801 0.001398 -0.007874 0.010102 8 C -0.034117 -0.002125 0.079273 -0.030092 9 H 0.000142 -0.000077 0.000179 0.001317 10 H 0.000003 -0.000002 0.000009 0.000026 11 H -0.000002 -0.000000 -0.000001 0.000001 12 Br 0.000470 -0.000022 -0.000154 0.000060 13 H 0.002132 -0.000072 -0.000119 0.000102 14 C 0.461333 0.004064 0.002505 0.005056 15 C -0.046746 -0.040236 0.002875 0.015853 16 H -0.002793 -0.000274 -0.000170 0.000483 17 H -0.003580 0.000476 0.000181 -0.000226 18 H 0.007242 0.007381 0.000056 -0.000245 19 H 0.600600 0.000163 -0.000353 -0.000466 20 H 0.000163 0.568874 -0.023169 -0.027362 21 H -0.000353 -0.023169 0.563951 -0.040317 22 H -0.000466 -0.027362 -0.040317 0.577698 Mulliken charges: 1 1 C -0.701283 2 C 0.313431 3 C 1.388241 4 C -0.827809 5 C 0.566569 6 C -0.465432 7 C -0.105190 8 C -0.517274 9 H 0.082766 10 H 0.089149 11 H 0.113264 12 Br -0.071150 13 H 0.118792 14 C -0.218295 15 C -0.599105 16 H 0.132257 17 H 0.128717 18 H 0.104688 19 H 0.087265 20 H 0.110617 21 H 0.138235 22 H 0.131548 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.320883 2 C 0.313431 3 C 1.388241 4 C -0.709017 5 C 0.566569 6 C -0.352168 7 C -0.016041 8 C -0.434508 12 Br -0.071150 14 C -0.131030 15 C -0.233443 APT charges: 1 1 C 0.023668 2 C 0.030964 3 C 0.153438 4 C -0.216522 5 C 0.414861 6 C -0.203491 7 C 0.042155 8 C -0.128308 9 H 0.043351 10 H 0.020958 11 H 0.062578 12 Br -0.269308 13 H 0.064676 14 C -0.002302 15 C 0.041780 16 H -0.025344 17 H -0.030328 18 H -0.013644 19 H 0.006878 20 H -0.007871 21 H -0.004302 22 H -0.003887 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.007608 2 C 0.030964 3 C 0.153438 4 C -0.151846 5 C 0.414861 6 C -0.140913 7 C 0.063113 8 C -0.084957 12 Br -0.269308 14 C 0.004576 15 C -0.027537 Electronic spatial extent (au): = 3340.6231 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.3023 Y= 0.7916 Z= -0.1019 Tot= 2.4367 Quadrupole moment (field-independent basis, Debye-Ang): XX= -75.4384 YY= -72.9330 ZZ= -82.4489 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5017 YY= 4.0072 ZZ= -5.5088 XY= 2.4032 XZ= -0.8493 YZ= -0.3258 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 65.3884 YYY= -16.2983 ZZZ= 5.5954 XYY= 27.3478 XXY= -8.6634 XXZ= 2.5152 XZZ= 28.3049 YZZ= -12.6289 YYZ= -3.9334 XYZ= -3.4642 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2920.2780 YYYY= -924.2316 ZZZZ= -173.5481 XXXY= -65.2044 XXXZ= 0.3587 YYYX= -62.6071 YYYZ= -18.7287 ZZZX= 10.5479 ZZZY= 4.5323 XXYY= -629.3749 XXZZ= -539.1320 YYZZ= -201.6743 XXYZ= -0.6881 YYXZ= 6.8319 ZZXY= -22.0956 N-N= 7.908341999251D+02 E-N=-8.633700375556D+03 KE= 2.957350092293D+03 Exact polarizability: 189.682 7.891 157.673 -0.209 1.293 91.338 Approx polarizability: 261.447 5.676 259.430 1.018 0.562 147.352 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 --- -3.7806 -2.6310 -0.0130 -0.0087 0.0014 0.2803 Low frequencies --- 39.7954 95.4535 104.8508 Diagonal vibrational polarizability: 7.7977503 3.0997094 7.8797899 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 -- 39.7915 95.4535 104.8507 Red. masses -- 2.9613 3.3330 2.6967 Frc consts -- 0.0028 0.0179 0.0175 IR Inten -- 0.0853 0.4274 0.9077 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.10 0.27 -0.01 -0.05 0.04 -0.08 0.01 -0.02 2 6 0.01 -0.01 0.03 0.03 0.05 -0.01 -0.00 0.00 0.10 3 6 -0.00 -0.01 -0.01 0.00 0.10 0.00 0.00 0.00 0.16 4 6 -0.00 -0.00 0.01 -0.01 0.09 0.03 0.01 0.01 0.21 5 6 -0.00 -0.01 -0.02 -0.00 0.06 0.01 -0.00 -0.01 0.06 6 6 -0.01 -0.02 -0.10 0.03 0.05 -0.02 -0.02 -0.03 -0.10 7 6 -0.01 -0.02 -0.13 0.04 0.07 -0.03 -0.02 -0.03 -0.09 8 6 -0.01 -0.02 -0.09 0.02 0.10 -0.02 -0.01 -0.02 0.04 9 1 -0.02 -0.03 -0.11 0.04 0.11 -0.04 -0.01 -0.03 0.01 10 1 -0.02 -0.03 -0.19 0.06 0.06 -0.04 -0.03 -0.05 -0.21 11 1 -0.01 -0.02 -0.13 0.03 0.03 -0.03 -0.02 -0.05 -0.24 12 35 0.00 0.01 0.04 -0.08 -0.05 -0.00 0.01 -0.00 -0.02 13 1 -0.01 0.01 0.05 -0.03 0.10 0.06 0.01 0.03 0.30 14 6 -0.04 0.06 -0.11 0.13 0.03 -0.03 0.05 0.01 0.05 15 6 -0.04 0.06 -0.11 0.24 -0.14 0.03 0.02 0.04 -0.17 16 1 -0.13 0.21 -0.10 0.27 -0.30 0.04 0.34 -0.15 -0.25 17 1 -0.01 -0.00 -0.26 0.38 -0.08 0.12 -0.15 0.13 0.08 18 1 0.01 -0.01 0.03 0.16 -0.21 -0.02 -0.14 0.18 -0.52 19 1 -0.08 0.14 -0.25 0.17 0.13 -0.06 0.11 0.00 0.16 20 1 0.07 -0.10 0.21 -0.10 -0.02 -0.26 -0.08 -0.00 -0.07 21 1 0.17 -0.32 0.33 -0.12 -0.34 0.21 -0.16 0.06 -0.01 22 1 0.11 0.04 0.47 0.18 0.14 0.23 -0.05 -0.02 -0.08 4 5 6 A A A Frequencies -- 111.7814 145.9558 174.5885 Red. masses -- 1.1507 1.2226 4.2141 Frc consts -- 0.0085 0.0153 0.0757 IR Inten -- 0.8219 0.1612 0.0912 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.04 0.02 -0.03 0.04 0.05 -0.01 0.02 2 6 -0.01 -0.00 -0.03 0.03 -0.01 0.01 0.00 -0.01 -0.05 3 6 -0.00 -0.01 -0.04 0.01 0.01 -0.01 0.00 -0.01 -0.04 4 6 -0.00 -0.01 -0.05 0.01 0.02 -0.04 0.00 0.04 0.21 5 6 -0.00 -0.00 -0.01 0.01 0.02 -0.03 0.01 0.05 0.26 6 6 0.00 0.00 0.03 0.00 0.02 -0.02 0.01 0.05 0.26 7 6 0.00 0.00 0.02 -0.00 0.02 -0.00 -0.01 -0.00 -0.04 8 6 0.00 -0.01 -0.01 -0.00 0.02 0.01 -0.01 -0.04 -0.26 9 1 0.00 -0.00 -0.00 -0.01 0.01 0.04 -0.03 -0.09 -0.55 10 1 0.00 0.01 0.05 -0.01 0.02 0.01 -0.01 -0.02 -0.14 11 1 0.00 0.01 0.06 0.00 0.03 -0.02 0.01 0.07 0.38 12 35 0.01 0.01 0.00 -0.03 -0.01 0.01 -0.00 -0.01 -0.05 13 1 -0.00 -0.02 -0.08 0.02 0.02 -0.04 -0.01 0.05 0.27 14 6 -0.03 0.00 -0.02 0.04 -0.00 -0.01 -0.01 -0.01 -0.04 15 6 -0.03 0.00 0.02 0.04 0.01 -0.02 -0.02 0.00 0.03 16 1 0.24 -0.49 0.01 0.10 -0.06 -0.03 -0.06 -0.03 0.05 17 1 -0.14 0.21 0.53 -0.00 0.03 0.06 -0.02 0.02 0.07 18 1 -0.18 0.26 -0.42 0.01 0.06 -0.11 0.00 0.04 0.04 19 1 -0.04 -0.01 -0.02 0.04 0.01 -0.02 -0.03 -0.01 -0.07 20 1 0.00 0.02 -0.01 0.25 -0.20 0.53 0.13 -0.06 0.23 21 1 0.05 -0.12 0.08 0.21 0.40 -0.23 0.18 0.12 -0.09 22 1 0.09 0.07 0.12 -0.41 -0.32 -0.18 -0.11 -0.10 -0.02 7 8 9 A A A Frequencies -- 227.3123 286.2548 291.7112 Red. masses -- 3.3640 3.4466 5.8798 Frc consts -- 0.1024 0.1664 0.2948 IR Inten -- 0.2012 1.1224 1.1051 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.03 0.03 -0.07 0.09 0.10 0.21 0.18 0.00 2 6 -0.11 0.11 -0.05 -0.06 0.07 0.12 0.05 0.01 0.00 3 6 -0.07 0.05 0.01 -0.06 0.03 -0.06 0.05 -0.11 0.02 4 6 -0.11 -0.03 0.06 -0.07 -0.03 -0.17 -0.04 -0.18 0.04 5 6 -0.06 -0.11 0.03 -0.04 -0.06 -0.05 -0.07 -0.16 0.03 6 6 -0.02 -0.12 -0.02 -0.01 -0.03 0.13 0.02 -0.19 0.02 7 6 0.04 -0.05 0.00 0.01 -0.02 -0.02 0.09 -0.13 0.03 8 6 0.01 0.04 0.03 -0.02 0.01 -0.14 0.10 -0.12 0.03 9 1 0.04 0.09 0.04 -0.00 0.03 -0.19 0.11 -0.10 0.03 10 1 0.12 -0.06 -0.01 0.05 -0.02 0.02 0.12 -0.14 0.04 11 1 0.00 -0.19 -0.07 0.00 -0.02 0.33 0.06 -0.29 0.03 12 35 0.07 0.01 -0.00 0.03 -0.00 0.00 -0.11 0.11 -0.02 13 1 -0.19 -0.02 0.08 -0.10 -0.03 -0.22 -0.06 -0.18 0.06 14 6 -0.08 0.15 -0.16 0.03 0.01 0.22 0.06 0.02 -0.03 15 6 0.07 -0.09 0.06 0.07 -0.06 -0.13 0.12 -0.04 -0.04 16 1 -0.04 -0.30 0.14 0.33 0.12 -0.25 0.12 -0.05 -0.04 17 1 0.36 -0.00 0.16 0.02 -0.14 -0.29 0.18 -0.04 -0.06 18 1 0.04 -0.20 0.12 -0.08 -0.19 -0.23 0.10 -0.08 -0.03 19 1 -0.07 0.26 -0.26 0.11 0.05 0.32 0.09 0.07 -0.02 20 1 -0.01 -0.10 0.22 -0.06 0.07 0.10 0.15 0.33 0.12 21 1 -0.07 0.19 -0.07 -0.08 0.09 0.11 0.35 0.21 -0.07 22 1 -0.36 -0.09 -0.02 -0.07 0.09 0.10 0.29 0.16 -0.06 10 11 12 A A A Frequencies -- 325.8095 377.9712 396.2418 Red. masses -- 3.5656 3.9364 3.3214 Frc consts -- 0.2230 0.3313 0.3072 IR Inten -- 0.9249 0.3729 0.5208 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.22 0.00 -0.01 -0.09 -0.04 -0.14 0.00 -0.01 2 6 -0.00 0.01 0.01 0.09 0.03 0.00 0.02 0.01 0.17 3 6 -0.01 -0.06 0.02 -0.01 0.02 0.00 0.07 -0.10 0.12 4 6 0.03 -0.00 0.01 -0.07 -0.07 -0.05 0.12 -0.07 -0.12 5 6 0.00 0.06 -0.01 -0.08 -0.09 -0.02 0.08 0.05 -0.02 6 6 -0.14 0.09 -0.02 -0.15 -0.07 0.06 0.06 0.08 0.10 7 6 -0.21 0.03 0.01 -0.12 -0.03 -0.01 -0.01 -0.05 -0.11 8 6 -0.15 -0.05 0.04 -0.11 -0.00 -0.03 0.04 -0.13 -0.01 9 1 -0.20 -0.13 0.06 -0.15 -0.05 -0.05 0.00 -0.19 -0.04 10 1 -0.28 0.03 -0.00 -0.07 -0.03 -0.01 -0.12 -0.06 -0.24 11 1 -0.19 0.19 -0.06 -0.16 -0.04 0.13 0.04 0.14 0.23 12 35 0.04 -0.05 0.01 0.02 -0.01 0.00 -0.03 0.01 0.00 13 1 0.07 -0.01 0.01 -0.15 -0.07 -0.05 0.22 -0.12 -0.29 14 6 -0.02 0.06 -0.07 0.22 0.04 -0.03 -0.05 0.14 -0.10 15 6 0.07 -0.08 -0.04 0.16 0.27 0.09 0.03 0.03 0.03 16 1 0.05 -0.15 -0.02 0.02 0.27 0.13 -0.04 -0.13 0.08 17 1 0.22 -0.05 -0.03 -0.03 0.27 0.15 0.22 0.09 0.11 18 1 0.04 -0.16 -0.00 0.31 0.47 0.11 0.02 -0.05 0.07 19 1 0.01 0.13 -0.10 0.20 0.04 -0.05 -0.07 0.23 -0.22 20 1 0.06 0.40 0.08 -0.01 -0.12 -0.16 -0.14 -0.05 -0.17 21 1 0.28 0.24 -0.05 -0.12 -0.13 0.02 -0.38 0.12 0.04 22 1 0.29 0.22 -0.06 0.01 -0.06 -0.01 -0.09 -0.08 -0.16 13 14 15 A A A Frequencies -- 456.5374 511.6886 597.1899 Red. masses -- 3.2093 3.1584 3.6640 Frc consts -- 0.3941 0.4872 0.7699 IR Inten -- 3.1933 1.9186 1.2392 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.02 0.09 -0.02 -0.04 0.00 -0.03 -0.01 2 6 0.00 -0.02 -0.05 0.08 -0.18 0.23 0.10 -0.03 0.18 3 6 -0.02 0.06 0.05 -0.04 0.11 0.09 0.03 -0.03 -0.28 4 6 -0.05 0.00 -0.14 -0.08 0.07 -0.00 0.01 -0.03 -0.05 5 6 -0.03 0.02 0.24 -0.05 -0.05 -0.11 0.01 0.02 0.28 6 6 -0.01 -0.02 0.08 -0.00 -0.04 0.05 -0.04 -0.04 -0.13 7 6 0.00 -0.03 -0.23 0.04 0.03 -0.01 -0.01 0.02 0.08 8 6 -0.00 0.09 0.18 -0.02 0.12 -0.06 -0.01 0.02 -0.03 9 1 0.02 0.14 0.30 0.03 0.18 -0.15 -0.02 0.04 0.27 10 1 0.04 -0.09 -0.61 0.14 0.02 0.02 0.03 0.05 0.24 11 1 -0.00 -0.05 0.00 0.02 -0.07 0.19 -0.05 -0.09 -0.41 12 35 0.01 -0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 -0.01 13 1 -0.11 -0.06 -0.49 -0.19 0.09 0.04 -0.04 -0.01 0.03 14 6 0.01 -0.05 0.01 -0.02 -0.04 -0.09 -0.04 0.08 0.05 15 6 -0.02 -0.03 -0.01 -0.06 -0.04 -0.01 0.01 0.01 -0.00 16 1 -0.02 0.00 -0.01 -0.12 -0.11 0.02 0.14 0.01 -0.05 17 1 -0.07 -0.04 -0.01 -0.05 -0.01 0.06 0.07 0.01 -0.04 18 1 -0.00 0.00 -0.01 -0.01 0.01 0.01 -0.11 -0.10 -0.06 19 1 0.00 -0.09 0.03 -0.12 0.08 -0.37 -0.15 0.21 -0.25 20 1 0.05 0.04 0.04 -0.07 0.21 -0.11 -0.01 -0.09 -0.22 21 1 0.15 -0.03 -0.04 -0.07 0.22 -0.08 -0.32 0.14 0.06 22 1 0.08 0.01 0.01 0.39 -0.16 -0.39 0.09 -0.15 -0.22 16 17 18 A A A Frequencies -- 610.9860 679.1429 706.2503 Red. masses -- 3.4897 5.9303 2.0000 Frc consts -- 0.7675 1.6116 0.5878 IR Inten -- 3.6157 15.8496 20.1984 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.09 -0.07 -0.07 0.04 0.05 -0.01 0.01 0.01 2 6 0.16 0.12 -0.05 -0.07 -0.07 0.03 -0.00 -0.01 0.02 3 6 0.16 0.05 0.07 0.03 -0.09 0.03 -0.01 -0.04 -0.17 4 6 0.03 -0.12 0.05 -0.11 -0.26 0.01 -0.01 -0.00 0.09 5 6 -0.03 -0.08 -0.07 -0.25 0.09 0.04 -0.02 -0.00 -0.10 6 6 -0.15 -0.02 0.05 -0.08 0.14 -0.05 0.01 0.03 0.08 7 6 -0.04 0.13 -0.05 0.10 0.38 -0.03 -0.00 -0.01 -0.15 8 6 0.02 0.08 -0.00 0.24 -0.04 -0.03 0.02 -0.01 0.09 9 1 -0.10 -0.08 -0.05 0.13 -0.19 -0.04 0.04 0.08 0.61 10 1 0.05 0.11 -0.09 -0.03 0.40 -0.02 -0.02 0.04 0.10 11 1 -0.12 -0.06 0.16 0.06 -0.20 -0.09 0.03 0.08 0.49 12 35 -0.00 -0.00 0.00 0.02 -0.02 0.00 0.00 -0.00 -0.00 13 1 -0.07 -0.11 0.03 0.01 -0.28 -0.05 0.02 0.08 0.50 14 6 -0.11 0.12 0.09 0.06 -0.09 -0.05 0.00 -0.00 0.01 15 6 -0.08 -0.06 -0.00 0.02 -0.00 -0.01 0.01 0.01 0.00 16 1 0.12 -0.09 -0.07 -0.11 0.02 0.04 0.04 0.03 -0.01 17 1 0.17 -0.06 -0.09 -0.15 -0.00 0.05 -0.02 -0.00 -0.01 18 1 -0.33 -0.37 -0.07 0.17 0.19 0.03 0.01 0.02 -0.01 19 1 -0.18 -0.04 0.13 0.08 -0.02 -0.09 -0.02 0.07 -0.10 20 1 0.25 -0.39 -0.21 -0.16 0.21 0.12 -0.02 0.01 -0.02 21 1 -0.08 -0.12 0.01 0.01 0.08 0.00 -0.06 0.03 0.02 22 1 -0.13 -0.10 0.02 0.05 0.04 -0.01 0.01 -0.02 -0.03 19 20 21 A A A Frequencies -- 770.7608 793.8854 868.1979 Red. masses -- 4.3179 1.4776 1.2159 Frc consts -- 1.5113 0.5487 0.5400 IR Inten -- 24.0999 34.8729 10.6222 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.14 0.11 0.02 -0.01 -0.02 0.00 -0.01 -0.01 2 6 0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.01 -0.03 0.06 3 6 0.17 0.06 -0.02 -0.01 0.01 0.10 -0.00 -0.01 -0.03 4 6 0.19 -0.05 -0.00 -0.02 0.01 -0.02 -0.01 0.00 -0.04 5 6 0.19 -0.14 0.04 -0.01 0.02 0.08 -0.01 -0.00 -0.00 6 6 -0.14 -0.11 0.00 0.01 -0.01 -0.10 -0.00 0.00 0.04 7 6 -0.03 0.08 -0.03 0.00 -0.02 -0.05 0.01 0.01 0.01 8 6 -0.05 0.15 -0.04 -0.00 -0.02 -0.09 -0.00 0.01 -0.01 9 1 -0.13 0.07 0.16 0.02 0.07 0.38 0.00 0.04 0.11 10 1 0.25 0.08 0.15 0.02 0.10 0.68 0.02 -0.01 -0.10 11 1 -0.17 -0.00 0.13 0.03 0.08 0.49 -0.00 -0.06 -0.19 12 35 -0.02 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 13 1 0.07 -0.04 0.02 -0.01 -0.02 -0.16 0.02 0.06 0.26 14 6 0.08 -0.11 -0.09 -0.01 0.01 -0.01 -0.03 0.04 -0.07 15 6 -0.06 -0.08 -0.03 -0.00 0.00 -0.01 -0.01 0.03 -0.04 16 1 -0.30 -0.05 0.06 -0.04 -0.04 0.02 -0.21 -0.18 0.07 17 1 -0.29 -0.07 0.08 0.07 0.02 0.01 0.27 0.11 0.07 18 1 0.18 0.20 0.05 -0.00 -0.03 0.03 0.05 -0.05 0.11 19 1 0.13 -0.11 -0.03 0.05 -0.09 0.17 0.22 -0.34 0.69 20 1 -0.20 0.20 0.15 0.04 -0.02 0.01 0.01 -0.01 0.04 21 1 -0.13 0.11 0.10 0.07 -0.05 -0.02 0.05 -0.05 -0.01 22 1 -0.15 0.16 0.13 -0.00 0.01 0.03 -0.01 0.02 0.04 22 23 24 A A A Frequencies -- 910.7255 917.1686 927.9388 Red. masses -- 1.4953 1.5819 2.0071 Frc consts -- 0.7307 0.7840 1.0183 IR Inten -- 5.5855 3.6338 9.1257 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.01 0.03 -0.00 -0.01 -0.09 -0.04 2 6 0.04 0.03 -0.01 0.04 0.05 -0.02 -0.12 -0.04 -0.03 3 6 0.00 0.01 0.04 0.01 0.02 0.08 -0.02 -0.01 0.07 4 6 -0.02 -0.02 -0.14 -0.02 -0.00 -0.06 0.05 -0.05 -0.09 5 6 -0.02 0.03 0.06 -0.03 0.02 -0.01 0.09 -0.04 0.03 6 6 0.01 -0.00 -0.07 0.02 0.03 0.10 -0.03 -0.01 0.02 7 6 -0.00 -0.02 0.02 -0.01 -0.03 0.00 0.01 0.07 -0.01 8 6 0.00 -0.00 0.06 -0.00 -0.04 -0.11 -0.01 0.04 -0.04 9 1 -0.01 -0.08 -0.37 0.03 0.07 0.58 -0.00 0.08 0.14 10 1 -0.05 -0.03 -0.08 -0.05 -0.02 0.07 0.11 0.06 -0.02 11 1 0.03 0.07 0.38 -0.01 -0.08 -0.58 -0.04 -0.01 -0.12 12 35 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 13 1 -0.01 0.16 0.75 -0.03 0.07 0.29 0.09 0.07 0.52 14 6 0.04 -0.01 -0.01 0.05 -0.01 0.00 -0.08 -0.00 0.05 15 6 -0.04 -0.04 -0.00 -0.04 -0.06 0.00 0.08 0.08 0.04 16 1 -0.09 -0.02 0.01 -0.08 0.02 0.00 0.32 0.11 -0.06 17 1 -0.12 -0.04 0.02 -0.21 -0.07 0.02 0.18 0.04 -0.09 18 1 0.01 0.03 0.00 0.01 0.05 -0.02 -0.08 -0.07 -0.05 19 1 0.04 0.05 -0.06 0.01 0.12 -0.20 -0.16 0.09 -0.16 20 1 0.06 -0.09 -0.06 0.09 -0.11 -0.07 -0.16 0.25 0.19 21 1 -0.08 0.01 0.05 -0.08 -0.00 0.06 0.33 -0.08 -0.18 22 1 -0.08 0.02 0.04 -0.11 0.02 0.04 0.24 -0.02 -0.07 25 26 27 A A A Frequencies -- 985.1894 1009.5319 1015.3470 Red. masses -- 1.3349 2.0496 4.1152 Frc consts -- 0.7634 1.2307 2.4996 IR Inten -- 0.1920 11.9469 5.2860 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.01 0.08 -0.09 -0.05 -0.05 0.05 0.04 2 6 0.01 -0.00 -0.00 -0.12 0.08 0.05 0.06 -0.05 -0.04 3 6 0.00 -0.00 -0.01 -0.04 -0.01 -0.02 0.02 0.01 0.02 4 6 -0.00 -0.00 -0.02 0.02 0.07 -0.00 -0.02 0.30 -0.06 5 6 -0.00 0.00 -0.00 0.07 -0.04 0.00 0.01 -0.03 0.01 6 6 0.00 0.01 0.07 -0.09 -0.03 0.01 -0.23 -0.10 0.03 7 6 -0.00 -0.02 -0.13 0.00 0.04 -0.01 -0.01 0.04 -0.00 8 6 0.00 0.01 0.08 0.08 -0.06 0.02 0.24 -0.20 0.02 9 1 -0.02 -0.08 -0.48 0.07 -0.07 -0.06 0.19 -0.28 0.06 10 1 0.03 0.12 0.73 -0.00 0.05 0.02 -0.12 0.04 -0.02 11 1 -0.01 -0.07 -0.42 -0.11 0.01 0.00 -0.24 -0.11 0.03 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 0.00 0.01 0.07 0.03 0.06 -0.05 -0.19 0.35 0.02 14 6 -0.00 -0.00 -0.00 -0.00 0.08 0.04 0.01 -0.05 -0.03 15 6 0.00 0.00 0.00 -0.00 -0.10 -0.05 -0.01 0.06 0.04 16 1 0.01 -0.00 -0.00 -0.36 0.03 0.07 0.26 0.01 -0.05 17 1 0.02 0.00 -0.01 -0.38 -0.06 0.16 0.21 0.02 -0.12 18 1 -0.01 -0.01 -0.00 0.31 0.32 0.04 -0.22 -0.21 -0.05 19 1 -0.01 -0.02 0.00 0.28 0.43 0.16 -0.16 -0.28 -0.09 20 1 -0.01 0.01 -0.00 0.06 -0.05 -0.06 -0.05 0.05 0.04 21 1 -0.01 0.02 0.00 0.10 -0.04 -0.08 -0.06 0.05 0.04 22 1 0.00 -0.00 -0.00 0.15 -0.11 -0.11 -0.05 0.05 0.04 28 29 30 A A A Frequencies -- 1058.2782 1063.9567 1075.4040 Red. masses -- 1.5122 1.5787 1.8977 Frc consts -- 0.9979 1.0529 1.2931 IR Inten -- 7.7252 1.5225 13.1945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.08 0.12 -0.01 -0.03 0.03 -0.11 -0.06 -0.08 2 6 -0.00 0.06 -0.09 -0.00 0.03 -0.05 0.06 0.02 0.07 3 6 0.03 0.04 0.00 0.01 0.01 -0.00 0.07 0.05 -0.04 4 6 0.00 -0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 5 6 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.07 0.05 -0.01 6 6 -0.01 0.02 -0.00 -0.01 0.01 -0.00 -0.04 0.02 -0.00 7 6 -0.01 -0.05 0.01 -0.01 -0.02 0.00 -0.01 -0.10 0.02 8 6 0.02 -0.00 -0.01 0.02 -0.01 -0.00 0.04 -0.00 0.00 9 1 0.06 0.05 0.02 0.03 0.02 0.00 0.10 0.06 -0.03 10 1 -0.05 -0.05 0.00 -0.03 -0.02 0.00 -0.03 -0.10 0.01 11 1 -0.05 0.10 -0.01 -0.03 0.05 -0.01 -0.09 0.13 -0.01 12 35 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 -0.02 0.03 -0.02 -0.00 0.00 0.01 -0.03 -0.04 14 6 0.02 0.04 -0.04 0.06 -0.05 0.13 0.08 0.07 -0.01 15 6 -0.02 -0.02 0.03 -0.06 0.06 -0.13 -0.07 -0.04 0.02 16 1 0.09 0.08 -0.03 -0.39 -0.45 0.09 0.01 -0.00 -0.01 17 1 -0.10 -0.08 -0.06 0.46 0.27 0.19 -0.08 -0.07 -0.04 18 1 -0.10 -0.03 -0.07 0.08 -0.16 0.27 -0.15 -0.10 -0.03 19 1 0.10 -0.15 0.25 -0.07 0.14 -0.27 0.07 0.09 -0.05 20 1 -0.27 0.28 -0.10 -0.09 0.11 0.01 -0.20 0.29 0.41 21 1 -0.20 0.39 0.00 -0.00 0.09 -0.02 0.52 -0.25 -0.26 22 1 0.41 -0.30 -0.41 0.12 -0.07 -0.10 0.14 0.21 0.19 31 32 33 A A A Frequencies -- 1095.4491 1122.5461 1144.0443 Red. masses -- 2.0963 1.5982 2.4544 Frc consts -- 1.4821 1.1866 1.8927 IR Inten -- 15.4866 1.4438 2.4263 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.00 0.02 0.03 -0.01 0.05 0.02 -0.01 2 6 -0.03 -0.02 -0.01 -0.01 -0.03 0.02 -0.07 0.03 0.04 3 6 -0.00 -0.03 0.01 -0.01 0.04 0.00 -0.17 -0.06 -0.00 4 6 0.09 0.01 -0.01 -0.05 -0.08 0.02 0.02 -0.04 0.01 5 6 -0.12 0.15 -0.02 0.07 -0.04 0.00 0.07 -0.04 0.00 6 6 -0.14 -0.05 0.01 -0.05 0.09 -0.01 -0.04 0.01 -0.00 7 6 0.05 -0.11 0.02 -0.02 -0.07 0.01 0.03 0.05 -0.01 8 6 0.03 0.06 -0.01 0.11 0.03 -0.01 -0.00 0.01 0.00 9 1 0.19 0.28 -0.05 0.35 0.34 -0.07 0.13 0.19 -0.05 10 1 0.50 -0.17 0.01 -0.15 -0.06 0.02 0.17 0.03 -0.01 11 1 -0.18 -0.02 0.01 -0.29 0.64 -0.10 -0.10 0.16 -0.02 12 35 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 0.63 -0.04 0.02 -0.31 -0.07 0.02 0.32 -0.09 -0.05 14 6 -0.06 -0.03 0.01 -0.05 -0.03 -0.01 0.21 0.01 -0.06 15 6 0.04 0.01 -0.01 0.04 0.01 -0.01 -0.14 0.03 0.07 16 1 -0.01 0.02 0.01 0.01 0.03 0.00 0.15 -0.11 -0.02 17 1 0.01 0.02 0.02 0.01 0.01 0.01 0.12 -0.02 -0.14 18 1 0.11 0.09 0.01 0.09 0.07 0.00 -0.50 -0.42 -0.05 19 1 -0.04 0.04 -0.03 -0.07 -0.09 0.01 0.24 0.03 -0.03 20 1 0.09 -0.11 -0.09 0.10 -0.12 -0.04 0.15 -0.18 -0.12 21 1 -0.11 0.01 0.06 -0.07 -0.03 0.06 -0.03 -0.01 0.03 22 1 -0.08 -0.02 -0.01 -0.10 0.02 0.04 -0.03 -0.02 -0.03 34 35 36 A A A Frequencies -- 1198.2553 1279.3317 1294.5514 Red. masses -- 1.1502 2.9330 3.6944 Frc consts -- 0.9730 2.8283 3.6478 IR Inten -- 0.1471 16.9295 1.5196 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.08 -0.02 0.02 0.04 0.01 -0.01 2 6 0.00 0.00 -0.00 0.26 0.05 -0.05 -0.08 -0.01 0.04 3 6 0.01 0.01 -0.00 -0.23 -0.06 0.02 -0.03 0.31 -0.04 4 6 -0.03 0.01 -0.00 -0.01 0.01 0.00 0.17 -0.03 0.00 5 6 -0.01 -0.01 0.00 0.03 -0.10 0.02 -0.14 -0.18 0.03 6 6 -0.01 0.05 -0.01 -0.00 0.02 -0.00 -0.03 0.12 -0.02 7 6 0.08 -0.00 -0.00 0.06 0.08 -0.01 0.13 -0.04 0.00 8 6 -0.04 -0.05 0.01 -0.04 -0.05 0.01 -0.04 -0.11 0.02 9 1 -0.32 -0.41 0.08 0.15 0.21 -0.03 -0.18 -0.30 0.06 10 1 0.68 -0.07 -0.02 0.07 0.08 -0.02 -0.54 0.03 0.02 11 1 -0.17 0.42 -0.06 -0.07 0.19 -0.03 0.00 0.05 -0.00 12 35 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.20 0.02 0.00 0.56 -0.05 -0.01 0.53 -0.06 0.01 14 6 0.00 0.00 0.00 -0.04 0.06 0.04 -0.02 -0.05 -0.02 15 6 -0.00 -0.00 -0.00 0.03 -0.06 -0.04 0.01 0.02 0.00 16 1 -0.00 -0.00 0.00 -0.13 0.06 0.00 0.04 -0.01 -0.00 17 1 -0.00 0.00 0.00 -0.11 -0.02 0.10 0.05 0.01 -0.02 18 1 0.00 0.00 0.00 0.21 0.17 0.01 0.01 0.01 0.00 19 1 -0.01 -0.01 -0.00 -0.30 -0.27 -0.04 -0.08 -0.12 -0.05 20 1 -0.02 0.03 -0.01 -0.15 0.17 0.17 0.07 -0.06 -0.06 21 1 0.00 0.01 -0.00 0.06 0.06 -0.07 -0.03 -0.03 0.03 22 1 -0.00 -0.00 0.00 0.12 0.08 0.06 -0.07 -0.02 -0.00 37 38 39 A A A Frequencies -- 1337.5469 1375.8856 1409.9184 Red. masses -- 1.5687 1.3518 1.3915 Frc consts -- 1.6535 1.5078 1.6297 IR Inten -- 0.5494 0.2521 1.5604 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.00 0.01 -0.00 -0.00 0.08 -0.06 -0.05 2 6 -0.01 -0.02 -0.00 0.07 -0.10 -0.07 -0.03 0.04 0.03 3 6 0.04 0.00 -0.00 0.00 -0.01 0.01 -0.03 0.03 -0.01 4 6 -0.12 0.02 -0.00 0.02 0.02 -0.00 -0.01 -0.03 0.01 5 6 -0.00 -0.01 0.00 -0.04 -0.04 0.01 0.05 0.04 -0.01 6 6 0.07 -0.11 0.01 -0.00 0.03 -0.00 -0.02 0.00 0.00 7 6 -0.06 0.01 0.00 0.03 0.01 -0.00 -0.02 -0.02 0.00 8 6 0.08 0.09 -0.02 -0.03 -0.01 0.00 0.03 0.00 -0.00 9 1 -0.26 -0.36 0.07 0.08 0.13 -0.02 -0.04 -0.09 0.01 10 1 -0.26 0.03 0.01 -0.03 0.02 -0.00 0.05 -0.03 0.00 11 1 -0.17 0.46 -0.07 -0.02 0.07 -0.01 0.05 -0.15 0.02 12 35 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 0.64 -0.05 -0.00 -0.04 0.03 -0.01 -0.01 -0.04 0.00 14 6 -0.01 -0.01 -0.00 -0.05 -0.01 0.01 0.03 0.00 -0.01 15 6 -0.00 0.01 0.00 -0.05 0.01 0.02 -0.08 -0.06 -0.01 16 1 0.03 -0.01 -0.01 0.19 0.04 -0.06 0.27 0.22 -0.17 17 1 0.03 0.00 -0.01 0.19 0.03 -0.03 0.35 0.08 0.11 18 1 -0.01 -0.00 0.01 0.01 0.07 0.04 0.22 0.28 0.10 19 1 0.06 0.09 0.01 0.48 0.67 0.19 -0.14 -0.23 -0.06 20 1 -0.02 0.05 0.01 -0.09 0.18 0.10 -0.12 0.31 0.12 21 1 -0.04 0.01 0.01 -0.20 0.07 0.06 -0.32 0.20 0.02 22 1 -0.05 0.00 0.03 -0.14 0.04 0.12 -0.23 0.10 0.30 40 41 42 A A A Frequencies -- 1421.7690 1449.2676 1481.4154 Red. masses -- 1.2146 2.6094 1.0477 Frc consts -- 1.4466 3.2291 1.3548 IR Inten -- 1.3265 18.3557 1.5403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.04 -0.04 0.05 0.02 0.00 -0.00 0.02 2 6 -0.00 -0.01 -0.00 0.09 -0.05 -0.03 0.01 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.14 0.15 -0.01 -0.01 -0.00 0.00 4 6 0.00 0.01 -0.00 -0.07 -0.12 0.02 0.00 -0.00 0.00 5 6 -0.01 -0.01 0.00 0.17 0.11 -0.02 0.00 0.00 -0.00 6 6 0.01 -0.01 0.00 -0.07 0.05 -0.00 -0.01 0.00 0.00 7 6 -0.00 0.01 -0.00 -0.04 -0.07 0.01 0.01 -0.00 0.00 8 6 -0.01 0.00 0.00 0.10 0.01 -0.01 0.00 0.00 -0.00 9 1 0.00 0.01 -0.00 -0.23 -0.43 0.08 -0.01 -0.01 0.00 10 1 -0.01 0.01 -0.00 0.13 -0.10 0.01 -0.03 0.00 0.00 11 1 -0.02 0.05 -0.01 0.16 -0.51 0.08 -0.00 -0.00 0.00 12 35 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 13 1 0.01 0.01 0.00 0.10 -0.15 0.01 -0.01 -0.00 0.00 14 6 0.01 0.01 -0.00 -0.05 -0.02 0.00 -0.01 0.01 -0.01 15 6 -0.08 -0.06 -0.01 0.01 0.02 0.01 -0.00 0.02 -0.05 16 1 0.26 0.34 -0.17 0.00 -0.10 0.03 0.34 0.03 -0.15 17 1 0.39 0.13 0.21 -0.04 -0.03 -0.08 -0.39 0.12 0.36 18 1 0.19 0.25 0.08 -0.01 -0.02 0.01 0.12 -0.38 0.50 19 1 0.01 -0.00 -0.01 0.20 0.27 0.11 0.02 0.00 0.03 20 1 0.14 -0.28 -0.09 0.05 -0.09 0.03 -0.10 0.06 -0.25 21 1 0.29 -0.28 0.02 0.10 -0.19 0.06 0.17 0.06 -0.09 22 1 0.20 -0.15 -0.35 0.07 -0.09 -0.20 -0.18 -0.03 0.05 43 44 45 A A A Frequencies -- 1485.1283 1491.0055 1498.3567 Red. masses -- 1.0650 1.0561 1.0848 Frc consts -- 1.3839 1.3833 1.4349 IR Inten -- 7.2714 13.0357 9.3547 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 -0.03 -0.01 -0.03 -0.04 -0.03 0.02 2 6 0.01 -0.03 -0.00 -0.01 -0.01 -0.01 0.01 0.03 0.02 3 6 -0.01 0.01 0.00 0.01 0.02 -0.00 0.00 0.00 -0.00 4 6 0.00 -0.01 0.00 -0.01 -0.00 0.00 -0.00 0.00 0.00 5 6 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 0.00 6 6 -0.01 0.00 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 7 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 8 6 0.01 0.01 -0.00 0.00 -0.01 0.00 0.00 -0.00 -0.00 9 1 -0.04 -0.05 0.02 0.01 -0.01 0.01 0.01 0.00 0.01 10 1 -0.06 -0.00 0.00 0.05 -0.01 -0.00 0.03 -0.00 -0.00 11 1 -0.01 -0.02 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 12 35 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 13 1 -0.03 -0.01 0.00 0.04 -0.01 0.00 0.02 -0.00 -0.00 14 6 -0.00 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 15 6 0.03 -0.03 0.00 0.01 0.00 -0.02 -0.03 0.02 0.02 16 1 -0.31 0.43 0.05 0.03 0.19 -0.04 0.21 -0.32 -0.02 17 1 0.18 0.14 0.27 -0.08 0.11 0.26 0.06 -0.13 -0.33 18 1 -0.25 -0.08 -0.31 -0.05 -0.20 0.09 0.20 0.25 0.10 19 1 0.04 0.07 -0.00 0.04 0.03 0.02 0.03 0.04 0.00 20 1 -0.08 -0.05 -0.37 0.27 -0.31 0.37 0.06 -0.27 -0.32 21 1 0.23 0.30 -0.21 -0.30 0.23 0.00 0.24 0.40 -0.27 22 1 -0.10 0.11 0.22 0.52 0.28 0.14 0.18 0.21 0.24 46 47 48 A A A Frequencies -- 1508.4098 1592.9628 1626.2556 Red. masses -- 2.1217 5.1268 5.7259 Frc consts -- 2.8443 7.6649 8.9221 IR Inten -- 25.0168 45.3160 37.4557 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 2 6 0.03 0.01 -0.01 -0.03 -0.01 -0.01 0.03 0.03 0.00 3 6 -0.11 -0.07 0.01 0.12 -0.23 0.03 -0.19 -0.12 0.02 4 6 0.11 -0.03 0.00 -0.18 0.10 -0.01 0.28 0.05 -0.02 5 6 -0.01 0.12 -0.02 0.06 -0.16 0.02 -0.19 -0.18 0.04 6 6 -0.05 -0.11 0.02 -0.17 0.30 -0.04 0.09 0.12 -0.02 7 6 0.18 -0.02 -0.00 0.20 -0.16 0.02 -0.27 -0.07 0.02 8 6 -0.02 0.09 -0.01 -0.01 0.19 -0.03 0.26 0.23 -0.05 9 1 -0.31 -0.27 0.06 -0.30 -0.17 0.04 -0.25 -0.44 0.08 10 1 -0.60 0.07 0.01 -0.32 -0.12 0.03 0.32 -0.15 0.01 11 1 -0.22 0.21 -0.03 0.16 -0.48 0.07 0.19 -0.06 -0.00 12 35 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 13 1 -0.45 0.02 0.00 0.30 0.05 -0.00 -0.35 0.12 -0.02 14 6 0.01 0.02 0.00 0.03 0.04 0.01 -0.00 -0.01 -0.01 15 6 -0.01 -0.00 0.00 -0.01 -0.01 0.00 0.00 -0.00 -0.00 16 1 0.04 -0.07 -0.01 0.02 -0.04 -0.00 -0.00 0.02 -0.00 17 1 -0.02 -0.03 -0.05 -0.02 -0.03 -0.03 -0.01 0.01 0.02 18 1 0.05 0.04 0.04 0.04 0.04 0.02 -0.01 -0.01 -0.00 19 1 -0.00 -0.01 0.01 -0.09 -0.08 -0.05 0.02 0.01 0.01 20 1 0.06 -0.07 0.12 0.02 -0.03 0.04 -0.01 0.03 0.03 21 1 -0.08 0.03 0.01 -0.04 0.02 0.00 -0.01 -0.01 0.00 22 1 0.15 0.06 0.01 0.06 0.02 0.00 0.01 -0.01 -0.01 49 50 51 A A A Frequencies -- 1699.3253 3012.9142 3023.7717 Red. masses -- 5.8731 1.0411 1.0431 Frc consts -- 9.9924 5.5684 5.6190 IR Inten -- 4.6239 38.6074 18.7227 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 0.00 -0.00 -0.00 0.02 -0.05 -0.01 2 6 0.10 0.42 0.16 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 4 6 -0.03 0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 5 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 6 6 -0.02 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 7 6 0.04 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 9 1 -0.01 0.04 -0.01 0.00 -0.00 -0.00 0.02 -0.01 0.00 10 1 -0.05 0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 11 1 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.01 0.01 -0.04 0.00 0.00 -0.00 -0.00 -0.00 0.00 14 6 -0.16 -0.41 -0.15 -0.00 0.00 0.00 0.00 0.00 -0.00 15 6 0.04 0.05 0.01 -0.03 -0.04 -0.02 0.00 0.01 0.00 16 1 0.07 0.21 -0.03 0.22 0.09 0.65 -0.02 -0.01 -0.06 17 1 0.14 0.11 0.14 -0.10 0.58 -0.27 0.01 -0.05 0.03 18 1 -0.16 -0.18 -0.05 0.22 -0.15 -0.16 0.00 0.00 0.00 19 1 0.41 0.26 0.02 0.02 -0.01 -0.01 -0.01 0.01 0.01 20 1 -0.10 0.18 0.11 -0.03 -0.02 0.01 -0.24 -0.16 0.06 21 1 0.12 -0.21 0.01 0.02 0.02 0.04 0.20 0.18 0.47 22 1 0.01 -0.13 -0.16 -0.01 0.04 -0.03 -0.20 0.61 -0.45 52 53 54 A A A Frequencies -- 3046.6276 3066.2094 3108.0604 Red. masses -- 1.0987 1.0972 1.0951 Frc consts -- 6.0086 6.0775 6.2331 IR Inten -- 16.2583 14.9918 5.8393 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.03 0.02 -0.08 0.02 0.02 0.00 2 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 3 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 7 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 8 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 9 1 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.01 0.00 -0.00 10 1 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 12 35 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 14 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.02 -0.01 -0.01 15 6 0.03 -0.04 0.08 -0.00 0.00 0.00 -0.05 0.05 0.04 16 1 -0.22 -0.12 -0.64 -0.00 -0.00 -0.01 -0.07 -0.01 -0.16 17 1 -0.11 0.66 -0.28 0.00 -0.01 0.01 0.02 -0.16 0.09 18 1 0.02 -0.02 0.01 0.01 -0.01 -0.01 0.60 -0.39 -0.43 19 1 0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.24 0.15 0.16 20 1 0.00 0.00 -0.00 -0.12 -0.07 0.01 -0.26 -0.17 0.06 21 1 0.00 0.00 0.00 0.30 0.30 0.68 -0.04 -0.04 -0.11 22 1 -0.00 -0.00 0.00 0.14 -0.47 0.32 0.02 -0.05 0.04 55 56 57 A A A Frequencies -- 3126.3207 3135.2686 3169.1281 Red. masses -- 1.0926 1.0895 1.0875 Frc consts -- 6.2918 6.3100 6.4351 IR Inten -- 15.9436 34.2455 7.4890 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.00 7 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.08 0.01 8 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 0.02 -0.00 9 1 0.01 -0.01 0.00 0.00 -0.00 -0.00 0.29 -0.22 0.03 10 1 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.10 0.89 -0.15 11 1 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.19 -0.08 0.02 12 35 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 13 1 -0.00 -0.02 0.00 0.00 0.04 -0.01 0.00 0.02 -0.00 14 6 0.02 -0.02 -0.02 -0.05 0.04 0.04 -0.00 0.00 0.00 15 6 -0.01 0.01 0.01 -0.02 0.02 0.02 -0.00 0.00 0.00 16 1 -0.01 0.00 -0.02 -0.04 -0.01 -0.08 -0.00 -0.00 -0.00 17 1 0.00 -0.03 0.01 0.01 -0.09 0.05 -0.00 -0.00 0.00 18 1 0.15 -0.10 -0.11 0.29 -0.19 -0.21 0.00 -0.00 -0.00 19 1 -0.29 0.18 0.19 0.64 -0.39 -0.41 0.00 -0.00 -0.00 20 1 0.71 0.45 -0.17 0.22 0.14 -0.05 -0.01 -0.00 0.00 21 1 0.08 0.07 0.20 0.02 0.02 0.06 -0.00 0.00 -0.00 22 1 -0.05 0.09 -0.08 -0.02 0.03 -0.03 0.00 -0.01 0.01 58 59 60 A A A Frequencies -- 3191.3825 3201.7042 3203.4157 Red. masses -- 1.0915 1.0904 1.0940 Frc consts -- 6.5496 6.5859 6.6147 IR Inten -- 9.5014 0.6082 2.0357 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 -0.01 -0.08 0.02 0.00 0.03 -0.01 5 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 6 -0.02 -0.01 0.00 -0.02 -0.01 0.00 -0.07 -0.03 0.01 7 6 0.01 0.03 -0.00 0.00 -0.01 0.00 -0.00 -0.03 0.00 8 6 -0.06 0.05 -0.01 0.00 -0.00 0.00 0.01 -0.01 0.00 9 1 0.73 -0.55 0.06 -0.03 0.02 -0.00 -0.12 0.09 -0.01 10 1 -0.04 -0.31 0.05 0.01 0.06 -0.01 0.03 0.26 -0.04 11 1 0.22 0.10 -0.02 0.27 0.11 -0.03 0.82 0.35 -0.09 12 35 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 13 1 -0.00 -0.02 0.00 0.09 0.92 -0.19 -0.03 -0.29 0.06 14 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 15 6 -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 0.00 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 -0.03 0.02 0.02 0.01 -0.01 -0.01 20 1 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 21 1 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 22 1 0.01 -0.02 0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 35 and mass 78.91834 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Molecular mass: 210.00441 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1272.561744 4764.354533 5868.376014 X 0.999147 0.040945 -0.005409 Y -0.040883 0.999102 0.011165 Z 0.005861 -0.010935 0.999923 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06806 0.01818 0.01476 Rotational constants (GHZ): 1.41820 0.37880 0.30754 Zero-point vibrational energy 468530.2 (Joules/Mol) 111.98140 (Kcal/Mol) Warning -- explicit consideration of 16 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 57.25 137.34 150.86 160.83 210.00 (Kelvin) 251.19 327.05 411.86 419.71 468.77 543.82 570.10 656.86 736.21 859.22 879.07 977.14 1016.14 1108.95 1142.22 1249.14 1310.33 1319.60 1335.10 1417.47 1452.49 1460.86 1522.63 1530.80 1547.27 1576.11 1615.09 1646.02 1724.02 1840.67 1862.57 1924.43 1979.59 2028.56 2045.61 2085.17 2131.43 2136.77 2145.22 2155.80 2170.27 2291.92 2339.82 2444.95 4334.91 4350.53 4383.42 4411.59 4471.81 4498.08 4510.95 4559.67 4591.69 4606.54 4609.00 Zero-point correction= 0.178454 (Hartree/Particle) Thermal correction to Energy= 0.189773 Thermal correction to Enthalpy= 0.190717 Thermal correction to Gibbs Free Energy= 0.139682 Sum of electronic and zero-point Energies= -2961.754021 Sum of electronic and thermal Energies= -2961.742702 Sum of electronic and thermal Enthalpies= -2961.741758 Sum of electronic and thermal Free Energies= -2961.792792 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 119.084 41.420 107.411 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.930 Rotational 0.889 2.981 31.942 Vibrational 117.307 35.459 33.539 Vibration 1 0.594 1.981 5.269 Vibration 2 0.603 1.952 3.545 Vibration 3 0.605 1.945 3.362 Vibration 4 0.607 1.940 3.238 Vibration 5 0.617 1.907 2.724 Vibration 6 0.627 1.874 2.386 Vibration 7 0.651 1.799 1.900 Vibration 8 0.684 1.699 1.496 Vibration 9 0.687 1.689 1.464 Vibration 10 0.710 1.624 1.281 Vibration 11 0.748 1.517 1.047 Vibration 12 0.763 1.478 0.977 Vibration 13 0.815 1.346 0.776 Vibration 14 0.867 1.224 0.630 Vibration 15 0.955 1.038 0.455 Vibration 16 0.970 1.009 0.431 Q Log10(Q) Ln(Q) Total Bot 0.563198D-64 -64.249339 -147.939570 Total V=0 0.681714D+18 17.833602 41.063386 Vib (Bot) 0.220505D-78 -78.656581 -181.113472 Vib (Bot) 1 0.519977D+01 0.715984 1.648614 Vib (Bot) 2 0.215187D+01 0.332817 0.766339 Vib (Bot) 3 0.195545D+01 0.291247 0.670621 Vib (Bot) 4 0.183155D+01 0.262819 0.605163 Vib (Bot) 5 0.139085D+01 0.143280 0.329914 Vib (Bot) 6 0.115254D+01 0.061656 0.141969 Vib (Bot) 7 0.867479D+00 -0.061741 -0.142164 Vib (Bot) 8 0.669409D+00 -0.174308 -0.401360 Vib (Bot) 9 0.654943D+00 -0.183797 -0.423207 Vib (Bot) 10 0.574953D+00 -0.240367 -0.553466 Vib (Bot) 11 0.479035D+00 -0.319633 -0.735982 Vib (Bot) 12 0.451050D+00 -0.345775 -0.796176 Vib (Bot) 13 0.373625D+00 -0.427564 -0.984501 Vib (Bot) 14 0.317850D+00 -0.497778 -1.146176 Vib (Bot) 15 0.250759D+00 -0.600743 -1.383262 Vib (Bot) 16 0.241626D+00 -0.616857 -1.420366 Vib (V=0) 0.266907D+04 3.426360 7.889485 Vib (V=0) 1 0.572375D+01 0.757681 1.744625 Vib (V=0) 2 0.270920D+01 0.432841 0.996653 Vib (V=0) 3 0.251836D+01 0.401118 0.923609 Vib (V=0) 4 0.239857D+01 0.379953 0.874874 Vib (V=0) 5 0.197799D+01 0.296224 0.682082 Vib (V=0) 6 0.175632D+01 0.244605 0.563223 Vib (V=0) 7 0.150126D+01 0.176456 0.406304 Vib (V=0) 8 0.133553D+01 0.125653 0.289327 Vib (V=0) 9 0.132398D+01 0.121883 0.280646 Vib (V=0) 10 0.126195D+01 0.101043 0.232660 Vib (V=0) 11 0.119244D+01 0.076437 0.176002 Vib (V=0) 12 0.117338D+01 0.069440 0.159892 Vib (V=0) 13 0.112418D+01 0.050834 0.117051 Vib (V=0) 14 0.109248D+01 0.038412 0.088447 Vib (V=0) 15 0.105936D+01 0.025042 0.057662 Vib (V=0) 16 0.105532D+01 0.023385 0.053846 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.119618D+09 8.077797 18.599814 Rotational 0.213524D+07 6.329446 14.574088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002919 -0.000003080 -0.000004418 2 6 0.000006123 0.000002750 0.000009188 3 6 -0.000004804 -0.000000448 -0.000007536 4 6 0.000000852 0.000001693 0.000006736 5 6 0.000001159 -0.000000618 -0.000001698 6 6 -0.000000652 0.000002044 0.000000285 7 6 -0.000000846 0.000000128 -0.000001080 8 6 0.000003356 -0.000001746 0.000002400 9 1 -0.000001041 0.000000033 -0.000000480 10 1 0.000000250 0.000000726 -0.000000183 11 1 0.000000113 0.000000427 -0.000000171 12 35 -0.000000000 0.000000466 0.000000028 13 1 -0.000001421 -0.000000441 -0.000002320 14 6 -0.000006191 -0.000000866 -0.000010622 15 6 0.000003782 -0.000000010 -0.000003099 16 1 0.000001590 0.000001271 0.000002270 17 1 0.000000963 -0.000001818 0.000000642 18 1 -0.000001014 -0.000002043 0.000005091 19 1 0.000000116 -0.000000433 0.000002649 20 1 -0.000000444 0.000001329 0.000001632 21 1 0.000000021 -0.000000066 -0.000000650 22 1 0.000001008 0.000000702 0.000001335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010622 RMS 0.000002948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007969 RMS 0.000001776 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00087 0.00119 0.00382 0.01565 0.01566 Eigenvalues --- 0.01679 0.01764 0.02093 0.02231 0.02318 Eigenvalues --- 0.02481 0.02569 0.02643 0.02846 0.02927 Eigenvalues --- 0.05541 0.05646 0.05830 0.05904 0.11039 Eigenvalues --- 0.11513 0.11775 0.11825 0.11929 0.12237 Eigenvalues --- 0.12599 0.13702 0.14237 0.14258 0.14513 Eigenvalues --- 0.15853 0.17519 0.17776 0.18839 0.19407 Eigenvalues --- 0.19857 0.23016 0.24861 0.25685 0.29394 Eigenvalues --- 0.30868 0.32363 0.32457 0.32720 0.32916 Eigenvalues --- 0.33481 0.34119 0.34501 0.35141 0.35516 Eigenvalues --- 0.36097 0.36247 0.36428 0.37733 0.41100 Eigenvalues --- 0.42396 0.45309 0.45893 0.50236 0.60447 Angle between quadratic step and forces= 78.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85374 0.00000 0.00000 0.00001 0.00001 2.85376 R2 2.05603 -0.00000 0.00000 0.00000 0.00000 2.05603 R3 2.06560 0.00000 0.00000 0.00000 0.00000 2.06560 R4 2.06804 -0.00000 0.00000 -0.00000 -0.00000 2.06804 R5 2.81446 -0.00000 0.00000 -0.00002 -0.00002 2.81444 R6 2.53341 -0.00000 0.00000 -0.00000 -0.00000 2.53341 R7 2.64980 0.00000 0.00000 0.00001 0.00001 2.64981 R8 2.64716 0.00000 0.00000 0.00000 0.00000 2.64716 R9 2.61704 -0.00000 0.00000 -0.00000 -0.00000 2.61704 R10 2.04274 -0.00000 0.00000 -0.00000 -0.00000 2.04274 R11 2.62140 -0.00000 0.00000 -0.00000 -0.00000 2.62140 R12 3.63235 0.00000 0.00000 0.00000 0.00000 3.63236 R13 2.62770 0.00000 0.00000 0.00000 0.00000 2.62770 R14 2.04331 0.00000 0.00000 0.00000 0.00000 2.04331 R15 2.62520 -0.00000 0.00000 -0.00000 -0.00000 2.62520 R16 2.04774 0.00000 0.00000 0.00000 0.00000 2.04774 R17 2.04494 0.00000 0.00000 0.00000 0.00000 2.04495 R18 2.83091 -0.00001 0.00000 -0.00002 -0.00002 2.83088 R19 2.05361 0.00000 0.00000 0.00001 0.00001 2.05362 R20 2.06981 -0.00000 0.00000 -0.00001 -0.00001 2.06980 R21 2.06936 -0.00000 0.00000 0.00000 0.00000 2.06936 R22 2.05787 -0.00000 0.00000 -0.00001 -0.00001 2.05786 A1 1.95779 -0.00000 0.00000 -0.00002 -0.00002 1.95777 A2 1.93363 0.00000 0.00000 -0.00000 -0.00000 1.93363 A3 1.94517 -0.00000 0.00000 0.00000 0.00000 1.94517 A4 1.88627 -0.00000 0.00000 -0.00001 -0.00001 1.88626 A5 1.87081 0.00000 0.00000 0.00003 0.00003 1.87084 A6 1.86622 -0.00000 0.00000 -0.00001 -0.00001 1.86621 A7 2.02927 0.00000 0.00000 0.00002 0.00002 2.02930 A8 2.16066 -0.00000 0.00000 -0.00002 -0.00002 2.16064 A9 2.09311 -0.00000 0.00000 -0.00000 -0.00000 2.09311 A10 2.10908 -0.00000 0.00000 -0.00001 -0.00001 2.10907 A11 2.11608 0.00000 0.00000 0.00001 0.00001 2.11609 A12 2.05799 -0.00000 0.00000 0.00000 0.00000 2.05799 A13 2.09894 -0.00000 0.00000 -0.00000 -0.00000 2.09894 A14 2.09291 -0.00000 0.00000 -0.00002 -0.00002 2.09289 A15 2.09106 0.00000 0.00000 0.00003 0.00003 2.09109 A16 2.12666 0.00000 0.00000 0.00000 0.00000 2.12666 A17 2.07683 -0.00000 0.00000 -0.00000 -0.00000 2.07683 A18 2.07962 0.00000 0.00000 0.00000 0.00000 2.07962 A19 2.06143 0.00000 0.00000 0.00000 0.00000 2.06144 A20 2.10861 -0.00000 0.00000 -0.00000 -0.00000 2.10861 A21 2.11310 -0.00000 0.00000 -0.00000 -0.00000 2.11310 A22 2.10898 0.00000 0.00000 -0.00000 -0.00000 2.10898 A23 2.08311 -0.00000 0.00000 -0.00000 -0.00000 2.08311 A24 2.09109 0.00000 0.00000 0.00000 0.00000 2.09109 A25 2.11204 0.00000 0.00000 -0.00000 -0.00000 2.11204 A26 2.09323 -0.00000 0.00000 -0.00001 -0.00001 2.09322 A27 2.07776 0.00000 0.00000 0.00001 0.00001 2.07777 A28 2.24339 0.00001 0.00000 0.00004 0.00004 2.24344 A29 2.04641 -0.00000 0.00000 -0.00002 -0.00002 2.04639 A30 1.99315 -0.00000 0.00000 -0.00003 -0.00003 1.99313 A31 1.92933 -0.00000 0.00000 -0.00003 -0.00003 1.92931 A32 1.92756 -0.00000 0.00000 -0.00001 -0.00001 1.92755 A33 1.98296 0.00000 0.00000 0.00003 0.00003 1.98299 A34 1.85603 0.00000 0.00000 -0.00002 -0.00002 1.85601 A35 1.87973 0.00000 0.00000 0.00001 0.00001 1.87974 A36 1.88300 -0.00000 0.00000 0.00001 0.00001 1.88301 D1 -2.95521 0.00000 0.00000 0.00012 0.00012 -2.95510 D2 0.20445 0.00000 0.00000 0.00016 0.00016 0.20461 D3 -0.84564 -0.00000 0.00000 0.00009 0.00009 -0.84554 D4 2.31402 0.00000 0.00000 0.00014 0.00014 2.31416 D5 1.23010 -0.00000 0.00000 0.00008 0.00008 1.23019 D6 -1.89342 -0.00000 0.00000 0.00013 0.00013 -1.89329 D7 2.50632 0.00000 0.00000 -0.00003 -0.00003 2.50629 D8 -0.62629 -0.00000 0.00000 -0.00006 -0.00006 -0.62636 D9 -0.65259 -0.00000 0.00000 -0.00008 -0.00008 -0.65267 D10 2.49798 -0.00000 0.00000 -0.00011 -0.00011 2.49787 D11 -0.02283 0.00000 0.00000 -0.00001 -0.00001 -0.02284 D12 3.09396 0.00000 0.00000 0.00001 0.00001 3.09397 D13 3.13746 0.00000 0.00000 0.00004 0.00004 3.13749 D14 -0.02894 0.00000 0.00000 0.00006 0.00006 -0.02888 D15 3.12414 -0.00000 0.00000 -0.00002 -0.00002 3.12412 D16 -0.04250 -0.00000 0.00000 -0.00001 -0.00001 -0.04251 D17 -0.02614 0.00000 0.00000 0.00001 0.00001 -0.02613 D18 3.09041 0.00000 0.00000 0.00002 0.00002 3.09042 D19 -3.12315 0.00000 0.00000 0.00001 0.00001 -3.12314 D20 -0.00036 0.00000 0.00000 0.00002 0.00002 -0.00035 D21 0.02717 -0.00000 0.00000 -0.00002 -0.00002 0.02715 D22 -3.13323 -0.00000 0.00000 -0.00001 -0.00001 -3.13325 D23 0.01063 0.00000 0.00000 0.00000 0.00000 0.01063 D24 3.13831 0.00000 0.00000 0.00001 0.00001 3.13832 D25 -3.10595 0.00000 0.00000 0.00000 0.00000 -3.10594 D26 0.02173 0.00000 0.00000 0.00001 0.00001 0.02174 D27 0.00473 -0.00000 0.00000 -0.00001 -0.00001 0.00472 D28 3.13638 0.00000 0.00000 0.00000 0.00000 3.13638 D29 -3.12293 -0.00000 0.00000 -0.00002 -0.00002 -3.12295 D30 0.00872 0.00000 0.00000 -0.00000 -0.00000 0.00872 D31 -0.00385 0.00000 0.00000 0.00001 0.00001 -0.00385 D32 3.13915 0.00000 0.00000 0.00001 0.00001 3.13915 D33 -3.13547 -0.00000 0.00000 -0.00001 -0.00001 -3.13548 D34 0.00753 -0.00000 0.00000 -0.00001 -0.00001 0.00752 D35 -0.01245 0.00000 0.00000 0.00001 0.00001 -0.01243 D36 -3.13539 0.00000 0.00000 0.00000 0.00000 -3.13539 D37 3.12773 0.00000 0.00000 0.00001 0.00001 3.12774 D38 0.00478 0.00000 0.00000 0.00000 0.00000 0.00479 D39 2.05126 0.00000 0.00000 0.00029 0.00029 2.05155 D40 -2.18274 -0.00000 0.00000 0.00024 0.00024 -2.18250 D41 -0.06427 0.00000 0.00000 0.00027 0.00027 -0.06400 D42 -1.06615 0.00000 0.00000 0.00027 0.00027 -1.06588 D43 0.98303 -0.00000 0.00000 0.00022 0.00022 0.98325 D44 3.10150 0.00000 0.00000 0.00025 0.00025 3.10175 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-1.306789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5101 -DE/DX = 0.0 ! ! R2 R(1,20) 1.088 -DE/DX = 0.0 ! ! R3 R(1,21) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,22) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4893 -DE/DX = 0.0 ! ! R6 R(2,14) 1.3406 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4022 -DE/DX = 0.0 ! ! R8 R(3,8) 1.4008 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3849 -DE/DX = 0.0 ! ! R10 R(4,13) 1.081 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3872 -DE/DX = 0.0 ! ! R12 R(5,12) 1.9222 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3905 -DE/DX = 0.0 ! ! R14 R(6,11) 1.0813 -DE/DX = 0.0 ! ! R15 R(7,8) 1.3892 -DE/DX = 0.0 ! ! R16 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R17 R(8,9) 1.0821 -DE/DX = 0.0 ! ! R18 R(14,15) 1.4981 -DE/DX = 0.0 ! ! R19 R(14,19) 1.0867 -DE/DX = 0.0 ! ! R20 R(15,16) 1.0953 -DE/DX = 0.0 ! ! R21 R(15,17) 1.0951 -DE/DX = 0.0 ! ! R22 R(15,18) 1.089 -DE/DX = 0.0 ! ! A1 A(2,1,20) 112.173 -DE/DX = 0.0 ! ! A2 A(2,1,21) 110.7888 -DE/DX = 0.0 ! ! A3 A(2,1,22) 111.4502 -DE/DX = 0.0 ! ! A4 A(20,1,21) 108.075 -DE/DX = 0.0 ! ! A5 A(20,1,22) 107.1893 -DE/DX = 0.0 ! ! A6 A(21,1,22) 106.9264 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2689 -DE/DX = 0.0 ! ! A8 A(1,2,14) 123.7967 -DE/DX = 0.0 ! ! A9 A(3,2,14) 119.9264 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.8413 -DE/DX = 0.0 ! ! A11 A(2,3,8) 121.2427 -DE/DX = 0.0 ! ! A12 A(4,3,8) 117.9141 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.2606 -DE/DX = 0.0 ! ! A14 A(3,4,13) 119.9151 -DE/DX = 0.0 ! ! A15 A(5,4,13) 119.8088 -DE/DX = 0.0 ! ! A16 A(4,5,6) 121.8484 -DE/DX = 0.0 ! ! A17 A(4,5,12) 118.9936 -DE/DX = 0.0 ! ! A18 A(6,5,12) 119.1533 -DE/DX = 0.0 ! ! A19 A(5,6,7) 118.1113 -DE/DX = 0.0 ! ! A20 A(5,6,11) 120.8144 -DE/DX = 0.0 ! ! A21 A(7,6,11) 121.0717 -DE/DX = 0.0 ! ! A22 A(6,7,8) 120.8357 -DE/DX = 0.0 ! ! A23 A(6,7,10) 119.3535 -DE/DX = 0.0 ! ! A24 A(8,7,10) 119.8108 -DE/DX = 0.0 ! ! A25 A(3,8,7) 121.0113 -DE/DX = 0.0 ! ! A26 A(3,8,9) 119.9332 -DE/DX = 0.0 ! ! A27 A(7,8,9) 119.0469 -DE/DX = 0.0 ! ! A28 A(2,14,15) 128.537 -DE/DX = 0.0 ! ! A29 A(2,14,19) 117.2504 -DE/DX = 0.0 ! ! A30 A(15,14,19) 114.1992 -DE/DX = 0.0 ! ! A31 A(14,15,16) 110.5427 -DE/DX = 0.0 ! ! A32 A(14,15,17) 110.4408 -DE/DX = 0.0 ! ! A33 A(14,15,18) 113.615 -DE/DX = 0.0 ! ! A34 A(16,15,17) 106.3425 -DE/DX = 0.0 ! ! A35 A(16,15,18) 107.7004 -DE/DX = 0.0 ! ! A36 A(17,15,18) 107.8879 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) -169.3213 -DE/DX = 0.0 ! ! D2 D(20,1,2,14) 11.7139 -DE/DX = 0.0 ! ! D3 D(21,1,2,3) -48.4513 -DE/DX = 0.0 ! ! D4 D(21,1,2,14) 132.5838 -DE/DX = 0.0 ! ! D5 D(22,1,2,3) 70.4797 -DE/DX = 0.0 ! ! D6 D(22,1,2,14) -108.4852 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 143.6017 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) -35.8839 -DE/DX = 0.0 ! ! D9 D(14,2,3,4) -37.3908 -DE/DX = 0.0 ! ! D10 D(14,2,3,8) 143.1236 -DE/DX = 0.0 ! ! D11 D(1,2,14,15) -1.308 -DE/DX = 0.0 ! ! D12 D(1,2,14,19) 177.2708 -DE/DX = 0.0 ! ! D13 D(3,2,14,15) 179.763 -DE/DX = 0.0 ! ! D14 D(3,2,14,19) -1.6582 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 178.9998 -DE/DX = 0.0 ! ! D16 D(2,3,4,13) -2.435 -DE/DX = 0.0 ! ! D17 D(8,3,4,5) -1.4979 -DE/DX = 0.0 ! ! D18 D(8,3,4,13) 177.0673 -DE/DX = 0.0 ! ! D19 D(2,3,8,7) -178.9431 -DE/DX = 0.0 ! ! D20 D(2,3,8,9) -0.0209 -DE/DX = 0.0 ! ! D21 D(4,3,8,7) 1.5567 -DE/DX = 0.0 ! ! D22 D(4,3,8,9) -179.5211 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.6091 -DE/DX = 0.0 ! ! D24 D(3,4,5,12) 179.8119 -DE/DX = 0.0 ! ! D25 D(13,4,5,6) -177.9576 -DE/DX = 0.0 ! ! D26 D(13,4,5,12) 1.2452 -DE/DX = 0.0 ! ! D27 D(4,5,6,7) 0.2709 -DE/DX = 0.0 ! ! D28 D(4,5,6,11) 179.7011 -DE/DX = 0.0 ! ! D29 D(12,5,6,7) -178.9307 -DE/DX = 0.0 ! ! D30 D(12,5,6,11) 0.4995 -DE/DX = 0.0 ! ! D31 D(5,6,7,8) -0.2208 -DE/DX = 0.0 ! ! D32 D(5,6,7,10) 179.86 -DE/DX = 0.0 ! ! D33 D(11,6,7,8) -179.6495 -DE/DX = 0.0 ! ! D34 D(11,6,7,10) 0.4313 -DE/DX = 0.0 ! ! D35 D(6,7,8,3) -0.7131 -DE/DX = 0.0 ! ! D36 D(6,7,8,9) -179.6447 -DE/DX = 0.0 ! ! D37 D(10,7,8,3) 179.2058 -DE/DX = 0.0 ! ! D38 D(10,7,8,9) 0.2741 -DE/DX = 0.0 ! ! D39 D(2,14,15,16) 117.5288 -DE/DX = 0.0 ! ! D40 D(2,14,15,17) -125.0619 -DE/DX = 0.0 ! ! D41 D(2,14,15,18) -3.6824 -DE/DX = 0.0 ! ! D42 D(19,14,15,16) -61.086 -DE/DX = 0.0 ! ! D43 D(19,14,15,17) 56.3233 -DE/DX = 0.0 ! ! D44 D(19,14,15,18) 177.7027 -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 0.958672D+00 0.243670D+01 0.812796D+01 x -0.355877D+00 -0.904550D+00 -0.301725D+01 y -0.249848D+00 -0.635051D+00 -0.211830D+01 z -0.854388D+00 -0.217164D+01 -0.724380D+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 0.146231D+03 0.216692D+02 0.241102D+02 aniso 0.879778D+02 0.130370D+02 0.145056D+02 xx 0.178762D+03 0.264898D+02 0.294739D+02 yx -0.558626D+00 -0.827798D-01 -0.921049D-01 yy 0.958700D+02 0.142065D+02 0.158068D+02 zx 0.176759D+02 0.261929D+01 0.291436D+01 zy 0.176378D+02 0.261366D+01 0.290808D+01 zz 0.164060D+03 0.243112D+02 0.270498D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.02319685 -0.67875912 -0.18367728 6 -1.02026175 0.63163878 -2.49406683 6 0.81728494 1.17140630 -4.55640990 6 0.09459663 0.99716100 -7.09979300 6 1.81093278 1.54200295 -8.99880226 6 4.27993998 2.24727757 -8.47121058 6 5.01577973 2.38918364 -5.95264203 6 3.32037571 1.84765849 -4.02286556 1 3.94834008 1.98607543 -2.08165594 1 6.93699225 2.93213726 -5.49726049 1 5.59648019 2.65690685 -9.97920841 35 0.74974731 1.27077885 -12.46208288 1 -1.79615321 0.39315973 -7.58254089 6 -3.44031842 1.33937451 -2.74028981 6 -5.57760489 0.97792331 -0.91946693 1 -6.31371485 2.80751380 -0.29110861 1 -7.15316193 0.00115139 -1.83914264 1 -5.05945747 -0.09719204 0.75698336 1 -3.95591318 2.34589790 -4.45446470 1 -1.46428189 -1.32457202 1.08027758 1 1.16291001 -2.31547392 -0.72117356 1 1.25066427 0.57719956 0.90842502 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.958672D+00 0.243670D+01 0.812796D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.958672D+00 0.243670D+01 0.812796D+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 0.146231D+03 0.216692D+02 0.241102D+02 aniso 0.879778D+02 0.130370D+02 0.145056D+02 xx 0.165075D+03 0.244616D+02 0.272172D+02 yx 0.784759D+01 0.116289D+01 0.129389D+01 yy 0.923816D+02 0.136895D+02 0.152317D+02 zx -0.155037D+02 -0.229741D+01 -0.255622D+01 zy -0.616434D+01 -0.913462D+00 -0.101636D+01 zz 0.181235D+03 0.268563D+02 0.298817D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C10H11Br1\ANZOVINO\24-S ep-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C10H11Br Wittig prod E isomer conf 2\\0,1\C,0.02908818 09,0.3709875952,-0.0115423148\C,0.0064754561,0.0493406063,1.4637683926 \C,1.3277502086,0.008648514,2.1498697822\C,1.4680928444,0.4678745861,3 .4672983749\C,2.6979513882,0.4053489098,4.1008798387\C,3.8247442448,-0 .0940617983,3.4643139792\C,3.6948531081,-0.5337230495,2.151544767\C,2. 4693101133,-0.4776993744,1.4997985808\H,2.3998156305,-0.8330345982,0.4 800295928\H,4.5626785308,-0.9255342928,1.6342570703\H,4.7779845736,-0. 1307089382,3.9733776563\Br,2.8503010244,1.0500806376,5.9052645031\H,0. 6189362578,0.8937801909,3.9830889912\C,-1.1133227702,-0.2122567829,2.1 52894619\C,-2.5293839747,-0.2211136422,1.664170796\H,-2.9644406131,-1. 2212519623,1.7647561091\H,-3.14816173,0.4466950621,2.2726956179\H,-2.6 335980901,0.0821481234,0.6234756456\H,-1.0023024476,-0.4753912098,3.20 14199841\H,-0.9664714249,0.5664132791,-0.4045056945\H,0.6495323436,1.2 492692802,-0.207663291\H,0.4507727537,-0.4536114346,-0.5945031969\\Ver sion=ES64L-G16RevC.01\State=1-A\HF=-2961.9324745\RMSD=5.833e-09\RMSF=2 .948e-06\ZeroPoint=0.1784537\Thermal=0.1897727\ETot=-2961.7427018\HTot =-2961.7417576\GTot=-2961.7927922\Dipole=-0.3558773,-0.2498482,-0.8543 878\DipoleDeriv=-0.0390883,-0.0208488,-0.0581497,0.0521827,0.1466091,0 .0158836,0.0208771,0.035038,-0.0365157,-0.0421301,0.0221705,0.0332229, -0.1088717,-0.1215756,-0.1047476,0.0283345,-0.0967039,0.2565979,0.4198 51,-0.0092099,0.1107698,0.0965645,0.019998,0.0983152,0.1786057,0.06427 73,0.0204637,-0.1769012,-0.0382264,-0.080312,-0.0925441,-0.092197,-0.1 129978,-0.2411901,-0.0695463,-0.3804678,0.0811416,0.0135258,0.1044142, 0.0735645,0.0887685,0.4113246,0.2085875,0.3906916,1.0746738,-0.1163989 ,-0.0199148,-0.0247361,-0.0011587,-0.1366073,-0.0929508,-0.0088225,-0. 1012665,-0.3574676,0.1277924,-0.0342996,0.0621681,-0.089977,-0.0822795 ,0.0498351,-0.0249324,0.0792726,0.0809518,-0.247513,-0.0195338,-0.0667 76,0.0140015,-0.1118922,0.0527727,-0.0074869,0.0219598,-0.02552,0.0928 824,-0.0030693,-0.0154912,-0.0113358,0.0990603,-0.0693151,-0.0124025,- 0.0634242,-0.0618895,-0.0460615,0.0545686,0.0461403,0.062452,0.0967414 ,-0.0490443,0.0534585,-0.0561963,0.0121954,0.0041176,0.0115905,-0.0506 415,0.0050367,0.1251285,-0.0132772,-0.063551,-0.0113176,0.0584885,-0.0 862672,-0.0136736,-0.0497948,-0.0388943,-0.1278097,-0.194736,-0.117672 4,-0.1797212,-0.5938465,0.0284319,0.0420942,0.0417979,0.0408734,0.0924 479,-0.0147206,0.0431882,-0.0242003,0.0731488,0.2613379,0.0433969,-0.0 010762,-0.0095456,-0.1810715,-0.0552432,0.0090198,-0.0475925,-0.087171 3,-0.1008064,-0.0180185,-0.0371401,0.0020304,0.1322939,0.0332135,0.057 9035,0.0211987,0.0938526,-0.0565656,-0.0525812,-0.0058968,-0.11484,-0. 0900822,0.0122748,-0.0579657,0.0202903,0.0706154,-0.1085365,0.0348479, 0.0203209,0.117855,0.0108335,-0.0646416,0.0219408,-0.0813904,0.0067189 ,0.0215601,-0.0076459,0.0089583,0.0237665,0.0513979,0.0537014,-0.07979 61,0.0467691,-0.1138914,0.018494,0.0052646,-0.032907,-0.0051291,0.1027 441,0.0480867,-0.0463114,0.0553858,-0.1006044,-0.1000621,0.0409325,-0. 1218322,0.0241514,0.0687855,0.0229695,-0.0707033,0.007916,0.0076626,0. 0106962,-0.0933508,0.045499,-0.095792,-0.0486386,0.0458035,0.028674,0. 0025561,0.025036,0.0540257,0.0619812,0.0714621,0.0556097,-0.0426549,-0 .0725064,0.0802448,-0.0139962,-0.0230312\Polar=178.7621796,-0.5586258, 95.8699948,17.6758656,17.6378213,164.0599988\Quadrupole=3.8343435,-3.8 290064,-0.005337,-1.2804397,-0.3462243,0.8105781\PG=C01 [X(C10H11Br1)] \NImag=0\\0.58170414,0.00080008,0.52564370,0.01623416,0.00935984,0.469 26185,-0.08888891,0.00409378,0.00162251,0.68585189,0.00133264,-0.07741 675,0.02420086,0.06446674,0.19556085,-0.00191513,0.02729621,-0.1869730 1,-0.11886552,-0.08529919,0.57807369,0.00078996,-0.00138265,-0.0087752 5,-0.16923967,0.00699002,-0.04757858,0.60491368,0.00404938,0.00149112, 0.00471016,0.00471397,-0.06633454,-0.00156841,-0.08391671,0.22918723,- 0.02983832,0.00241407,-0.01841533,-0.03954665,-0.00046429,-0.12477297, 0.01421247,0.13352263,0.59129380,-0.00439370,0.00014032,-0.00008332,-0 .00515758,-0.01017838,-0.02977858,-0.12190989,0.01668550,0.01371608,0. 69008134,0.00099144,0.00041742,0.00140528,-0.00234506,0.00458999,-0.00 000965,-0.00331495,-0.09466274,-0.08070971,-0.13562508,0.23342743,-0.0 0078031,-0.00027515,0.00152080,-0.01975033,-0.00655040,-0.01601874,-0. 03981933,-0.06416874,-0.26510091,0.00857448,0.17368471,0.58520732,-0.0 0023994,-0.00063472,-0.00056041,0.00521223,0.00262556,0.00050734,0.020 93022,-0.03123088,-0.07905472,-0.28683026,0.03168999,-0.05539322,0.615 07789,-0.00084287,0.00000672,-0.00048190,0.00264888,0.00508631,-0.0038 1252,-0.01491177,0.01192155,0.00711436,0.01265254,-0.07115540,-0.01593 532,-0.10936237,0.18261975,-0.00015426,-0.00002455,-0.00024729,0.00028 682,-0.00253101,-0.00276237,-0.02657129,-0.00606850,-0.02531177,-0.111 63393,-0.00244810,-0.13985430,0.02540228,0.10828352,0.42493585,-0.0002 4489,0.00008536,0.00021506,-0.00241099,-0.00115110,0.00038922,-0.00920 199,0.01082969,0.02510297,-0.05273761,0.00975073,-0.01676125,-0.258822 22,0.08201848,0.09804181,0.70204910,-0.00015993,0.00001783,-0.00003526 ,0.00034115,-0.00066159,0.00003595,0.01018181,-0.01437055,-0.02043285, 0.02404810,0.01036576,0.02070136,0.06037674,-0.09587323,-0.05081508,-0 .10401566,0.20870734,-0.00067102,0.00003361,0.00018585,-0.00078713,0.0 0061304,-0.00076677,0.02543982,-0.01960941,-0.04370001,0.02461317,0.01 004407,0.05360694,0.04113731,-0.03775478,-0.13851046,0.08437766,0.1537 9721,0.60821594,0.00073165,-0.00032979,0.00007762,0.00180893,0.0021458 0,0.00384779,-0.05626007,0.02356400,0.02435483,-0.02228818,-0.00558189 ,-0.02772053,0.04008411,-0.00022975,0.02018045,-0.12758575,0.01852538, 0.00835179,0.68010625,-0.00012444,-0.00041089,-0.00046960,0.00257592,0 .00439709,-0.00320837,0.00762546,0.00980611,0.01271628,-0.00686940,-0. 00522824,-0.00711796,0.01941216,-0.00278554,-0.01796137,-0.00476403,-0 .09194548,-0.08640479,-0.12628657,0.22568410,0.00000541,-0.00035979,-0 .00074669,0.00458823,-0.00398608,-0.00115406,-0.01702715,0.02206388,0. 05683877,-0.03040680,-0.00584320,-0.04261391,0.07408148,-0.03109140,-0 .02851601,-0.05520015,-0.07163924,-0.29781582,0.00868565,0.17093773,0. 61602294,-0.00164308,-0.00026731,0.00094444,-0.03663681,0.01045996,0.0 0960315,-0.23136606,0.05043483,0.03758729,0.03882658,0.01432182,0.0608 6428,-0.06695812,0.01567808,0.00165097,0.02329491,-0.03002501,-0.07285 405,-0.28268839,0.03206558,-0.05845623,0.62918479,0.00094730,0.0003271 9,0.00002920,0.00121529,0.00339799,0.00195354,0.07122373,-0.09630260,- 0.03907541,0.00146078,-0.00190018,-0.02824452,0.01474858,-0.00838092,0 .00162923,-0.01450431,0.01352668,0.00490131,0.01050261,-0.07372148,-0. 02363457,-0.09474806,0.21919052,-0.00112846,0.00041652,0.00006508,-0.0 0756762,0.00590416,0.01550982,0.08699678,-0.05199680,-0.16424474,0.024 85957,-0.01772185,-0.02362087,-0.00137248,0.00215933,-0.00041258,-0.02 889299,-0.00496239,-0.02521602,-0.11822229,-0.00968966,-0.16601537,0.0 5580784,0.17884636,0.66712689,-0.00085348,0.00078942,0.00009021,0.0008 8591,-0.00090364,0.00081776,0.00673195,0.00801554,0.02402789,-0.003702 07,0.00288220,0.00171893,-0.00157915,0.00025876,0.00010205,-0.00409124 ,0.00168940,-0.00262512,0.00197142,-0.00998998,-0.02775436,-0.05955043 ,-0.00119485,-0.01762213,0.06023486,0.00003813,0.00014916,-0.00009756, -0.00093763,-0.00270533,0.00068877,-0.00158924,-0.00012409,-0.01053837 ,0.00318465,0.00457700,-0.00241684,0.00018714,-0.00059031,0.00046764,0 .00161987,0.00613070,-0.00148660,0.00051135,0.00349101,0.00184334,-0.0 0086252,-0.06913373,-0.09292175,-0.00053058,0.06177662,-0.00113117,0.0 0003854,-0.00032893,-0.00085730,0.00140643,-0.00108605,-0.00203201,-0. 00460978,-0.01046706,0.00239843,-0.00232682,0.00099120,0.00020745,0.00 046146,0.00076428,-0.00329225,-0.00121816,0.00134672,0.00074060,-0.005 20959,-0.01042874,-0.01735700,-0.09297876,-0.30220125,0.02203533,0.102 48272,0.32169720,-0.00002861,-0.00001405,0.00006569,-0.00041075,0.0003 9859,0.00120078,-0.00296178,0.00089085,-0.00424239,0.00003162,-0.00047 056,-0.00078173,0.00189306,0.00080103,-0.00115388,0.00577199,-0.001562 16,-0.00288954,-0.23450619,0.08412944,0.10327845,-0.01770082,0.0105601 8,0.01519205,0.00081348,-0.00107966,0.00014032,0.24706814,0.00010023,0 .00002510,0.00007016,-0.00007005,0.00004561,-0.00021111,0.00109413,0.0 0613048,-0.00162207,-0.00049789,-0.00058140,0.00031855,0.00082102,0.00 549756,-0.00330957,0.00843937,-0.00000429,-0.00399160,0.08412906,-0.07 585810,-0.05457024,0.00017714,0.00294639,-0.00104172,-0.00085876,-0.00 328820,0.00153714,-0.09254787,0.06916160,0.00001238,-0.00000240,0.0000 1930,-0.00037332,0.00023412,0.00058194,-0.00356197,-0.00157099,0.00009 188,-0.00074460,0.00016832,-0.00088449,-0.00162480,-0.00316640,-0.0029 0643,0.02529001,-0.01097568,-0.01056710,0.10352253,-0.05453919,-0.1197 6494,-0.01279841,0.00587597,0.01105509,0.00075547,0.00139891,0.0003686 9,-0.11090001,0.06135753,0.12286711,-0.00001720,0.00000467,-0.00000428 ,-0.00006542,-0.00016366,-0.00003083,0.00026071,-0.00007288,0.00076537 ,-0.00180722,0.00293857,0.00316265,-0.01832867,-0.00027679,-0.01377326 ,-0.27731339,0.01379296,-0.11757960,0.00243300,0.00037999,0.00057738,0 .00190857,0.00104561,-0.00024820,-0.00000060,0.00010515,0.00013428,0.0 0048128,-0.00101550,0.00003682,0.29230627,-0.00006965,0.00007723,0.000 03820,-0.00049559,-0.00063412,0.00008370,0.00026992,-0.00112309,-0.000 09808,0.00259274,0.00381969,-0.00284864,0.01024005,0.00202888,0.005396 82,0.01267930,-0.03870380,-0.00274566,-0.00936549,0.00391272,-0.004105 21,0.00102451,0.00534434,-0.00380380,-0.00036185,0.00020001,-0.0002651 0,-0.00082904,-0.00322276,0.00162926,-0.01599431,0.02966070,-0.0000098 1,-0.00006598,-0.00006565,0.00015864,0.00031186,0.00001040,0.00061576, -0.00008765,-0.00088040,0.00247627,-0.00283733,-0.00047170,0.01458985, -0.00100121,0.00879397,-0.12013055,-0.00191652,-0.11697890,-0.02703729 ,0.00185406,-0.00892389,0.00048341,-0.00400221,-0.00383065,-0.00123337 ,0.00005104,-0.00053071,0.00069608,0.00147719,0.00055279,0.12785428,0. 00544456,0.12091871,-0.00025838,0.00001365,-0.00000979,0.00035569,-0.0 0019034,-0.00063965,-0.00281015,0.00183980,0.00092577,-0.00000807,-0.0 0784067,-0.02302773,-0.03024044,0.00027176,-0.00736182,0.00381905,0.00 638827,0.01735882,-0.00234764,0.00122390,-0.00098071,0.00133032,-0.000 55745,-0.00006271,0.00018432,-0.00019478,0.00002035,0.00005467,0.00019 628,0.00055770,0.00086818,-0.00036356,0.00096963,0.02826155,-0.0002151 3,-0.00003304,-0.00004479,0.00032292,-0.00001431,-0.00015618,0.0001455 0,0.00425668,-0.00028401,-0.00040823,0.00088118,-0.00729945,0.00075055 ,-0.03047764,-0.03131026,-0.00180421,-0.00229241,-0.01630792,0.0032185 9,0.00324164,-0.00031785,-0.00041436,-0.00084764,-0.00038100,-0.000186 81,-0.00060065,0.00017626,-0.00013775,-0.00004822,-0.00063583,-0.00079 528,-0.00171859,0.00082736,0.00023676,0.02946003,-0.00062292,-0.000002 54,0.00002051,0.00118983,-0.00049619,-0.00083130,-0.00423940,0.0007713 9,0.00364523,-0.00295528,-0.01214134,-0.02992285,-0.00708430,-0.030987 86,-0.10572559,-0.00382862,-0.01174533,-0.02990757,0.00493461,-0.00168 581,0.00320363,-0.00030647,-0.00021225,-0.00192042,0.00003757,0.000135 95,-0.00015953,-0.00039994,-0.00033884,-0.00122133,-0.00016572,0.00115 849,0.00061515,0.01303247,0.05452522,0.16203551,0.00026507,0.00002352, 0.00023300,-0.00096629,-0.00122057,-0.00021456,0.00558576,-0.00070187, -0.00078627,-0.22854576,0.09278085,0.10337583,-0.01898588,0.01071066,0 .01460603,-0.00282556,0.00047816,-0.00422526,0.00026177,-0.00049119,-0 .00052641,0.00118684,0.00060045,-0.00145814,0.00016268,-0.00019132,-0. 00025039,-0.00007186,-0.00011907,0.00009928,-0.00073472,0.00065721,0.0 0062164,0.00076303,-0.00056029,0.00065619,0.24512817,0.00009838,0.0001 9511,0.00027101,-0.00219709,-0.00297740,0.00161943,0.01001285,0.000640 43,-0.00324359,0.09390071,-0.08455893,-0.06022539,-0.00037216,0.002454 50,-0.00168628,0.00090807,0.00483009,-0.00159466,-0.00029471,-0.000668 59,0.00049474,-0.00016624,0.00474813,-0.00326513,0.00044719,0.00005409 ,-0.00023186,-0.00011678,-0.00064605,0.00023954,0.00004090,0.00034912, -0.00010778,-0.00102810,-0.00175558,0.00094228,-0.10048644,0.07766178, -0.00024505,0.00010751,-0.00012062,0.00275071,0.00157153,0.00052631,0. 02281492,-0.01139969,-0.01015137,0.10523174,-0.05945837,-0.11784459,-0 .01307002,0.00553912,0.00859439,-0.00363188,-0.00144699,-0.00013448,-0 .00075161,0.00018548,-0.00086446,-0.00193626,-0.00341213,-0.00419948,0 .00124259,-0.00054892,-0.00054153,0.00012596,0.00024598,-0.00003384,-0 .00065276,0.00019207,0.00059271,-0.00068712,0.00130737,0.00046444,-0.1 1012858,0.06767660,0.12269181,0.00479269,-0.00401505,0.00795232,-0.365 54930,-0.06530648,0.16216036,-0.04718616,-0.00593346,0.00752448,-0.000 53492,-0.00046820,0.00587560,-0.00070340,0.00010174,0.00027656,0.00053 689,0.00017202,0.00098635,-0.00211493,0.00110658,-0.00118589,0.0026410 4,-0.00100145,-0.00457711,-0.00022626,-0.00043997,0.00044981,-0.000301 28,0.00007069,-0.00019858,-0.00000508,0.00004966,-0.00002325,0.0000385 8,-0.00002329,-0.00003273,-0.00034675,0.00025349,-0.00059959,0.7047675 8,-0.00558703,0.00460957,0.00664197,-0.06975999,-0.07424742,0.05136003 ,-0.00020475,0.00365436,-0.00021037,-0.00123402,-0.00052823,-0.0014631 0,0.00122661,0.00007549,0.00064141,-0.00065592,0.00050120,0.00073574,- 0.00049839,-0.00000375,-0.00099613,0.00216962,0.00113550,0.00033422,-0 .00010447,-0.00013747,0.00010071,0.00006540,-0.00012020,0.00005352,-0. 00005089,-0.00005603,0.00007491,-0.00002252,-0.00001853,0.00010438,-0. 00081843,0.00008085,0.00027641,0.07347516,0.18624767,0.02896358,0.0089 6651,-0.02104678,0.16039589,0.04949173,-0.21372111,-0.00390175,-0.0030 8940,0.01608623,-0.00350362,-0.00040339,-0.00407356,0.00115065,0.00149 069,0.00012960,-0.00119613,0.00006996,-0.00044055,0.00021273,0.0007399 4,0.00086618,-0.00517772,-0.00024390,-0.00192379,-0.00014344,0.0001435 6,0.00011968,-0.00032855,-0.00001055,-0.00009885,-0.00004133,-0.000256 28,0.00010451,0.00003320,-0.00001325,-0.00014232,-0.00118585,-0.001850 51,0.00049018,-0.09257966,-0.13104809,0.63847011,0.00076520,0.00038386 ,-0.00129236,-0.02868131,-0.00191244,-0.00501206,0.00227681,-0.0011117 7,0.00278441,-0.00006778,0.00041714,-0.00034534,0.00008940,0.00007256, -0.00007899,-0.00016526,-0.00009347,-0.00022310,0.00024348,0.00008931, 0.00026048,-0.00105044,-0.00015567,-0.00018938,0.00001374,-0.00003805, -0.00001536,-0.00003454,0.00001933,-0.00002397,0.00001864,-0.00001012, -0.00001549,-0.00001159,-0.00002687,-0.00008361,-0.00003141,-0.0002202 0,-0.00025779,-0.19614146,-0.00147888,-0.04385026,0.47724284,0.0001946 4,-0.00486245,-0.00179024,-0.00605196,0.00562981,-0.00301051,-0.001425 72,0.01085063,0.00385550,0.00122178,-0.00004439,0.00059462,-0.00074757 ,-0.00013245,-0.00009859,0.00050044,-0.00016529,-0.00031770,-0.0002677 0,-0.00029605,0.00117665,-0.00191806,-0.00036817,-0.00132887,0.0001511 3,0.00028107,-0.00009360,-0.00014552,0.00002912,-0.00009207,-0.0000071 4,0.00001427,-0.00003427,0.00002151,0.00001471,-0.00001009,0.00006387, 0.00000879,0.00007707,0.00016702,-0.07068076,0.00644700,-0.00164431,0. 52178919,0.00000115,-0.00154554,0.00015670,0.01452156,0.00070475,0.012 91507,0.00068755,0.00321457,-0.00174409,0.00034657,-0.00037586,0.00021 033,0.00000323,-0.00042667,0.00011299,0.00023879,0.00012573,0.00028975 ,-0.00025054,-0.00022142,-0.00007840,0.00075170,-0.00025776,0.00051062 ,0.00004756,0.00010061,-0.00007488,0.00008457,0.00002343,0.00000387,-0 .00001383,0.00005192,-0.00000569,0.00001243,0.00002464,0.00011814,0.00 003068,0.00059575,0.00019586,-0.04441846,0.00516738,-0.10709462,-0.012 41753,-0.01551091,0.57100323,-0.00014690,-0.00089424,-0.00044749,-0.00 102406,0.00025522,-0.00358896,-0.00078987,0.00221500,0.00118245,0.0000 8029,-0.00004737,0.00015473,-0.00012728,0.00009262,0.00013169,-0.00000 343,-0.00003213,-0.00013515,-0.00009894,-0.00004400,0.00025196,-0.0004 9980,-0.00005378,-0.00058282,0.00003435,0.00003079,0.00001781,-0.00007 722,0.00000173,-0.00002773,-0.00000943,-0.00000427,-0.00000597,-0.0000 1223,-0.00002805,-0.00010605,0.00004115,-0.00002144,0.00005290,-0.0184 3688,-0.02954047,0.00475082,-0.07927392,-0.09123896,0.00830722,0.09207 003,-0.00004092,-0.00022793,0.00013962,0.00122749,0.00022949,-0.000966 55,-0.00010235,-0.00024496,-0.00003926,-0.00002849,-0.00001496,0.00002 826,-0.00000825,0.00004333,0.00008000,-0.00002344,-0.00000620,-0.00003 752,0.00001986,0.00001060,-0.00000510,0.00003679,0.00001578,-0.0000601 4,0.00000974,-0.00001477,0.00000187,-0.00000804,-0.00000153,-0.0000005 8,-0.00000411,-0.00000125,-0.00000102,-0.00000828,-0.00001362,-0.00004 760,0.00001666,-0.00000327,0.00003190,-0.00178221,0.00378016,-0.000356 14,-0.08883200,-0.25780007,0.02418952,0.09932226,0.28160138,0.00019244 ,0.00021453,-0.00007703,-0.00070074,0.00013806,-0.00104812,0.00025496, 0.00075693,0.00048573,-0.00000418,0.00001290,-0.00001856,-0.00007384,0 .00009309,0.00008173,-0.00004044,-0.00004168,-0.00014714,0.00006556,-0 .00003512,0.00014982,-0.00029042,-0.00003876,-0.00014562,0.00000751,0. 00001507,0.00001989,-0.00002392,0.00001032,-0.00000900,-0.00000154,-0. 00000563,-0.00000081,-0.00000229,-0.00001608,-0.00006376,-0.00000260,- 0.00004890,-0.00000226,-0.00296851,-0.01015820,0.00153063,0.00683071,0 .02298448,-0.04895758,-0.00849673,-0.02504652,0.04799400,-0.00016546,0 .00107415,0.00007603,-0.00154514,0.00092652,-0.00338943,-0.00010062,-0 .00222300,-0.00001713,-0.00052707,0.00004202,-0.00007141,0.00012860,0. 00023507,0.00017181,-0.00021588,-0.00000421,-0.00009260,0.00007874,0.0 0008909,-0.00018758,0.00004064,0.00002430,-0.00008955,-0.00000959,-0.0 0007597,0.00003085,-0.00002782,-0.00000217,0.00000293,-0.00000408,-0.0 0002042,0.00000648,-0.00001646,-0.00005505,-0.00014754,-0.00007915,-0. 00009154,-0.00001760,-0.02343777,0.01756831,0.01888752,-0.12046660,0.0 8838543,0.07914577,0.00711417,-0.00696177,-0.00727992,0.13700588,-0.00 001713,-0.00013806,0.00013896,-0.00078605,-0.00017223,0.00052311,-0.00 008460,-0.00023035,-0.00007768,0.00012212,0.00000507,0.00006937,-0.000 06686,-0.00005272,-0.00010592,0.00006413,-0.00002075,0.00000356,0.0000 3739,0.00005136,0.00003169,-0.00000822,0.00006873,0.00004076,-0.000017 61,-0.00001503,0.00000554,0.00001125,-0.00000446,0.00000442,0.00000478 ,0.00000163,-0.00000131,0.00000770,0.00001848,0.00005600,0.00001112,0. 00002390,-0.00004487,-0.00153941,0.00225206,0.00183033,0.08765951,-0.1 3893989,-0.08725269,0.01652961,-0.02020822,-0.01781303,-0.09551236,0.1 5058056,-0.00024504,0.00045005,-0.00048932,-0.00176415,-0.00050892,-0. 00036695,0.00061515,-0.00083073,0.00015556,-0.00021289,0.00006050,-0.0 0014912,0.00013564,0.00004448,0.00003454,-0.00012901,0.00001117,-0.000 02477,0.00004594,-0.00002793,-0.00003553,-0.00006119,0.00001750,0.0000 4586,-0.00001183,0.00000486,0.00001320,-0.00000573,-0.00000408,0.00000 329,0.00000810,0.00000729,-0.00000061,-0.00000358,-0.00001269,-0.00003 497,-0.00002558,-0.00006141,-0.00004672,-0.00495480,0.00865086,0.00774 265,0.07667915,-0.08684348,-0.12829292,-0.00220421,0.00177789,0.001287 24,-0.08571700,0.09736697,0.13513267,-0.00174331,0.00028352,0.00008659 ,0.00173227,0.00002777,0.00016104,0.00004347,-0.00008720,0.00005930,-0 .00011168,-0.00016726,-0.00009486,0.00015819,-0.00000595,0.00016811,-0 .00009269,0.00006181,0.00007043,-0.00010028,-0.00003203,-0.00007282,0. 00016794,-0.00009683,0.00000763,-0.00003895,0.00004494,0.00003460,-0.0 0000149,0.00000942,-0.00000323,-0.00000520,0.00001835,0.00000521,-0.00 000755,-0.00001457,-0.00001936,-0.00000407,0.00015942,0.00007518,0.000 71468,0.00984631,-0.03230148,-0.05015089,0.00585321,-0.01957165,0.0002 7359,-0.00211130,0.01203493,0.00114596,-0.00660690,0.01636105,0.054456 95,-0.00048198,-0.00055152,0.00007471,-0.00015422,-0.00003792,0.000274 70,0.00007487,-0.00006497,-0.00006749,0.00008749,0.00003032,0.00004583 ,-0.00010530,0.00004279,-0.00005624,0.00005576,-0.00004210,-0.00004880 ,0.00006189,0.00002880,0.00004562,-0.00004597,0.00003168,0.00005925,0. 00000432,-0.00001017,-0.00000780,0.00001080,0.00000530,0.00000188,-0.0 0000144,-0.00000977,0.00000095,0.00000591,0.00000547,0.00001280,0.0000 0614,-0.00002939,0.00000343,0.00065424,-0.00088214,-0.00123775,0.00671 898,-0.06775843,0.07126461,0.00264376,-0.00744052,0.02907869,-0.002631 73,0.00643043,-0.01975420,-0.00560527,0.06807943,0.00129521,0.00048937 ,-0.00031508,0.00100308,-0.00009326,-0.00089812,-0.00001544,0.00001256 ,0.00021734,-0.00009603,-0.00008170,-0.00009019,0.00006773,0.00002747, 0.00013638,-0.00007455,0.00002441,-0.00000970,-0.00004469,0.00000043,0 .00000790,0.00000232,-0.00008205,-0.00009058,-0.00002721,0.00002964,0. 00004508,-0.00001922,0.00000586,-0.00000452,-0.00000482,0.00000693,0.0 0000407,-0.00001436,-0.00001343,-0.00003810,0.00001555,0.00008732,0.00 004418,-0.00243841,0.00213850,-0.00985613,-0.02209953,0.07100652,-0.28 957920,0.00058634,0.00081501,-0.00200163,-0.00107309,0.00517748,-0.016 15751,0.02213774,-0.07984707,0.31688419,-0.00370283,-0.00170630,0.0006 3260,0.00395069,-0.00684025,0.02723547,0.00036849,0.00038060,0.0015359 0,-0.00089200,-0.00040897,0.00002416,-0.00042326,0.00018066,-0.0003379 8,0.00014689,-0.00011466,-0.00022870,0.00018214,-0.00002688,0.00019861 ,-0.00025222,-0.00005046,0.00000575,0.00007000,-0.00007160,-0.00004049 ,0.00001643,0.00003578,-0.00001332,0.00001516,-0.00003016,-0.00000911, 0.00001098,-0.00000607,0.00009504,-0.00085199,-0.00091600,-0.00029852, -0.05823998,0.00642823,-0.02977981,-0.00305394,0.00730790,-0.02959421, 0.00081895,-0.00062834,0.00034840,0.00109085,0.00041308,0.00070368,-0. 00557981,-0.00039983,-0.00167140,0.06633320,-0.00156447,0.01092549,0.0 0199046,0.00237406,0.00301884,0.00843000,-0.00005649,-0.00607486,-0.00 258133,-0.00200268,0.00032761,0.00030729,0.00110235,-0.00035602,-0.000 14273,-0.00039681,0.00024905,0.00052208,-0.00014298,-0.00004160,-0.000 87982,0.00131925,0.00010020,0.00025720,0.00004861,-0.00013631,-0.00002 159,0.00003307,-0.00004676,0.00002585,0.00005034,0.00004493,-0.0000266 1,-0.00003064,-0.00005422,-0.00007085,-0.00070351,-0.00041831,-0.00080 932,0.00362447,-0.05574570,0.06723211,-0.00024849,0.00265084,-0.000506 22,0.00090404,0.00029714,0.00027089,-0.00061475,0.00026076,0.00000268, -0.00041964,0.00155976,0.00029832,-0.00327764,0.04411117,0.00219052,0. 00279892,0.00170017,-0.00072939,0.00528968,-0.01764590,-0.00217284,-0. 00194854,-0.00062777,-0.00128037,-0.00084862,-0.00003279,0.00055954,-0 .00019102,0.00058251,-0.00029984,0.00028297,0.00036288,-0.00037046,-0. 00004427,-0.00055894,0.00111715,-0.00033688,0.00018770,-0.00007298,0.0 0001949,0.00004611,0.00003520,0.00003965,-0.00000318,-0.00001253,0.000 07693,0.00000689,-0.00001712,-0.00006110,-0.00004886,-0.00094087,0.000 10343,0.00021347,-0.02483763,0.06715588,-0.30169920,-0.00081221,0.0025 4870,-0.00812791,-0.00019318,-0.00031979,0.00016495,-0.00055873,0.0002 4656,0.00046368,-0.00157644,-0.00008861,0.00108219,0.02974352,-0.07466 003,0.32479667,-0.27383716,0.04418807,-0.08764911,0.00308984,-0.000880 04,-0.00100684,0.00035790,0.00021256,0.00052155,0.00014346,0.00024710, 0.00017969,-0.00017727,0.00006793,0.00012861,0.00000155,-0.00009007,-0 .00017563,0.00022650,0.00006650,-0.00004615,-0.00003445,0.00018378,0.0 0004860,0.00007202,-0.00030503,-0.00017611,-0.00001520,0.00000664,0.00 000276,-0.00000774,-0.00002016,-0.00001778,-0.00000224,-0.00004291,-0. 00008846,-0.00000959,-0.00000303,-0.00002139,-0.00123308,-0.00041135,- 0.00016551,-0.00120741,-0.00031169,0.00205770,0.00012175,-0.00001015,- 0.00020302,0.00002103,-0.00007589,0.00038867,-0.00164840,-0.00098143,0 .00212275,0.00011687,0.00026576,-0.00008189,0.30067255,0.04311071,-0.0 5558927,0.01867765,0.00637640,-0.00227524,0.00015510,-0.00030722,0.000 84533,0.00074510,0.00046155,0.00011950,0.00017445,-0.00026505,0.000045 84,0.00007328,0.00010227,-0.00008976,-0.00013343,0.00011030,0.00008878 ,0.00033890,-0.00002488,0.00007596,-0.00033380,-0.00033687,0.00003804, 0.00012227,0.00000746,-0.00000081,-0.00000397,0.00000797,0.00001098,0. 00001847,0.00002591,0.00000061,0.00005404,-0.00003515,0.00002387,0.000 00015,0.00012958,0.00017990,0.00008706,-0.00003745,-0.00042270,0.00056 259,-0.00009425,0.00003686,-0.00019408,0.00000582,0.00007757,-0.000260 51,-0.00095176,0.00056798,0.00017447,-0.00003252,0.00003669,-0.0000888 9,-0.04767286,0.05421165,-0.08474710,0.01774415,-0.07916734,-0.0311847 3,0.00515157,-0.01066264,0.00185292,0.00130286,-0.00545803,-0.00124321 ,0.00037976,-0.00015422,-0.00007614,-0.00031261,0.00004957,-0.00000406 ,0.00000015,-0.00020012,0.00000969,0.00010586,0.00030257,0.00042565,-0 .00053551,-0.00037212,-0.00008656,0.00017181,0.00034883,-0.00004973,0. 00000540,-0.00001283,-0.00000741,-0.00000309,0.00002622,-0.00008925,-0 .00007082,-0.00019505,0.00009319,0.00009135,-0.00006933,-0.00084609,-0 .00063925,0.00095709,0.00036009,0.00033892,-0.00091817,0.00004275,-0.0 0015310,0.00053764,0.00002792,-0.00010991,0.00041907,0.00212657,0.0004 2491,0.00015941,-0.00006039,-0.00034293,0.00022180,0.09264663,-0.01968 089,0.08697149,-0.13062200,-0.11868768,0.02186932,-0.00111586,0.000570 37,0.00279749,-0.00003627,0.00111142,-0.00099260,0.00026580,0.00013320 ,0.00040770,-0.00010622,-0.00010313,-0.00005043,0.00009718,0.00002035, 0.00007137,-0.00012918,-0.00008272,-0.00003791,0.00031738,-0.00013441, -0.00016826,-0.00000739,0.00030291,0.00001541,0.00000851,0.00000236,-0 .00000081,0.00000582,0.00001930,0.00000299,0.00001249,0.00001726,0.000 05278,0.00003742,0.00004943,-0.00001290,0.00045551,-0.00043595,-0.0005 0612,-0.00029436,-0.00017419,-0.00012355,-0.00004929,-0.00007021,0.000 40348,0.00001136,-0.00000033,0.00009328,0.00043612,-0.00004572,0.00034 296,-0.00002563,-0.00020883,0.00017532,-0.01544579,-0.02408687,0.00495 262,0.13886888,-0.11793749,-0.21293143,0.03529746,-0.00304101,-0.00363 656,0.00215144,-0.00100716,0.00069065,-0.00038665,0.00043345,0.0001066 9,0.00058395,-0.00039665,-0.00000906,0.00000682,0.00017543,-0.00017036 ,-0.00018452,0.00029714,0.00013214,0.00008315,0.00012013,0.00040217,-0 .00012579,-0.00007788,-0.00050989,-0.00011222,0.00001578,-0.00000657,0 .00001118,0.00000103,-0.00001433,-0.00001867,0.00001941,-0.00001919,-0 .00005046,0.00000867,-0.00000836,-0.00011310,0.00117854,-0.00000472,0. 00086750,0.00025110,-0.00011800,-0.00002798,-0.00002365,0.00000030,-0. 00014997,-0.00006527,0.00002236,-0.00004759,-0.00009388,-0.00001228,-0 .00009400,-0.00020391,0.00028276,0.00014147,0.00380078,0.00641386,-0.0 0212626,0.13110110,0.23060916,0.02221017,0.03501854,-0.05173568,0.0200 0862,0.02752962,-0.00847849,0.00134706,0.00001685,0.00127575,-0.000195 04,-0.00049831,-0.00037276,0.00038681,0.00000046,-0.00004084,-0.000138 76,0.00012479,0.00023718,-0.00029325,-0.00004170,-0.00018444,-0.000081 33,0.00003320,0.00031363,-0.00010720,0.00008580,-0.00008369,-0.0000014 2,0.00001073,-0.00001212,-0.00000476,-0.00000050,0.00001164,-0.0000047 1,0.00003247,0.00003052,0.00002342,0.00006253,0.00002961,-0.00214922,0 .00085988,-0.00427899,-0.00042089,0.00090017,-0.00013572,0.00020821,-0 .00000152,0.00011431,0.00005692,-0.00003777,0.00011705,0.00009315,-0.0 0003245,0.00032669,0.00116951,-0.00184635,-0.00119813,-0.00507419,-0.0 0970422,0.00115629,-0.02659705,-0.03916281,0.06023823,-0.08226284,0.07 605137,0.04872246,-0.00119537,-0.00145228,0.00329973,-0.00039643,0.000 33462,0.00017733,0.00008470,0.00007495,0.00020798,-0.00005159,-0.00005 812,-0.00003134,-0.00000667,0.00002118,0.00008018,-0.00000847,-0.00005 269,-0.00004547,-0.00051840,-0.00001537,-0.00073608,-0.00111559,0.0002 9141,-0.00107317,-0.00000163,0.00000814,-0.00000912,0.00000110,0.00001 358,0.00000238,0.00001589,0.00002730,0.00008193,0.00002114,0.00004330, 0.00001708,0.00051030,0.00002343,0.00026686,-0.00001918,0.00006590,0.0 0015328,-0.00000504,-0.00001295,-0.00004984,-0.00004158,-0.00014535,0. 00030436,0.00035514,0.00012874,0.00000506,-0.00009901,-0.00005500,0.00 013523,-0.01120516,0.02350691,0.01585665,0.00731551,-0.01455565,-0.010 43605,0.08862321,0.07537811,-0.19172431,-0.10012619,-0.00451796,0.0091 5742,0.00367050,0.00068530,0.00005815,-0.00053678,-0.00014754,0.000006 82,0.00003710,0.00000905,-0.00000944,-0.00002053,0.00008656,0.00001713 ,-0.00003323,-0.00012609,0.00011537,0.00041292,0.00067294,-0.00065653, -0.00038510,0.00026698,0.00056825,0.00074235,-0.00001238,-0.00001180,- 0.00001337,0.00001003,0.00001923,0.00004016,-0.00001451,0.00001483,0.0 0002859,-0.00002946,-0.00000478,0.00001878,-0.00047367,-0.00009184,0.0 0114287,0.00019793,0.00032020,0.00009953,0.00002758,-0.00003774,-0.000 02699,-0.00009248,-0.00001122,-0.00004269,-0.00011215,0.00005724,-0.00 008281,-0.00003265,-0.00099149,-0.00011594,0.00176549,-0.00439563,-0.0 0174236,0.01070234,-0.02121933,-0.01334941,-0.08424343,0.20881946,0.05 038357,-0.10307243,-0.11320150,0.01560100,-0.02261806,-0.02043063,0.00 085761,0.00057682,0.00078417,-0.00007845,-0.00005130,-0.00031304,0.000 08062,-0.00005230,0.00007182,-0.00003503,0.00005545,0.00017415,-0.0003 3913,0.00011699,0.00030937,0.00008087,-0.00023159,-0.00062118,-0.00119 865,0.00037081,0.00014148,-0.00002301,-0.00000213,-0.00002531,0.000001 99,0.00004583,0.00005194,-0.00000955,0.00003133,0.00007853,-0.00001031 ,0.00013153,0.00016571,-0.00341553,0.00021934,-0.00212097,0.00022302,- 0.00079929,-0.00050739,0.00010142,-0.00002921,0.00010557,0.00023534,-0 .00005158,0.00018361,0.00021830,-0.00014698,0.00013331,0.00034129,0.00 255087,0.00011365,-0.00339087,0.00921626,0.00605987,-0.00269508,0.0034 5704,0.00266998,-0.05692943,0.11028261,0.12617688\\0.00000292,0.000003 08,0.00000442,-0.00000612,-0.00000275,-0.00000919,0.00000480,0.0000004 5,0.00000754,-0.00000085,-0.00000169,-0.00000674,-0.00000116,0.0000006 2,0.00000170,0.00000065,-0.00000204,-0.00000029,0.00000085,-0.00000013 ,0.00000108,-0.00000336,0.00000175,-0.00000240,0.00000104,-0.00000003, 0.00000048,-0.00000025,-0.00000073,0.00000018,-0.00000011,-0.00000043, 0.00000017,0.,-0.00000047,-0.00000003,0.00000142,0.00000044,0.00000232 ,0.00000619,0.00000087,0.00001062,-0.00000378,0.,0.00000310,-0.0000015 9,-0.00000127,-0.00000227,-0.00000096,0.00000182,-0.00000064,0.0000010 1,0.00000204,-0.00000509,-0.00000012,0.00000043,-0.00000265,0.00000044 ,-0.00000133,-0.00000163,-0.00000002,0.00000007,0.00000065,-0.00000101 ,-0.00000070,-0.00000133\\\@ The archive entry for this job was punched. ... FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER Job cpu time: 0 days 1 hours 35 minutes 33.0 seconds. Elapsed time: 0 days 0 hours 6 minutes 0.7 seconds. File lengths (MBytes): RWF= 315 Int= 0 D2E= 0 Chk= 16 Scr= 1 Normal termination of Gaussian 16 at Thu Sep 24 12:02:38 2026.